SAND80-8003

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CHEMKIN: A General-Purpose,
Problem-Independent, Transportable,
Fortran Chemical KineticsCode Package
Issued b y Sandia Laboratories, operated f o r the United States Department
of E n e r g y b y Sandia Corporation.

NO1 ILE

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 SAND80-8003
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c

CHEMK IN :
A GENERAL-PURPOSE, PROBLEM-INDEPENDENT,
TRANSPORTABLE,
FORTRAN CHEMICAL KINETICS CODE PACKAGE

Robert J . Kee
AppliedMathematir,s Division I
James A . hI.i 1 1er
Combgstion Physic.; Division
Thomas H . Jefferson
AppliedMathematics Division I 1
S a n d i a National Laboratories, Livermore

ABSTRACT

The CHEMKIN package i s comprised of two majorcomponents--the INTERPRETER

a n d t h e gas-phasesubroutinelibrary. The INTERPRETER i s a FORTRAN code which
i s used t o read a symbolic descrigtion o f an arbitrary,user-specified chemical
reaction mechanism. The o u t p u t of the INTERPRETER i s a d a t a f i l e w h i c h forms
a link t o theqas-phasesubroutinelibrary.Thislibrary i s a collectioc o f
a b o u t 200 modular FORTRAN subroutines which may be called t o return thermodynamic
properties, chemical productionrates,derivatives crf thermodynamic properties,
derivatives of chemical productionrates,orsensitivityparameters. Thermo-
dynamic propertiesforthe chemical speciesare givenin terms of polynomial
f i t s t o thespecificneats, and arestored on a thermodynamic d a t a base. The
d a t a base is i n exactlythe same f o r m a t asthe one used inthe NASA chemical
equilibrium code. Therefore,theuser may e l t h e r supply his own d a t a baseor
use the NASA d a t a base directly.

314
 ACKNOWLEDGMENT

Donna M i t c h e l l h a s p l a y e d a k e yr Q l et h r o u g h o u tt h ed e v e l o p m e n to f
CHEMKIN. She d e s i g n e da n dw r o t et h e NTERPRETER, andshe did a significant
p o r t i o no ft h ep r o g r a m m i n gi nt h eG a s - P h a s eS u b r o u t i n eL i b r a r y . Her
e n t h u s i a s t i c and i n n o v a t i v e c o n t r i b u t , i o n s d r e v e r y much a p p r e c i a t e d .

We a r eg r a t e f u lt oo u rc o 1 l e a g u f : sa tS a n d i a - - M i k eK o s z y k o w s k i ,S t e v e
M a r g o l i s , Bob C a t t o l i c a , R e g g i e M i t c ' , l e l l , M i t c h Smooke, and L i n d a P e t z o l d - - w h o
h a v eu s e dv a r i o u sv e r s i o n s o f CHEMKIN d u r i n g i t s d e v e l o p m e n t .T h e i re x p e r i e n c e s
w i t ht h ec o d ea n dt h e i r commentshavehe1ped t o shape t h ef i n a lp r c d u c t . We
a r ee s p e c i a l l yi n d e b t e dt oM i k eK o s z y k o w s k i whose s p e c i a lr e q u i r e m e n t sa n d
t h o u g h t f u ls u g g e s t i o n sa r ed i r e c t l ! .r e s p o n s i b l ef o r many o f t h e c a p a b i l i t i e s
inthe code.

We w o u l d l i k e t o t h a n k Bob T . l c k e ro ft h eC a n d i aP u b l i c a t i o n sD i v i s i o n
f o rh i se f f o r t si no r g a n i z i n g amr e d i t i n gt h em a n u s c r i p t . We a r ea l s og r a t e f u l
t oJ u d yF o s t e ra n dG r a c i eC a l d e r a who have p a t i e n t l y t y p e d many d r a f t s , a n d t o
S h e r r y Bowen who p r e p a r e dt h ef i n a lm a n u s c r i p t .

We a p p r e c i a t e t h e s u p p o r t o f t h e p r o j e c t b y Jim P o o l , DOE A p p l i e d
MathematicalSciencesProgram,and 3 i l l Adams, DOE ChemicalPhysicsProgram.

516
 CONTENTS

Page
-
I. I n t r o d u c t i o n 13

1. Overview 13
2. S t r u c t u r e o f CHEMKIN 15
3. Exampl e 15
4. T r a n s p o r t a b i l i t y 18
5O. rganization o f t h eR e p o r t 18

11. ThermodynamicandChemicalRateExpressions 21

1. Choice o f V a r i a b l e s 21
2. Equation o f S t a t e 22
3, Mole-MassConversions 22
4 . Thermodynamic P r o p e r t i e s 24
28
5. ChemicalRoteExpressions
6. The P a r t i a l D e r i v a t i v e s 32
7. E q u a t i o n of S t a t c D e r i v a t i v e s 34
a. Mole-MassConversionDerivativ'es 36
9. Thermodynamic P r o p e r t y D e r i v a t i v e s 39
10. C h e m i c a lR a t eE x p r e s s i o nD e r i v a t i v e s 40
11. S e n s i t i v i t yP a r a m e t e r s 50

111. The Mechanics o f U s i n g CHEMKIN 53

1. S t r u c t u r e of CHEMKIN 53
2. J oCb ol~trol 55

I
V . Using the f NTERPRETER 57

1. E l enla ,: Cards 57
2. Thermodynamic Data 60
3. Species Cards 63
4. React.ionMechanismDescription 64
5. E r r oCr h x k s 70
6. Access t o INTERPRETER O u t p u t 70

V. QuickReferenceGuide t o t h e Gas-Phase S u b r o u t i n e L i b r a r y 71

1. Initialization 72
2. I n f o r m a t i o n abou'L Elements 72
3. I n f o r m a t i o na b o uSt p e c i e s 72
4. I n f o r m a t i o an b o uRt e a c t i o n s 73
5. Gas C o n s t a n t sa n dU n i t s 73

7
 Page
-
6E. q u a t i o noSf t a t e 73
7 . Mole-Mass Conversion 74
8. Thermodynamic P r o p e r t i e(sN o n d i m e n s i o n a l 74
9 . ThermadynamicProperties(MassUnits) 75
10. Thermodynamic P r o p e r t i e s( M o l a U r nits) 75
11. Mean ThermodynamicProperties(MassUnits) 76
12. Mean T h e r m o d y n a m i cP r o p e r t i e s( M o l a U r nits) 76
13. C h e m i c aPl r o d u c t i oRn a t e s 77
14. E q u i l i b r i u mC o n s t a n t s andRate o f P r o g r e s sV a r i a b l e s 78
15. S e n s i t i v i tPya r a m e t e r s 79
16. D e r i v a t i v e so fE q u a t i o no fS t a t e 80
17. M o l e - M a s C s onversioD n erivatives 82
18. D e r i v a t i v e s o f M o l a C r oncentrations 82
19. D e r i v a t i v e s o f theThermodynamicProperties(MassUnits) 83
20. D e r i v a t i v e s o f t h eT h e r m o d y n a m i cP r r J p e r t i e s( M o l a U
r nits) 83
21. D e r i v a t i v e s o f t h eC h e m i c aPl r o d u c t i o nR a t e s 84

VI
. A1 p h a b e t i c a lL i s t i n go ft h e Gas-Phase S u b r o u t i n e 87
L i b r a r yw i t hD e t a i l e dI n s t r u c t i o n s .

I I. Savpl e P r o b l em
V 173

1. I n p utto INTERPRETER 17 5
2. Output from INTERPRETER 177
3. U s e r ' s FORTRAN Code 178
4. I n p u t o FORTRAN Code 181
5. O u t p uftr o m FORTRAN Code 181
6. Comments on Use o f LSODE 182

REFERENCES 185

APPENDIX A. STORAGE ALLOCATION I N THE WORK ARRAYS 187

APPENDIX 8. A THERMODYNAMIC DATA BASE FOR TYPICAL COMBUSTION PROBLEMS 191

APPENDIX C . MICROFICHE L I S T I N G OF CHEMKIN

8
 NOMENCLATURE

CGS UNITS

ank
Coefficients t o f i t s of thennodynamic d a t a depends on n

a;: S t a n d a r d s t a t es p e c i f i c Helmholtz f r e e energy ergs/g

for the k t h species
-0
a Mass-weighted mean standardstate Helmholtz ergs/ g
f r e e energy

S t a n d a r d s t a t e Helmholtz f r e e energy for the ergs/mol e

k t h species

Mol ar-weighted mean standard state Helmhal t z ergs/mol e

free energy

Pre-exponentialfactorintherateconstant depellds on
of the i t h rezction reac t i on
C Specificheat a t constantpressure o ft h e kth ergs/(g K )
pk spec i es
Mass-weighted mean specific heat a t constant
pressure
C0 S t a n d a r d state specific heat a t constantpressure ergs/ (mol e K )
pk o f the k t h species

C S ecific heat at constant pressure o f the ergs/(mole K )

pk k f h spec i es

'5P Molar-weighted mean specific h e a t a t constant ergs!(mole K)

pressure

. C
'k
Specificheat
speci es
a t constant volumeof the k t h

Mass-weighted m a n specific heat a t constant

vol ume

9
 CGS UNITS

Specific heat a t constant volume o f the k t h ergs/(mole K )

spec i e s
Molar-weighted mean specific heat at constant ergs/(mol e K)
volume
Chemical creationrate of the k t h species mol es/ ( cm3 sec)

Chemical destructjonrate o f the k t h species mol es/ ( cm3 sec )

Activation energy i n therateconstant of the [cal /mol e l

i t h reaction[definedin E q . (11.5.511

S t a n d a r d st.atespecific Gibbs f r e e energy

for the k t h species
Mass-weighted mean standardstate Gibbs f r e e
energy ergs/ g
S t a n d a r d s t a t e Gibbs f r e e energy for
the k t h species ergsirno1 e
Molar-weightzd mean s t a n d a r d s t a t e Gibbs
f r e e energy ergs/mol e
Specificenthalpy of the k t h species ergs/g
Mass-weighted mean specificenthalpy ergs/ g
S t a n d a r d stdteenthalpy of the kth species ergs/mol e
E n t h a l p y o f the k t h species ergs/mol e
Molar-weighted mean enthalpy ergs/mol e
Reaction index
Total number cfreactions
Spec i es index
Forward rateconstant of theithreaction depends on
reaction

Reverse rateconstant of the i t h reaction depends on

reaction

10
 CGS UNITS

K Total number of species

Equi 1i bri urn constant i n concentration uni t s depends on

KC
fortheithreaction reaction

Equilibriumconstantinpressureunitsfor depends on
the i t h reaction reaction

N Number of coefficientsin polynomial f i t s t o

CF/R
P Pressure dyneslcm?

Pressur: of one s t a n d a r d atmosphere dyneslcrn?

'atm
Rate of progress of theithreaction mol es/ ( cm3sec)
qi
R Universalgasconstant ergs/ ( mol e K 1
Universal gas constant, i n same unitsas [cal/(mole K ) ]
RC
activation energy Ei
0
'k
S t a n d a r d state specific entropy of the
k t h species ergs/(g K )
-0
S Mass-weighted mean standardstate
specific entropy ergs/(g K )
Standard s t a t e entropy o f the k t h species evds/ (mol e K )
Entropy o f the k t h species ergs/ (mol e K
Molar-weighted mean standardstateentropy ergs/ (mol e K )
T Temperature K

Specificinternal energy o f the k t h species ergs/g

Mass-weighted mean specificinternal energy ergs/g

'k
Internal energy of the k t h sptcics ergs/mol e
U Molar-weighted mean internal energy ergs/mol e

Mass f r a c t i o n of the k t h species

'k

*k
Mole f r a c t i o n of k t h species

11
 CGS UI4ITS

CX,l M o l a rc o n c e n t r a t i o no f kth s p e c i e s mol es/cm3

M o l e c u l a rw e i g h to f kthspecies g/mol e
k'
T.i Mean m o l e c u l a r w e i g h t g/mol e

GREEK

Enhanced t h i r d body e f f i c i e n c i e s o f t h e k t h s p e c i e s
%i
i nt h ei t hr e a c t i o n .

Temperatureexponent intherateconstantofthe
i t hr e a c t i o n .

Kroneckerdel t a ; bi = 0 for i # j, hij =

1 for i = j .

P Mass clensi t y . g /cm3

C h a r a c t e r i s t i cc h e m i c a ld e s t r u c t i o nt i m e s ec
'k
o f t h ek t hs p e c i e s .

S t o i c h i o m e t r i cc o e f f i c i e n t so ft h ek t hs p e c i e s
k' i
i n t h e ith r e a c t i o n , w k i - $'i-

t
Stoichiometric c u e f f i c i e n t s c f t h e k t h
"k i
reactant species i nt h ei t hr e a c t i o n .
II
Stoichiometriccoefficientsofthekth
'k i
p r o d u c ts p e c i e si nt h e ithreaction.

C h e m i c a lp r o d u c t i o nr a t e o f thekthspecies. mol e / ( cm3 sec)

wk

12
 CHEMKIN: A GENERAL-PURPOSE,
PROBLEM-INDEPENDENT,
TRANSPORTABLE,
FORTRAN CHEMICAL KINETICS CODE PACKAGE

I. Introduction

1. Overview

CHEMKIN i s a package of FORTRAN programs which are designed t o f a c i l i t a t e

a chemist'sinteraction withthe computer in modeling chemical kinetics. The
modeling processrequires t h a t thechemistfornlulate a n applicablereaction
mectlanism (withrateconstants) and t h a t he formulate and solve a n appropriate
system of governingequaticns. Once t h e mechanism a n d governing equationsare
defined, CHEMKIN provides a means t o describesymbolicallythereaction
mechanism ( t h e I N T E R P R E T E R ) a n d a means todescribe c o m p u t a t i o n a l l y a n a r b i t r a r y
system of governingequations(The Gas-Phase Subroutine L i b r a r y ) . CHEMKIN
does n o t provide a means t o solvethegoverningequdtions;thereforeselxtion
a n d implementation o f d solution method i s l e f t t o th(-; user.

I n p u t t o the INTERPRETER nzy be any number o f reversibleorirreversible

reactions,includingthose w i t h arbitrary t h i r d bodies,photons,orionic
speciesasreactants or products. A l s o , enhanced third body efficiencies may
be specifiedfor any of thespecies i n three body reactions. The i n p u t tothe
INTERPRETER i s infamiiiarchemical, n o t computational, n o t a t i o r , . !n t h i s
aspect CHEMKIN may be considered t o be a computer lanquage which tl,anslates
chemical reaction nomenclature into FORTRAN code. As a r e s u l t thedefinition
a n d modification of a mecnanism i s easy, a n d feedback on the effect o f a
change i s rapid.Wreover,sincethe language i sf a m i l i a r ,t h e chances of
error associated w i t h writing a n d debugging nevJ FORTRAN code are significantly
reduced.

The Gas-Phase Subroutine Library i s a collection o f a b o u t 200 modular

FORTRAN subroutines which may be called t o returnequation of statevariables,

13
thermodynamic properties, chemicalproduction rates,derivatives o f equation
of statevariables,derivatives o f thermodynamic properties,derivatives of
chemicalproduction r a t e s , and s e n s i t i v i t y parameters. The variable:returned
from thesesubroutines may becombined by theuser i n his FCRTRAN code t o fom
any s e t of governingequations.

There are a number o f othergeneralpurpose chemical kinetics codes

available. The NASA general chemical kinetics code by Bittker'andScullinl
a n d the SE'TKIN cod? by Dickinson a n d Gelinas2arenotable examples. However,
theconcept and construction of CHEMKIN i s q u i t e d i f f e r e n t from theseother
codes, whichwere writtenprimarilytosolve a problem 3r a c l a s s of problems.
The CHEMKIN packaae i s - n o t intended t o solve a single class o f problccns c;it,
instead, i t i s intended t o allowthecreation of a general frameworkfrom
which any problem i n v c l l v i r g a complex chemical mechanism mny t l ? fonnulater:.
I n other word;, C H E M K I N i s designed f o r e f f i c i e r t h a n d l i p g o f physical prob!?mr
regardless of the chemical reaction mechanismand the govt?rnir,$ equations.

Because the CHEMKlN Cackage i s n o t designed tc, s o l v e a sincle type of

problem directly, the user must write some FORTRAN code t o describehis
particularset o f governingequations. However, the rat-cgt-arnming i s m i n i m a l .
A user need only c a l l C H E M K I N subrcutincs t h a t define tktose terms i n his
equations t h a t r e l a t e t o equation o f s t a t e , chemical production, a n d thermo-
dynamics, a n d then combine theresul t s t o define h i s problem. I n a d d i t i o n to
problems i n chemical kinetics which lead t o systems r3f ordinarydifferential
equations we anticipate t h a t a majoruse of the package w i l l be t o define
the chemical r a t e termsinsystems of partialdifferentialequations which
alsr,describe f l u i d transport. The solution methods arc cfthe u s e r ' s choosing
a n d are independent of the CHENKIN package.

An i m p o r t a n t advantage of thegeneral-purpose a n d problem-independent

structure of CHEMKIN i s t h a t i t a l l o w s thechemist t c work withtne same input
nomenclatureregardless o f hisparticular problem. Thus there is no need t o
remember a differentinputprotocolfordifferent problems, a n d cor,sequently
the time requiredto switch between problems or to begin a new problem i s
minimized. Additi3nally, by having made CHEMKIN easilytransportable between
computers, we hope t o f a c i l i t a t e t h e exchange of applicdtionscodes between

14
 d i fferent sites. Currently suchexchanges are often hampered t y machi ne-
dependen t or probl em- spec i f i c codi ng .
2. Structure o f CHEMKIN
--

Tne CHEMKIN package i s composed o f four i m p o r t a n t pieces:the INTERPRETER,

the Th2rmodynamic Data Base,theLinking F i l e , and the Gas-Phase Subroutine
L i b r a r y . The I N T E R P R E T E R i s a programwhich f i r s t readstheuser's symbolic
description of thereaction mechanism. I t then extractstheappropriate
thermody,larnic infonnati(..:I fcjr thespeciesinvolved from the Thermodynamic Data
Base. The Data Basehas exactlythe same f o n a t as t h a t used by the NASA
complex chemical equilibrium code by Gordon a n d EiiBride3. The o u t p u t o f the
INTERPZETER i s the L i n k i n g F i l e which containsallthepertinent information
on theelements,species, a n d redctions i n the mechanism.

The L i n k i n g F i l e i s read by an initializationsubroutine which i s c a l l e d

from thegsercode. The purpose of i n i t i a l i z a t i o n i s t o create two d a t a
arrays(oneinteger a n d one floating point) for use internal 1y by theother
C H E M K I N gas-phasesubroutines.

The C H C M K I N gas-phase S\JbrOUtillt.s, o f w h i c h th(!t*t: are over 100, are

called t o return i n f o r m a t i o n on t k elements,species,reactions,equation of
s t d t e , thermodynamic properties, chcmical production r a t e s ,s e n s i t i v i t y
parameters,derivatives o f chemical p r o d u c t i o n r a t e s , a n d derivatives of
thermodynamic properties.Generallythe i n p u t t o theseroutineswill be the
state variables o f t h ? gas--pressure or density,temperature, and thespecies
composition. All routines can b e called w i t h thespeciescompositiondefined
as mass f r a c t i o n s , mJ?e f r a c t i o n s , or molar concentration.

, 3. Example

As a n example o f the IJSC o f the CHEMKIN package consider a hydrogen

oxidation mechanism. W e must f i r s td e f i n et h e e1en:ents and species w h i c h
appear i n the mechanism, a n d then describethereaction mechanism i t s e l f .
A sample of thecardinput needed for the INTERPRETLR i s shown inFigure 1.
The i n p u t i se s s e n t i a l l y f o r m a t f r e e . The elements a n d species need only be
separated by blank spaces. The reactiondescriptions o??ec?r f i r s t and are

15
. .
 F i g u r e 1. E x a m p l e o f Card Image I n p u t t.6 C t i E M K l N

16
followed by thethreeArrheniusccefficients(pre-expcnentialfactor,temperzture
exponent, and activationenergy). Enhanced t h i r d body efficienciesfor
selectedspecies can be specifiedinthecardfollowing t h a t for a reaction
which has an arbitrary t h i r d body specified.

Assume thegoverningequation we wish t o s t u d y i s theenergyconservat.ion

equationfor a constant-pressureenvironment:
K

where T i s thetemperature, p the mass density, a n d C the mean specif-ic

P
heat; h k , Wk, a n d Wk arethespecificent;,lpies, molsr p r o d u c t i o n
r a t e s , a n d molecularweights of thespecies,respectively. The representation
o f thisequationbegins w i t h CHEMKIN subroutine calls of the f o l l o w i n g i o n ,
where theoutputvariablesareunderlined:

____ --
C A L L CKINIT(LENIWK,LENWK.LINK,LOUT,IWORK,WC%K)
- - _ - --
CALL CXINDX(IWORK,WORK,MM,KK,II,L.NEL,LE.NSYM,NFIT~
CALI. CKRHOY(P,T,Y,IWORK,WORK,RHO)
--

C A L L CKCPRY(T,Y,I~ORK,WORK,CPDJ
--
-
C A L L CKIiY(T,Y,IWOKK,WORK,tt)
C A L L C K W Y P ( P , T , Y . I W O R K , W O R K , W U -O._T.) .

C A L L CKWT( INORK,UC)RK ,W.r)

-.

The complete detai 1 s on these ca1 1 s are explained i n later sections of the
t h i s document, theobject ivre be i n g t o i l l u s t r a i e the relative simp1 i r i t y of
the use o f CHEMKIN. Briefly, The f i r s t ca! 1 i s t o t h r , initializationsubroutine,
CKINIT,which readsthe L i n k i n g F i l e t h a t was creat,e(l by the i N T E K P R E T E R for
thehydrogen-airreaction mechanism. LENIHi: a n d L E N i K aretheactualdinensions
provided by theuser for the d a t a arrays, I'VIOKK a n d WORi<, LINK i s thelogical
f i l e number of the Linking F i l e , a n d LOUT i s thelogic31 f i l e number for
printederror messages. I n the remai n i ng call s , t h e pressure,temperature,
and mass fractiondistributionareinputas P, T , a n d 'i. The o u t p u t variables
(under1ined) , correspond t o thevarious terms for describingtheequation,
i .e., RCO = P , CPB = H = h k , WDOT = A k , WT = W k .
-6' The t o t a l number o f
P'
species < s denoted by K K becausetherunningindex k becomes " K " in FORTRAN
( se? bel ow) .
The FORTRAN representation of thegoverningequation,given by combining
the resui t s o f the above subrouiine call s , i s simply

SUI4 =o.
DO 1OU K=l,KK
SUM=SUM t H(K)*WDOT(K)*WT(K)
1CO CONTINUE
DTDT=-SUM/(RHO*CPB)

One can see from t h i s example t h a t o n l y a m i n i m u m of programming e f f o r t i s

required t o form d n arbitrary governingequation from an a r b i t r a r y reaction
mechani sm.

4. TranspDrtabi 1 i t y

The C H E M K I N package was developed on a CDC 6600 cmputer usingthe NOS-BE

operatirigsystem. However, we have n o t takenadvantage o f any special CDC
features. Glri ttenentirely i n A N S I s t a n d a r d FORTRAN, the code should be
edsilytransportable t o other cornpu'-;er systems. The machine word length i s
notimportant i n any o f the CHEMKIN subroutines so there should n o t n o t be any
need t o change variables t o double precision on small -word-1 engthcomputers.

5. Orqani z a t i on o f the ReDort

Chapter I 1 i s a comperldium of importantequations i n gasphasechemical

kinetics. Many o f theequation;are simply definitions, b u t i n any case
derivationsareeither very sketchy or n o t given. Although most readerswill
find a1 1 theequationsquite farnil a r , i t i s useful t o h3ve theseequations

18
s t a t e dc o n c i s e l yi n onedocument.For m o s t o ft h ee q u a t i o n st h ep a c k a g e
c o n t a i n s a s u b r o u t i n ew h i c h , when g i v e nt h ev a r i a b l e so nt h er i g h t - h a n d
s i d e ,r e t u r n st h ev a r i a b l eo nt h e 1e f t . Belowtheequationnumber i ss t a t e d
( i nb r a c k e t s )t h e name o ft h es u b r o u t i n ew h i c hp r o v i d e si n f o r m a t i o na b o u tt h a t
equation.Forexample, Eq. (11.2.3)gives mean m o l e c u l a rw e i g h ti nt e r m so f
t h e mass f r a c t i o n s .S u b r o u t i n e CKMMWY w o u l dt h e r e f o r eb ec a l l e dt or e t u r n
t h i s information.

Chapter I11 e x p l a i n st h em e c h a n i c so fu s i n g CHEMKIN a n dp r o v i d e s a

d e s c r i p t i o no ft h ej o bc o n t r o ll o g i cf o rr u n n i n g a problem.Chapter IV
e x p l a i n st h e CHEMKIN INTERPRETER and how t o s e t up t h er e q u i r e ds y m b o l i ci n p u t
t od e f i n e a r e a c t i o n mechanism.Chapters V and V
I d e s c r i b et h e CHEMKIN
gas-phasesubroutines, V b e i n g composed o f s h o r td e s c r i p t i o n sf o rq u i c k
r e f e r e n c ea n d VI
, a na l p h a b e t i c a ll i s t i n g ,e x p l a i n i n gt h ei n p u t and o u t p u t i n
t h ec a l ls e q u e n c ea n dc r o s sr e f e r e n c i n ge a c hs u b r o u t i n et oe q u a t i o nn u m b e r s in
Chapter 11. To dernor,st:?te CHEMKIN e x p l i c i t l yC h a p t e r VI goesthrough a
sampleproblem in detail .
Appendix A d e f i n e s t h e a i l c c a t i o n o f t w o w o r ka r r a y sv h i c ha r ec r e a t e d
f r o mt h eL i n k i n gF i l e .W i t ht h i si n f o r m a t i o n ,s u b r o u t i n e sc a nb er e a d i l y
c r e a t e df o rp r o b l e m sn o tp r e s e n t l yc o v e r e di nt h ec u r r e n tv e r s i o no ft h e
G a s - P h a s eS u b r o u t i n eL i b r a r y .S i n c et h e INTERPRETER i s moregeneralthan
t h ec u r r e n t G a s - P h a s eS u b r o u t i n eL i b r a r y ,t h e r e i s room f o r e x p a n s i o n o f
thepackage.

Appendix B p r o v i d e si n f o r m a t i o no nt h es t r u c t u r e and c o n t e n t o f t h e
thermodynamicdatabase.Appendix C, i s a m i c r o f i c h e l i s t i n g o f t h e INTERPRETER
a n dt h eG a s - P h a s eS u b r o u t i n eL i b r a r y .

19/ 20
 11. The1 modynamics and Chemical Rate Expressions

1.. Choice of Variables

The formulation of any problem requires t h a t a s e t of dependent variables

be chosen.Unfortunatelythere i s no clearchoice t h a t isgenerallysuperior
for a l l problems. In the CHEMKIN package we have decided t o a3low theuser
t o selecteitherpressure or density,temperature, and e i t h e r mass fraction,
mole fraction, or molar c o n c e n t r a t i o n . I n other words, t o definethestate of
a g a s , one variable mustbe selected from each column of the diagrambel ow.

I n making theseoptionsavailable from among the many possible, we have

attempted t o providecombinations o f variables which arenatural ones for a
wide class of problems. I n particular,pressureis a n a t u r a l choice i n
situdticns where pressureisheldfixed, a n d de n si t y i s a naturalvariable i n
a system wherevolume isfixed. Moreover,dens i t y i s a natQralvariable i n
rlcnsi t y i s determined dire: t l y
many problems i n v o l v i n g f l u i d mechanicsbecause
from the mass continuityequatiDn. Temperature i s always taken as a natural
variable because b o t h t h e thermodynamic propert i es and the chenical rate
constants depend directly on temperature. Mass fraction and mol e Fraction are
b o t h convenientvariables t o describe thecomposition of a gas. Molar cmcentra-
t i o n isusuallylessconvenient b u t i t is often a natural v a r i a b l e becausethe
rate of progress of chemical reactions depends directly on the molar cc,ncerltration
o f thereactants and products.

From thestandpoint of e v a l u a t i n g properties or chemical rate

expressionsthechoice o f variablesisreallyjust a matter o f convenience
since one s e t o f variables can readily be converted t o another. However, i n
evaluatingpartialderivativesthechoiceis more important,becausetherethe
choicedictates w h a t i s being heldconstantinthedifferentiation.

21
2.
-- Equation of State
The equation o f s t a t e used i s t h a t o f a perfectgas:
(11.2.1)*
[CKPY ,CKPX,CKPC]

(11.2.2)
[CKRHOY ,CKRHOX,CKRHOCl

The mean molecular w e i g h t i s definedvariouslyas

(11.2.3)
[ CKMMWY 1

(11.2.4,)
[CKMCIWX]

(11.2.5)
[CKMYWC]

-.3. Mole-Mass
- Conversions
Use o f the CHEMKIN subroutinesrequires t h a t thespeciesdistribution be
specifiedeither as mass fraction, mole fraction, or molar concentration. I n
thissection we s t a t e conversionformulas between thesevarious ways t o describe
the make up o f themixtures. Also, inthecase o f conversion t o molar concentra-
t i o n we state the formulas b o t h in t e n s o f pressure and density.

*Thenames in bracketsrefer t o subroutines w h i c h aredescribed i n Chapters V

a n d VI. Mnemonic devices used forthe naming conventionsaredescribed a t the
beginning of Chapter V .

22
Mass F r a c t i o n t o Mole Fraction--

(Ii.3.1)
[ C K Y TX]

Mass F r a c t i o n t o Mol a r C o n c e n t r a t i o n - -

(11.3.2)
[ CKY TCP 1

(11.3.3)
'k [CKYTCR]
= T

Mole F r a c t i o n t o Mass Fraction--

__-

y = - 'k'k - - __-
'kWk (11.3.4)
-.-
k K W [CKXTY 1
1 x.w
j=lJ J

Mole F r a c t i o n t o MolarConcentration--

(11.3.5)
[CKXTCP]

[X,] = x
kFT
 Molar Concentration -
- t o Mass Fraction--

(11.3.7)
[CKCTY 1

Molar Concentration t o Mole-- F r a c t i o n - -

(11.3.8)
[CKCTX]
[Xj]
j=1

4. Thermodynamic Properties
Thermodynamic propertie;are taken t o be inthe form of polynomial f i t s
t o thespecific h e a t a t constantpressure.

(11.4.1)
[C.K.ATtiM ,CI(CPOR,CKCPML]

The superscript o refers t o thestandardstate one atmosphere. For perfect

gases, however, theheatcapacitiesareindependent o f pressure;thestandard
statevaluesaretheactualvalues. Other thermodynamic propertiesare given
in terms of the f i t s t o Ci.
F i r s t , the enthalpy i s given by

so t h a t

(11.4.3)
N ank T ( ~ - ' ) aN+l,k [CKATHM ,CKHORT ,CKhML]
= z
n=l
n + T

24
where theconstant of integration,aN+l,k*R,isthestandardformation
enthalpy a t 0 K. Additionally,thestandardstateentropy i sw r i t t e na s

= LT C0
dT (11.4.4)

so t h a t

(11.4.5)
[CYATHM,CKSOR,CKSML]

'N+2, k + R , i s thestandard
where theconstant o f integration, formation
entropy a t 0 K.
A1 t h o u g h the programming i s done ingeneralfor an arbitraryorder
polynomial f i t , t h e d a t a basenormally used inthe CHEMKIN package i s t h a t o f
the NASA f i t s 3 t o the JANNAF d a t a . In thiscase seven coefficientsare
needed for two temperatureranges. These f i t sa r e giveninthefollowing form:

C0
- (11.4.6)
T- [CKCPORj

(11.4.7)
[CKHORT]

s;
Tt = a l k I n T + a Z k T +
'3k T2 + a4k T3 -t a5k 4
(11.4.8)
-3 4 a7k
[CKSOR]

Other thermodynamic propertiesareeasily giveninterms of Cop, H 0. , a n d

So. The specificheat a t constant volume, C,, isstatedas

(11.4.9)
C v = C - R [CKCVML]
P

25
!
The internal energy U i s givenas
(11.4.10)
U=H-R1' [CKUML]

The standardstate Gibbs free energy GO iswritten as

(11.4.11)
GO = H - TSO [CKGML I

and,thestandard s t a t e Helmholtz free energy A0 i s defined t o be

(11.4.121
A' = U - TSo [ CKAML ]

For Cp, C v , H , a n d U thestandardstatevalues ( i .e., superscript of

arethe a c t u a l valuesforperfect gases. However, t o obtain S , G , a n d A
from thestandardstatevalues onemust add theappropriatepressure and
entropy o f mixing terms, i .e.

Sk = Sk0 - R I n Xk - R ln(P/Pa+,,,)

I n the CHEMKIN Gas-Phase subroutine l i b r a r y we provide only standardstate

quanti ties.

Often specific thermodynamic propertiesare needed i n mass unitsrather

t h a n molar units. These are determinedsimply by d f v i d i n g theproperty i n
molar units by themolecularweight. The specificpropertiesarethus
givenas

(11.4.13)
[CKCPMS]

Hk
(11.4.14)
[CKHMS]
hk =

( I I .4.15)
[CKSMS]

26
.
 - _k _ [(11.4.16)
CKCVMS~
k - k

(11.4.17)
k [CKUMS]
k =

(11.4.18)
G; [ CKGMS]
9; 7
(11.4.19)
a: A:
= - [ CKAMS!
k

I na d d i t i o n one may needaveragethermodynamicproperties. The CHEMKIN

t h e r m o d y n a m i c ss u b r o u t i n e sr e t u r nm o l a ra v e r a g e dp r o p e r t i e s i f t h ev a r i a b l e is
i nm o l a ru n i t sa n d mass a v e r a g e dP r o p e r t i e s i f t h ev a r i a b l e i s i n mass u n i t s .
For exampl e
K (11.4.20)
F = I. c Xk [CKCPBL]
.p k=l pk

K (11.4.21)
-
P
=z k=l
c
pk
k [CKCPBS]

!.11 t h e e t h e rt h e r m o d y n a m i cv a r i a b l e sa r ea v e r a g e di nt h e same way.

K
ti = 1 HkXk (11.4.22)
k =1 [CKHBML]

- K
(11.4.23) h = 1 hkYk
k =1 [CKHBMS]
K
so = 1 sixk (11.4.24)
k=l [CKSBML]

27
 (11.4.25)
k=l [CKSBMS?

(11.4.26)
[CKCVBI-]

(11.4.27)
[CKCVBS]

(11.4.28)
[ CKIIBML]

( I I .4.29)
[CKUSMS]

K
G
-0 = 1 G;Xk (11.4.30)
k=l [ CKGBML]

(11.4.31)
[ CKGBMS]

K
-0
A = AiXk
k=l
K
-0 (11.4.33)
a = aiYk
k=l [CKAUMS]

5. -
Chemical Rate Expressions
Consider I elementaryreversible(orirreversible)reactions involving K
chenicalspecies which can be represented in thegeneral form givenbelow,

1: K (11.5.1)
[CKITZ~

The stoichiometriccoefficients u k i areintegers a n d xk i s the chemical

symbol forthe k t h species. Normally a reactioninvolvesonlythreeorfour
species; hence the u k i matrix i s q u i t e sparse f o r a large;et of reactions.

28
 The produc t i o n ra t e { o f the kth species can be writtenas a
summation of therate of progressvariablesforallreactionsinvolvingthe
kth species:

I (11.5.2)
(k=l, ...,K ) [CKWYP,CKWYR,CKWXP,CKWXR,CKWC,
CKCONT]

where
(11.5.3)
w
ki
= (Wii - ki )
\'I [CKNU]

The r a t e of progressvariable, q i , for the i t h reaction is given by

thedifference o f the forward r a t e s minus thereverserates as

(11.5.4)
K I
K W'I [ CKQY P ,CXQY R ,CKQXP ,CKQXR ,CKQC,
k' i ki
qi = k f i 11 [x,] - kri 11 [x,] CKCONT]
k=l k=i

where [ X k ] i s the molar concentrdtion o f the k t h species a n d k f i arid kriare

theforward a n d reverse*rateconstants o f the i t h reaction. The forward
rateconstantsforthe I reactionsare assumed t o have the f o l l o w i n g Arrhenius
temperaturedependence:**

(11.5.5)
k f i = A i Tfii exp ( - E i / R c T ) [CKABE]

where thepre-exponentialfactorAi,thetemperatureexponent Bi, and

the a c t i v a t i o n energy E i usually come
from experiment. For allreactions
theparameters i n E q . ( 1 1 . 5 . 5 ) arerequired i n p u t t o the CHEMKIN jackagefor
each reaction.

* I f thereactionisirreversible,thenkriis o f coursezero.
**Two gas constants, R a n d R,, are used throughout this report a n d the
CHEMKIN code. Rc i s used o n l y i n conjunction w i t h theactivation
energy, E i , a n d has compatibleunits. The reason for theduality ;is
because we find t h a t many users would rather use different units ( s a y
cal/mol e)foractivationenergies even t h o u g h otherunits(saycgs)are used
otherwise.

29
 The reverserateconstants kri arerelated t o the furward rateconstants
t h r o u g h the equil ibrium constants as

Although K c i i s given i n cor,centrationunits,theeouilibriumconstants

are more e a s i l y determined from the thermodynGmic propertipc i n pressure
u n i t s ; they are re1 ated by

K
1 "ki
Kci = Kpi ($) k=1 (11.5.7)
[CKEQYP ,CKEQYR,CKEQXP,CKEQXR ,CKEQC!

where Fat,,, denotesatmosphericpressure. The equilibriumconstants Kpi

areobtained w i t h the relationship

(11.5.8)

The A r e f e r s t o the change t h a t occurs i n passingcompletely from reactants

toproducts by the i t h reaction. More specifically

ThreeScdy~
~ Reactions--
- .- .
It; some reactions a t h i r d body i s requ! red for the reaction t o proceed;
t h i s isoftenthecase i n dissociation or recombinationreactions. When a
t h i r d hody i s needed,the r a t e o f progress variable is different from E q ( I J .5.4)
by f i r s t f a c t o r i n theequation below.

I
K .. " \

[x,] n' ) CCKQYP,CKQYR,CKQXP,

I

30
I f allspecies c o n t r i b u t e equallyasthirdbodies,thenall a
k i = 1, a n d
the f i r s t f a c t o r isthetotalconcentration of themixture:

However, i t isoftenthecase t h a t some species a c t more efficiently as

t h i r d bodies t h a n do others. The % i coefficientsare then used t o specify
theincreasedefficiency o f the kth speciesintheithreaction. Note
also t h a t i f a species i s t o b(: excluded from a c t i n g as a t h i r d body,then
%i = 0 for t h a t species. Any a,,i w h i c h d i f f e r from I. mustbe i n p u t t o the
C H E M K I INN T E R P R E T E R .

Spec i 6 l
Forms--
Some numerical methods require t h e speciesproductionrates t o be divided
i n t o a creationrate and a destructionrate,i.e.,
(11.5.13)
$ = 1, - ik [CKCDYP ,CKCDYR,
CKCDXP ,CKCDXR ,CKCOC]

where, for non-three body reactions,

and

I K ,!
V I
1 K v'l . (11.5.15)
6, = v i i kf * [Xj] Ji i k i kri
v" 11 [Xj] .J1

i =1 i j=1 i =I j=l

When t1,ird body reactionsareinvolved, each sum i n the above equation i s

multiplied by thefactor
K

k=l
' % i "k3

Another useful form for the chemical productionratesis f o u n d by defining

a creation rate and a characteristic time for the destruction rate, i .e.

31
 (11.5.16)
[CKCTYP ,CKCTYR,CKCTXP ,
CKCTXR ,CKCTC]
Here the characteristic time i s givensimply in terms o f bk as

Lxk 1
7 = (11.5.17)
k -
Dk
As a precautionagainst [Xk] and 6, simultaneouslyapproachingzero,the
coding i s wri tten as
(11.5.18)
[.CKCTY P ,CKCTY R ,CKCTXP ,
CKCTXR ,CKCTC]

where E i s a very small number which has beenprogrammed t o be 1 x ;O-.

6. The Partial
- Derivatives

Often thedifferentialequations governing chemical ratebehaviorare

classifiedasnumericallystiff. I n such cases,implicit numerical methods
are normally reqlrired f o rt h e i re f f i c i e n ts o l u t i o n . Imp1 icitsolutionalgorithms
usuallyrely on h a v i n g J a c o b i a n matrices,i.e.,thepartialderivatives of the
rateequations w i t h respect t o thedependent variables. I t i s f o r t h i s reason
t h a t thepartialderivativesubroutinesareincluded i n the CHE:ElKIN package.

To use thederivativeroutinestheuser must f i r s t d e r i v e the terms i n

the Jacobiarl forhisparticular problem. This procedureQsually amounts t o
writing o u t the terms by use o f chain r u l ed i f f e r e n t i a t i o n . Then thevarious
CHEMKIN subroutines are call ed t o f o r m each term of theJacobian.

Unfortunately, onemustbe very carefulinderiving and usingJacobian

matrices. I t i s important t o specify what i s beingheldconstilnt i n the
differentiation. W e have t r i e d t o be explicitinstating how The derivatives
a r e takenin each o f theequationsinthefollowingsections.

One of the problems i n d i f f e r e n t i a t i n g w i t h respect t o speciescomposition

i s t h a t theconcentrationsare not independent. Suppose, for example, t h a t a
function f depends on pressure,temperature, and the mole fractions of K
speci es, i . e . ,

32
 f = f(P,T,X1,X*, ...X K J (11.6.1)

ilowever, sincethe mole frxtions are constrained t o sum t o 1 , X K

can be considered t o depend on theother Xk, i . e . ,

XK = XK(X1,X2' ...,x K-1 1 (11.6.2)

Therefore (11.6.3)

I f ,f o r example, t h e K t h species i s Tiven by

K-1 (11.6.4)
x K = l - \ xk
14

k= 1
then,
(11.6.5)

Thus, theconstrainedderivative, ( I I .6.6)

33
 The CHEMKIN s u b r o u t i n e sa l w a y sr e t u r nu n c o n s t r a f n e dd e r i v a t i v e s .
T h z ti s , it i s assumed f o r t h e p u r p o s e o f d i f f e r e n t i a t i o n t h a t a l l Xk
a r ei n d e p e n d e n t T
. h u s t, h ei n f o r m a t i o nr e t u r n e df r o m CHEMKIN i s always
inthe form o f t h e f i r s t t e r m o nt h er i g h th a n ds i d e o f Eq. ( 1 1 . 6 . 3 ) .

We havechosen towritethecodinginthis way because we b e l i e v e i t

i st h em o s tg e n e r a la p p r o a c h . The c h o i c e o f how t h ec o n s t r a i n ti sh a n d l e di s
t h u s 1e f t t o t h e u s e r . E q u a t i o n ( I I .6.4) i s one way t o i m p o s e t h e c o n s t r a i n t
b u t i t i s byno means t h em o s tg e n e r a l way.Even i f Eq. ( 1 1 . 6 . 4 ) i s t h e one
used, a choicemustbe made as t ow h i c hs p e c i e si st h ed e p e n d e n to n e .

7. Eauaticrn o f S t a t D
e erivatives

I nt h i ss e c t i o na r ep r e s e n t e dt h ep a r t i a ld e r i v a t i v e s o f density,
pressure,and mean m c l e c u l a r w e i g h t w i tll r e s p e c t t o t e m p e r a t u r e , mass
f r a c t i o n ,R o l ef r a c t i o n and c o n c e n t r a t i o n .

Mean M o l e c u l a rW e i g h t - -

(11.7.1)
[CKDWBY 1

(11.7.2)
[CKDWBX]

(11.7.3)
[CXDWBC]

n= 1
D-
-ensity--

(11.7.4)
[CRDRTY ]

(11.7.5)
[CKDRTX]

34
.. .- .
 !1 1 . 7 . 6 )
[CKDRTC]

(11.7.7)
[CKDRDY 1

(11.7.8)
[CKDRDX]

(11.7.9)
[ CKDRDC 1

Pressure--
- --

(11.7 .lo)
[CKDPTY 1

(11.7.11)
[CKDPTX]

(11.7.12)
[CKDPTC]

(11.7.13)
[CKDPDY 1

( I 1 .I .14)
[CKDPDX]

35
 (11.7.15)
K [CKDPDC 1
r: CxnI
n=l

8. Mole-Mass Conversion Derviatives

The followingderivativefunctionsare found t o be useful when constructing

c h a i n ruleexpansions. As writtenhere,allderivatives takenwithrespect to
one species assume t h a t a l l otherspeciesare held fixed.Sincethespecies
concentrationsare n o t independent some care needbe exercised i n intepreting
theresults. The reader may refer t o section 6 for a furtherdiscussion of t h e
parti a1 derv ia t i ves.
Mass Fraction w i t h Respect t o Yale Fraction--

(11.8.1)
[CKDY D X ]

Mole Fraction w i t h Respect tg - Fraction--

Mass

(11.8.2)
[CKDXDY]

Molar Concentration w i t h Respect t o Mas!; Fraction,PressureFixed--

( I I .8.3)
[CKDCYP]

36
 Molar CdncentrationwithRespect t o Mass Fraction,DensityFixed--

(11.8.4)
[CKDCYR]

Molar Concentration w i t h Respect t o Mole Fraction,PressureFixed--

(11.8.5)
i [CXDCXP]

Molar Concentration w i t h Respect t o Mole Fracticn, D2nsity Fixed--

-

(11.8.6)
[CKDCXR]

Molar Concentration w i t h Respect t o Temperature,Pressure a n d Mass Fraction

Fixed--

(11.8.7)
[ CKDCTY 1

Molar ConcentrationwithRespect t o Temperature,Pressure and Mole Fraction

Fixed--

(11.8.8)
[CKDCTX]

37
 Volar Concentration withRespect t o Temperature, Densit,y Fixed

Molar Concentration w i t h Respect t c Density, Temperature a n d Mass F r a c t i o n-

Fixed

(11.8.10)
[ CKDCRY 3

(11.8.11)
[CKDCRX]

(11.8.12)
[CKDCPY]

(11.8.13)
'k [CKDCPX]
aP

38
9. Thermodynamic Property
Derivatives
Sincethestandard s t a t e thermodynamic properties are functions o f
temperaturealone,onlytemperaturederivatives need t o be considered. They
are given i n thefollowingequationsin molar units.
(11.9.1)
[:CKDCPL;

(11.9.21
N [CKDHML]
aHk
2-l- = R 1 a n k T (n-1)
n=1

( I i .9.3)
[: CKDSML 1

The other thermodynamic propertiesarewritten i n terds o f t h e above three.

(11.9.4)
[CKDCVL]

(11.9.5)
[ CXDUML]
aKk
T -
(11.9.6)
[CKDGML]

(11.9.7)
[CKDAML:

The propertyderivatives i n mass unitsaredetermine? simply by dividingthe

derivativesin molar units by themolecularweights, i.e.,
 (11.9.8)
[CKDCPS]

(11.9.9)
[CKDHMS]
ahk - 1 a Hk
T - n , T -
(11.9.10)
[CKDSMS]

(11.9.11)
[CKDCVS]

(11.9.12)
[CKDUMS]

(I I.9.?.3)
2 !I; - 1 aGi [ CKDGMS]
3- - q XT-

0
a ak - 1 a A:
- -
T-- Nk Tr-

10. C h e m i c aRl a t eE x p r e s s i o nD e r i v a t i v e s
I n t h ! ss e c t i o n we g i v e t h e p a r t i a l d e r i v b t i v e s o f the c h e m i c a lo r o d u c t i o i i
r a t e s w i t h r e s p e c tt ot e m p e r a t u r e ,p r e s s u r e ,d e n s i t y ms;s fracti.;n,mole
f r a c t i o n ,d n dc o n c e n t r a t i o n .

T e m p e r a t u r eD e r i v a t i v e s ,P r e s s u r e-
a n d-
Either Hass F r a c t i o-
n or -
Pale
' F r a c C i o n F l - i f - F i xed--
-____-_-
The t e m p e r a t u r ed 2 r i v a t i v e s of t h ec h e m i c a lp r o d u c t i o nr a t e sa r ef o u n d
f r o md i f f e r e n t i a t i o no f Eq. ( 1 1 . 5 . ? ) :

( 1 1 .IO.l)
-
I a 9i ,CKDTYR [CKDTYP ,CKDTXP,
CKDTXR ,CKDTC]
- 1 "ki
i=l

40
..__--".-__I_
Referringto E q . (11.5.4) i t may be seen

The reverserateconstants,defined by E q . ( 1 1 . 5 . 6 ) , arealsofunctions

of temperaturealone a n d are differentiated below.

where, from E q . (11.5.71, i t may be seen t h a t :

r 1

41
w h i c h i s condensed t o

( 11.10.5)

( 1 1 A0.6)

where

(11.10.7)

Thenfrom E q s . (11.9.2)and(11.9.3) i t may be f o u n dt h a t

Consider now t h e t e m p e r a t u r e d e r i v a t i v e s o f t h e m o l a r c o n c e n t r a t i o n
p r o d u c t sw h i c ha p p e a r i n Eq. (11.10.2).

K V I K (wii-1) a [ X k I K VI
a
j--f 11
k= 1
iXk1
ki -
-
k=
zi Vii [x,] ' a f I1
j=l
[Xj]
ji
(11.10.9)

j#k

A similarexpression i s found for the last term in E q . ( I I.13.2)except

t h a t w , ' ~ i s rep1aced by w;li. N o t e a1so t h a t i f n o[ X k ] ' sa r ez e r ot h e n
E q . ( 11.10.9) may b e r e d u c e d t o

42
The temperaturederivatives of concentration, depending on w h a t i s beingheld
constant, are given by Eqs. (11.8.7) t h r o u g h (11.8.9).

Consider now the slightly rnore complicated form of therLte o f progress

variab:e when t h i r d body interactionsareincluded. In thiscase E q . (11.5.11)
is C ifferenti ated as f o l lows.

(11.10.11)

A1 1 terms i n the above expression have a1 ready beenev'al uatedexcept

(11.10.12)

To o b t a i n the
differentiate q .

(11.10.13)
[CKDWYP,CKDWYR]

43
 D i f f e r e n t i a t i o no f E q .( 1 1 . 5 . 4 1 ,n o t i n gt h a tk f ia n dk r ia r ef u n c t i o n s
o ft e m p e r a t u r ea l o n e ,y i e l d s

(11.10.14)

where

j+ k

A s i m i l a re x p r e s s i o n i s o fc o u r s ef o u n df o rt h es e c o n dt e r mi n Eq. (11.10.15)
where v i i i s rep1aced by v i i . As w i t ht h et e m p e r a t u r ed e r i v a t i v e s ,
n o t et h a t i f none o ft h e [X,] a r ez e r ot h e n Eq. (11.10.15) may b er e d u c e dt o

a
K
rl c x k 1'ii =
k=l
( 2"
k=1
Vii [X,]
-1 a'xk1)(
-T
il (Xk]"ki) ( II . 10.16)

I nt h e a b o v ee q u a t i o n st h e mass f r a c t i o n d e r i v a t i v e s o f m o l a rc o n c e n t r a t i o n
a r eg i v e n by e i t h e r Eq. ( 1 1 . 8 . 3 )o r( 1 1 . 8 . 4 )d e p e n d i n go nw h e t h e rp r e s s u r eo r
d e n s i t y i s he1 d f i x e d .

The d e r i v a t i v e s o f t h e r a t e o f p r o g r e s s v a r i a b l e when t h i r d b o d yi n t e r a c -
t i o n sa r ei n c l u d e da r eg i v e n by d i f f e r e n t i a t i o n o f Eq. (11.5.11).

A1 1 terms i n t h e aboveexpressionhave a1 r e a d yb e e ne v a l u a t e de x c e p t

44
 (11.10.18)

where a [ X k ] / a Y n i s g i v e nb ye i t h e r Eq. (11.8.3) o r (11.8.4)dependinson

whetherpressureordensityis he1d fixed.

M
ole F r a c t i o n D e r i v a t i v e s , T e m p e r a t u r e a n d E i t h e r P r e s s u r e o r D e n s i t y He1 d
TIxed--
M o l ef r a c t i o nd e r i v a t i v e so ft h es p e c i e sp r o d u c t i o nr a t e sa r ef o u n db y
d i f f e r e n t i a t i o no f Ea,. (11.5.2) as

(11 .iO.19)
[CKDWXP ,CKGLIXR]

N o t i n gt h a tk f i and k r ia r ef u n c t i o n so ft e m p e r a t u r ea l o n e ,
Eq. (11.4.4) i s d i f f e r e n t i a t e d as f o l l o w s

(11.10.20)

where

(11.10.21)

j +k

A similar Z x p r e s s i o n i s f o u n df o rt h es e c o n dt e r mi n Eq. (11.10.20)where

vii
is rep1acedby . A g a i nn o t et h a t if a1 1 [X,] are
n o n - z e r ot h e n Eq. ( 11.10.21) may bereduced to

a
- 1K1 Ex,] -1 I: I x k 1'ii) (11.10.22)
k=l aXn

I nt h ea b o v ee q u a t i o n st h em o l ef r a c t i o nd e r i v a t i v e so fm o l a rc o n c e n t r a t i o n
a r eg i v e n by e i t h e r Eq. ( 1 1 . 8 . 5 )o r( 1 1 . 8 . 6 )d e p e n d i n go nw h e t h e rp r e s s u r eo r
density i s held fixed. The d e r i v a t i v e so ft h er a t e o f p r o g r e s sv a r i a b l e

45
when third body interactionsareincludedare siv2rl by d i f f e r e n t i a t i o n s o f Eq.
(11.5.11).

A1 1 termsin the above expression have a1 ready been evaluatedexcept

(11.10.24)

where a[Xk]/aXn i s given by e i t h e r E q . (11.8.5)or(11.8.6) depending on whether

pressureordensity i s heldfixed.

ConcentrationDerivatives. TemDerature and Either Pressure or Density He1 d

Fixed
To o b t a i n molar concentrationderivatives of thespeciesproductionrates
d i f f e r e n t i a t e E q . ( 1 1 . 5 . 2 ) asfollows.
( I I . 10.25)
[CKDWC]

Since k f i a n d kriarefunctions of temperaturealone,differentiation

o f E q . ( 1 1 . 5 . 4 ) yields

where

46
A similarexpression i s of course f o u n d forthe secondterm i n E q . (11.10.26)
where u i i i s replaced by u i i . Since a [ X k ] / a [ X n ] equals 0 for k # n
ar?d 1 fork=n,the summation i s n o t needed,thus

a K -1 K (11.10.28)
n [XklUhi = "Ai [xnlu;i ,n [Xjluji
k=l j=l
j #n

,t a * r + h e r m r \ rLa ,
ul L,l if 21 1 [Xk] are non-zero the expression can be reduced t o

K I K I (11.10.29)
a 11 [xklUki = u~n i [xn]-' [xj]"ji
n k=l j=1

The derivatives of therate of progressvariable when third body

interactionsareincludedare given by differentiation of E q . (11.5.11)

aqj
a 1 x n 3 = a qa . k 1
=l (' Ok i [x,] )ffi =11
k1
K
[x,]
VI ki
-
K
kri k 11
=l [x,]
vi'') (11.10.30)

' (! k=1
'ki [xkl)('f.
1
aiX,l
a K
11
k=l
l

[xklUki - kr.
1
TJ
a K
11 [ X k l u k i
k= 1 1
All terms i n the above expression have already been evaluatedexcept

~eJ
( 1" k=l
aki LxkI) = u n i (11.10.31)

PressureDer?vatives, Temperature a n d Either Mass -Fracticnor Mole Fracti.1n

He1 d Fixed--
To obtainthepressurederivatives o f thespeciesproductionrates
d i f f e r e n t i a t e E q . ( 1 1 . 5 . 2 ) as

I a qi (11.10.32)
[ CKDWPY, CKDWPX]
ki aP

47
 Differentiation o f E q . (11.5.41,noting t h a t k f i a n d kriarefunctions
o f temperaturealone,yields

(11.10.33)

where

I n the above equationsthepressurederivatives o f molar concentration

aregiven by e i t h e r E q . (11.8.12)or(11.8.13) depending on whether mass
fraction or mole f r a c t i o ni s heldfixed.
The derivatives o f therate o f progressvariable when third body interac-
tionsareincludedaregiven by differentiation of E q . (11.5.11).

A1 1 termsinthe above expressior! have a1 ready been evaluatedexcept

(11.10.37)

48
where a[X,]/aP i s given by e i t h e r E q . (11.8.12) o r (11.8.13) depending on
whether mass fraction o r mole fraction is held fixed.

Density Derivatives, Temperature and Either Mass Fraction or Mole F r a c t i o n

HFl7fTi-xed- -
~~~

To obtainthedensityderivatives of thespeciesproductionrates
d i f f e r e n t i a t e E q . (11.5.2)as
(11.10.38)
[CKDWRY ,CKDWRX]

Differentiation of E q . ( 1 1 . 5 . 4 1 , noting t h a t k f i a n d kriare

functions of temperature a1 one, y i el ds

(11.10.39)

where

A similarexpressionis of course f o u n d for t h e second term i n E q . (11.10.40)

where vii i s replaced by vti. As with t h e temperaturederivatives,
note t h a t if none of the [X,] arezero then E q . ( I I . 10.40) may be reduced t o

I n the above equationsthedensityderivatives of molar concentrationare

given by e i t h e r Eq. (11.8.10) or (11.8.11) depending on whether mass fraction
or mole fraction is he1 d fixed.

The derivatives o f therate of progressvariable when third body interac-

tionsareincluded are given by differentiation of E q . (11.5.11).

49
A1 1 terms .in the above expression have a1 ready been evaluatedexcept

a[ xk 1
k (kil oki [',I)
K
1
= k = l Oki 7 (11.10.43)

where a [ X k ] / a p i s given by e i t h e r E q . (11.8.10)or(11.8.11) depending on

whether mass fraction or mole f r a c t i o n i s heldfixed.
11. Scnsi t i v i t y Parameters

There i so f t e n a great deal of uncertainty i n the rateconstants for a

reaction mechanism. I t i s , therefore,desirableto have an a b i l i t y t o
q u a n t i f y the effect of a n uncertain parameter on thesolution t o a problem.
S e n s i t i v i t ya n a l y s i s( c f . , Ref. 4 or 5 ) i s a technique w h i c h i s used t o help
achieve t h i s end. To a p p l y a sensitivityanalysisto a chemical r a t e mechanism
i t i s necessary t o have partialderivatives of theproductionrates of the li
specieswithrespect t o parameters i n therateconstants for the I chemical
reactions.

Consider differentiatingthe chemical productionrate of the k t h

species, L ,
iw i t h respect t o the forward rateconstant of t h e i t h reactionj
kfi. Begin by rewriting Eqs. ( 1 1 . 5 . 2 ) t h r o u g h (11.5.6) t o yield an
expression for theproduction r a t e of the k t h speciesin terms of k f i

(11.11.1)

Different'ationwithrespect t o k f i readilyyields

50
 (11.11.2)
V' k [CKSKYP,CKSKYR,CXSKXP,
k:' -- CXSKXR ,C K S K C ]
i 1

S i n c et h er a t ec o n s t a n tk f ii ss p e c i f i e di nt e r m so ft h ep a r m e t e r s Ai, Bi,
and E i i n Eq. ( 1 1 . 5 . 5 ) i t may b eu s e f u lt oh a v et h ep a r t i a ld e r i v a t i v e s
w i t hr e s p e c tt ot h e s ep a r a m e t e r sb e s i d e sw i t hr e s p e c tt ot h eo v e r a l lr a t e
c o n s t a n t .D i f f e r e n t i a t i o no f Eq. (11.5.51, t o g e t h e rw i t h Eq. ( I I . l l . Z ) , easily
yieldstherequiredre1ationships

( 1 1J 1 . 3 )
[CKSAYP ,CKSAYR ,CKSAXP,
CKSAXR , C K S A C ]

(11.11.4)
[CKSBYP,CKSBYR,CKSBXP,
CKSBXR ,CKSBC]

(11.11.5)
*i [CKSEYP ,CKSEYR,CKSEXP,
-TBi
RT exp(-E./R T ) a Wk CKSEXR,CKSEC]
I C a
k.

fi

N o t et h a t i f a r e a c t i o n i s a t h r e eb o d yr e a c t i o nt h e n Eq. ( 1 1 . 1 1 . 1 )
w o u l db em o d i f i e d a s i n Eq. ( 1 1 . 5 . 1 1 ) t o be

i (11J 1 . 6 )

Eq. ( 1 1 . 9 . 2 ) w o u l dt h e r e f o r eb em o d i f i e d as
!

(11.11.7)

forthird b o d yr e a c t i o n s .

51/52
 111. The M e c h a n i c so U
f sing CHEMKIN

.
U s i n gt h e C H E M I N p a c k a g er e q u i r e st h em a n i p u l a t i o no f a number o f
p r o g r a m s ,s u b r o u t i n e s ,a n dd a t af i l e s .T h i sc h a p t e rd e s c r i b e st h es t r u c t u r e
o ft h ep a c k a g e and t h e j o b c o n t r o l l o g i c w h i c h i s r e q u i r e d t o e x e c u t e a
p r o g r a mu s i n gt h ep a c k a g e .i nC h a p t e r V
I a r ed e t a i l s on how t os p e c i f y
r e a c t i o n andthermodynamicinformation. The s u b r o u t i n ed e s c r i p t i o n sf o rt h e
G a s - P h a s eS u b r o u t i n eL i b r a r ya r eg i v e ni nC h a p t e r s V and VI
.

1. S t r u c t u r oe f CHEMKIN

The g e n e r a ls t r u c t u r eo ft h e CHEMKIN package i s shown i nF i g u r e 2. The

INTERPRETER i s a program whichreads a s y m b o l i cd e s c r i p t i o n o f a reaction
mechanism,andthenextractstheneededthermodynamicdataforeachspecies
i n v o l v e df r o mt h e ThermodynamicDataBase. The p r i m a r yo u t p u tf r o mt h e
INTERPRETER i s a b i n a r y f i l e w h i c h we c a l l t h e L i n k i n g F i l e . T h i s f i l e
c o n t a i n sn u m e r i c a li n f o r m a t i o nw h i c hd e s c r i b e st h ee l e m e n t s ,s p e c i e s ,a n d
r e a c t i o n mechanism.

-
DESCRIPTION OF THEUMODYNAMIC
REACTIONMECHANISM D A T A BASE
I L
I
+ + I
INTERPRETER

L LINKING FILE

INITIALIZECHENKlNWORK
SPACE IN USER CODE
i
CALL CHEMKIN SUBROUTINES
F R O M USER CODE

F i g u r e 2. S t r u c t u r eo ft h e CHEMKIN package

53
 In addition to the Linking Fi 1e , f o u r o t h e r f i l esareneededbythe
INTERPRETER. The i n p u tt ot h e INTERPRETER i s r e a df r o mf i l eL I N( p r o g r a n l m e d
as TAPES) a npdr i n t eodu t p dui sit r e c t et do LOUT (programmed
TAPE6).
as The -
p r i n t e do u t p u tc o n t a i n s a l i s t i n g of t h ee l e m e n t s ,s p e c i e s ,a n dt h er e a c t i o n
mechanism,and i t p r o v i d e sd i a g n o s t i ce r r o r messages i f theyshouldbeneeded.

The L i n k i n g F i l e i s w r i t t e n onLINK(programmedasTAPE95). The l o g i c a l

f i l e number f o r LINKmustbedeclaredboth inthe INTERPRETER ( s o i t can
b ew r i t t e n ) and i n t h e u s e r c o d e ( s o t h a t i t c a nb er e a db yt h ei n i t i a l i z a t i o n
subroutine).

A t l e a s t one, b u tu s u a l l y two, f i l e s a r e neededbythe INTERPRETER t o

m a n ip u la t et h et h e r m o d y n a m i cd a t a .D e t a i l s on t h ef o r m a to ft h et h e r m o d y n a m i c
d a t aa r ef o u n di nS e c t i o nI V . 2 . The Thermodynamic D a t a Base i s assumed .to be
on f i l e LTHRM ( p r o g r a m e da s TAPE91). I n t e r n a lt ot h e INTERPRETER t h et h e r m o -
dynamic p r o p e r t i e sa r cm a n i p u la t e d on LDATA (programmedasTAPE93). LTHRM
canbe a l a r g e f i l e wh.ich c o n t a i n s i n f o r m a t i o n o n many s p e c i e s ,m o s to fw h i c h
a r en o t needed f o r any g i v e np r o b l e m .D a t ac a na l s ob er e a df r o mi n p u tw h i c h
will add t o o r o v e r r i d e ( l a t a on LTHRM.
A1 so, a l lt h et h e r m o d y n a m i cd a t a
c a nb er e a df r o mi n p u t ani1 t h e ThermodynamicDataBasedoesnotneed t ob e
used. The f i l e LDATA i s u;ed b yt h e INTERPRETER t os t o r ep r o p e r t i e so fo n l y
t h o s es p e c i e sw h i c ha p p e a r i n t h ep a r t i c u l a rr e a c t i o n mecllanismwhich i s beinq
considered.

Once t h e INTERPRETER hds beer: e x e c u t e d and t h e L i n k i n g F i l e c r e a t e d , * t h e

u s e ri sr e a d yt ou s et h e Gas-Pbase S u b r o u t i n eL i b r a r y . These s u b r o u t i n e sa r e
c a l l e df r o mt h eu s e r ' s FORTRAN code. The u s e r ' sf i r s ts t e pm u s tb et od i m e n s i o n
t w ow o r kd r r a y s( o n ei n t e g e ra n do n ef l o a t i n gp o i n t )a n dt h e nc a l lt h ei n i t i a li z a -
tionsubroutine, C K I N I T , ( s e e Sec :ion V . 1 ) t o c r e a t e t h e w o r k a r r a y s f r o m t h e
L i n k i n g F i 1 e. Theseworkarrays a,-e r e q u i r e d i n p u t t o e v e r y o t h e r s u b r o u t i n e
i n t h e CHEMKIN package.

S e l e c t i o no fw h i c ho ft h e CHEMKIN s u b r o u t i n e sa r en e e d e df o ra n yg i v e n
p r o b l e mb e g i n sb yf i n d i n gt h ea p p r o p r i a t ee q u a t i o n si nC h a p t e r 11. Most
-
*The L i n k i n g F i l e will n o t b ec r e a t e d i f t h e r ea r ee r r o r si nt h e INTERPRETER
input.

54
equationsgive a reference t o a subroutine name for w h i c h the i n p u t a nd o u t p u t
1 istsaredescribedinChapters V and VI. Normally o n l y a few o f the subroutines
i n the package woul d be called f o r any one problem. Therefore,thesubroutine
packageshould be implemented in a 1 i b r a r y format so t h a t only thoseroutines
which are a c t u a l l y called by the user's code are l o a d e d a t the time of execution.

2. Job
Control

Listedhereis a briefoutline of therequiredsteps t o run a program

using CHEMKIN. I t i s assumed t h a t the INTERPRETER i s a1 ready i n a compiled
form and t h a t a 1 ibrary o f the precompiled CHEMKIN gas-phasesubroutines has
been created.
1. Execute the INTERPRETER
File declaration:
Input
LIN (default TAPE51 - Card
image input
LTtIRM (default T A P E 9 i ) - Thermodynamic Data Base
( I f a l l thermodynamic d a t a comefrom input, LiN, then L T H K M need not be
present. !
Scratch
LDATA ( default, TAPE93) - Coded

output

LOlJT (defaul t T A P E 6 1 - Printfile

LINK (default TAPE95) - Binary f i l e used 5 ater as i n p u t t o the
gas-phasesubroutine package
2. Compile u s e r ' s code
3. Execute u s e r ' s code a l o n g w i t h any Referenced CHEMKIN subroutines.
The CHEMKIN subroutines should be i n a 1 ibrary i n prccallpi 1 ed form.

Filedeclaration:
Input
LINK ( defaul t TAPE95 ) - The b i n a r y f i l e c,-eateri by the INTERPRETER.
Any other f i 1 es needed by the user code.

55
 The f o l l o w i n g i s ar: example o f t h e NOS-BE c o n t r o lc a r d sw h i c ha r en e e d e dt o
e x e c u t e a p r o l r a mt h a tu s e s CHEMKIN.
-
In s t r u c on
ti Meaning

ATTACH,INTERP,ID=INTERP. Get INTERPRETER

ATTACH,TAPEgl,THRMDAT,ID=THRMDAT. GetThermodynamic D a t a Base

INTER?. Execute INTERPRETER and

c r e a t e L i n k i n g F i 1e

FTN. Cornpil e Users Code

ATTACH,CKLIB,ID=CKLIB. Get Gas-Phase Subrouti ne Library

LDSET(LIB=CKLIB) C o l l e c t and l o a d CHEMKIN sub-

r o u t i n e sw h i c ha r er e f e r e n c e d
i n U s e r ' s Code

LGO. E x e c u t eU s e r ' s Code

( e n d of r e c o r d )

CHEMKIN INTERPRETER i n p u t

( e n d of r e c o r d )

U s e r ' sF o r t r a n Code

(end o f r e c o r d )

U s e r ' si n p u t

I m d o f record)

56
 IV. Using the INTERPRETER

. The INTERPRETER i s used t o read(from f i l e L I N ) a symbolic description o f

an elementary chemical reaction mechanism, and create a f i l e ( L I N K ) of numerical
infomation a b o u t t h a t mechanism. The LINK f i l e i s subsequentlyaccessed by
varioussubroutines t o provide i n f o r m a t i o n on equation of s t a t e , thermodynamic
properties, and chemical productionrates. The fourtypes o f i n p u t reqgired
t o the INTERPRETER are i n f o r m a t i o n on elements, thermodynamic data,species,
a n d thereaction mechanism.

I n p u t information on f i l e L I N i s givenin
80-column card image fonnat.
E:ement Cards are read f i r s t . THERMO cards ( i f used)aresecond,followed by
SpeciesCards, w i t h Reaction Cards l a s t . The THERMO cardsareoptiocsl. The
Thermodynamic d a t a for thespecies may come from input ( f i l e L I N ) or i t may
come entirely from a d a t a base ( f i l e LTHRM) . The syntax for the feu:- types of
inputisdescribed i n thefollowingsectisns.

With theexception o f the thermodynamic d a t a a l l i n p u t i s forn.3t free.

For the thermodynamic d a t a we have chosen t o use the same f o r m a t as used i n
the NASA Chemical Equilibrium code by Gordon and McBride.(3)Since t h i s code
i s alrecldy in wide use,the d a t a baseprovided w i t h i t i s an excellentsource
of thermodynami c d a t a .

1. Element Cards

A l l chemical species i n thereaction mechanismmustbecomposed of

chemical elementsorisotopes of chezicalelements. Each element a n d isotope
must be identified on an Element. Czrd ( o r c a r d s ) . The elements and isotopes
are a1 1 identified by one- or two-charac ter symbols. The purpose of the
Element Cards i s t o associate atomic heights of theelements w i t h t h e i r
character symbol representations, a n d t o identifytheorder i n which arrays of
elementinformation i n the Gas-Phase SubroutineLibraryarereferenced. For
example, a n array o f atomicweights for theelements w o u l d be i n exactlythe
same order i n which theelements were declared on the Element Cards. I n other

57
words i f t h ea t o m i cw e i g h t s w e r es t o r e d i n a na r r a y AWT,
t h e atom i c w e i g h t o f t h e t h i r d e l e m e n t d e c l a r e d on t h eE l e m e n tC a r d s .

F o r t h ee l e m e n t sw h i c ha p p e a ro nt h ep e r i o d i cc h a r t , *t h e INTERPRETER has
t h e atoml i cw e i g h t( g / m o l e )s t o r e di n t e r n a l l y .F o ri s o t o p e s a 3ne- o rt w o -
c h a r a c t e rs y m b o lm u s tb ed e f i n e dt oi d e n t i f yt h ei s o t o p e ,a n db o t ht h e symbol
a n dt h ea t o m i cw e i g h t( g / m o l e )o ft h ei s o t o p em u s tb er e a di c . The
same
symbolmustbeused inthe t h e r m o d y n a m i cd a t at oi d e n t i f yt h ee l e m e n t a l make-
up o fs p e c i e si n v o l v i n gt h ei s o t o p e . Once an isotopehasbeen so d e f i n e d , i t
i s t r e a t e de x a c t l ya s anew element.

The f i r s t E l e m e n tC a r dm u s tc o n t a i nt h ew o r d ELEMENTS s t a r t i n g i n Colgmn 1.

I t i s t h e nf o ll o w e db y anynumber o fc a r d sw h i c hs p e c i f yt h ee l e m e n t s .
Elementsymbols may appearanywhereonthecards,butelementsonthe same
c a r dm u s tb es e p a r a t e db yb l a n k s .A f t e ra l el l e m e n t sa r es t a t e d ,t h ef o l l o w i n g
c a r d m c s t c o n t a i nt h ew o r d END s t a r t i n g i n Column 1.

I f an element i s oil t h ep e r i o d i cc h a r t ,t h e no n l yt h e symbol i d e n t i f y i n g

theelementneedappear nn t h eE l e m e n tC a r d .F a ri s o t o p e st h ea t o m i c
weightsmustfollowtheidentifying symbolandbe i it e d by s l dshes ( / )
del m .
Theat,ornic w e i g h t s may be i n i n t e g e r , f l o a t i n g p o i n t , o r E format (e.g.,
2 , 2.0, . . ? E l ) . F o er x a m p l et,h ei s o t o p ed e u t e r i u m ~ o u l dbe i d e n t i f i e d a s
D/2.014/. I na d d i t i o n , i f d e s i r e d ,t h ea t o m i cw e i g h to f an element i n t h e
p e r i o d i cc h a r t may b ea l t e r e db yi n c l u d i n gt h ea t o m i cw e i g h t ss i n p c tj u s ta s
thoughtheelementwereanisotope.

S e v e r a le q u i v a l e n t ways t od e s c r i b ee l e m e n ti n f o r m a t i o na r e shown i n
F i g u r e 3. I nt h i s e x a m p l et h ee l e m e n t sa r eh y d r o g e n o, x y g e na n dn i t r o g e n a. n d
t h ei s o t o p ed e u t e r i u m .T a b l e I surnmi;rizes
t.ne r i l l e sf o rE l e m e n tC a r d s .

+r
The e l e m e n t st h a t CHEMKIN r e c o g n i z e sa r e :

H ti E LI u F. B C N 0 F NE
NA MG AL SI P S CL AR K CA
sc TI V CR MN FE co NI cu ZN
GA GE AS SE BR KR RB SR Y ZR
NB MO TC RU RH PD AG CD IN SN
SB TE I XE CS BA LA CE Pi? ND
PM 571 EU GD PB DY HO ER TM YB
LU HF TA W RE os R
I PT AU ti G
TL PB BI PO AT R ti FR RA AC TH
PA U NP PU AM CM BK CF ES FM

58
 ELEMENTS
D /2.0:4/ 0 N
. H
EN C

ELEMENTS
H 0/2.014/
0 N
END

Figure 3. Equivalent Ways t o Describe Element Information

TABLE I . SUMMARY OF THE RULES FOR ELEMENT CARDS

1. The f i r s t ( l a s t ) Element Card mcst ccntainthe word ELEMENTS ( E N D ) starting

i n C o l u m n 1. A1 1 other columns on thiscardareignored.

2. Element or isotope names areeither one- ortwo-charactersymbols.

3. An isotope name ( i . e . , a name n o ot n theperiodic c h a r t ) must be followed
by i t s rltomic weight(g/mole)delimited by slashes.

4. tachelement or isotope may be declaredonlyonce.

5. The element orisotopedeclarations may appear anywhere on thecards.

6. Any number of element orisotope dec: arations may appear on a card. Thus
more t h a n one card may be used.
7. Element or isotopedeclarations which appear on the same card must be
separated by a t l e a s t one b l a n k sgace.
8. An element or isotopedeclaration which begins on one card may n o t
' continue t o the
next
card.
9. An elemeptorisotopedeclaration may end i n Column 80 o f one card a n d
;he nextdeclaration may beginin Column 1 o f thenextcard.
10. Any b l a n k spaces between theisotope symbol a n d the f i r s t slashare
ignored a n d any b l a n k spaces between theslashes arld theatomicweightare
a1 so ignored. However, no blank spacesa,re dl 1 owed withintheatomic
weight.
2.
- Thermodynamic
Data

Any c h e m i csapl e c i w
e sh i ac ph p e a r s i n a problem
must
have
thermodynamic .
d a t aa s s o c i a t e d with it. These d a t a may b e- e i t h e re x t r a c t e df r o m a data
base ( f i l e LTHRM) , o r r e a d f r o m i n p u t ( f i l e L I N ) , o r b c o m b i n a t i o no fb o t h .
If allthe t h e r m o d y n a m i cd a t aa r et ob ee x t r a c t e df r o mt h ed a t ab a s e ,t h e nn o
thermodynamiccardinpGt i sr e q u i r e d . However, i f t h eG s e rw i s h e st oo v e r r i d e
i n f o r m a t i o ni nt h ed a t ab a s e or t op r o v i d ed a t a o ns p e c i e sn o t ir t h ed d t a
b a s e ,t h e nc a r di n p u t i s needed. I n a n yc a s et h ef o r m a tf o rt h ei n f o r m a t i o n
i s a l w a y st h e same.

The f o r m a tu s e d( s e eT a b l e 1 1 ) i s d m i n o rm o d i f i c a t i o n o f t h a tu s e db y
GordonandMcBride3 forthethermodynamicdatabase inthe N A S A Chemica'l
E q u i l i b r i u mc o d e . Our m o d i f i c a t i o na l l o w sf o rt h ep o s s i b i l i t yo f a different
m i d p o i n tt e m p e r a t u r ef o rt h ef i t st ot h ep r o p e r t i e so fe a c hc h e m i c a ls p e c i e s .
Ne a l s o d l l o w a s p e c i e st ob e composed o f a maximum OF f i v ee l e m e n t s ,n o tf o u r .
H o w e v e r ,t h ef o r m a t t i n g i s such t h a tt h e CHEMKIN INTERPRETER canusethe NASA
d a t ab a s ed i r e c t l yw i t h o u ta n ym o d i f i c a t i o n .

As i n d i c a t e di nT a b l e 11, t h ep e r t i n e n ti n f o r m a t i o ni n c l u d e st h es p e c i e s
name, t h ee lm e n t a l make up o ft h es p e c i e s , and t h et e m p e r a t u r er a n g e ro v e r
w h i c ht h ep o l y n o m i a l f i t s t o thermodynamicdataare Val id. The f i t s t o
Cb/R, H"/RT, and S " / R c o n s i s to f s e v e nc o e f f i c i e n t sf o rt w ot e m p e r a t u r e
r a n g e s[ s e e Eqs. (11.4.6)through(11.4.811.

When t h e r m o d y n a m i cc a r di n p u t i sr e q u i r e d , .:t m u s ti m m e d i a t e l yf o l l o wt h e
ElementCards. The first thermodynamiccardmustcontaintheword THERM0
s t a r t i n gi n Colurnn 1. I f a l lt h e thermodynamicdataare i nc a r di n p u t ,t h e n
the. f i r s t c a r d m u s t r e a d THERMO ALL andthecode will n o te x p e c t a therrllodynamic
databasefrom f i l e LTHRM. The subsequentthermodynamiccardsare i nt h e
f o r m a t o f Cards 3 t h r o u g h 6 o fT a b l e 11. I f t h e THERMO ALL o p t i o ni su s e d ,t h e
f o l l o w i n gc a r dm u s tb eC a r d 2 o f T a b l e1 1 .F o rt h e THERMO o p t i o nt h em i d p o i n t
t e m p e r a t u r e i s t a k e nf r o mt h eC a r d 2 i n f o r m a t i o na l r e a d yg i v e ni nt h ed a t ab a s e . .-
A s many s p e c i e sa sn e e d e dc a nb ei n c l u d e da s THERM0 i n p u t . The c a r df o l l o w i n g
t h el a s tt h e r m o d y n a m i ci n p u tm u s tc o n t a i nt h ew o r d END b e g i n n i n g i n Column 1.

60
 TABLE 11. FORMAT FOR THERMODYNAMIC DATA

Card Card
. Number Contents Fomat Column

1 THERMO ( o r THERM0 A L L a ) 6A1 1 to 6

(and 8 t o loa)

2b Temperature
ranges for 2 s e t s of 3F10.,0 1 t o 30
coefficients:lowest T, commorl T ,
arid highest T

3 Species name (must s t a r t i n Column 1) 18A1 1 t o 18

Date ( n o t used i n thecode) 6A1 19 t o 24

Atomicsymbols and formula 4(2A:l,I3) 25 t o 44

Phase of species (S,L, o r G for solid A1 45
l i q u i d , or ~ Z S ,respectively)
Low temperature E10O
. 46 t o 55

High temperature E10.0 56 to 65

Common temperature ( i f needed) ( b l a n k E8.0 G6 to 73

fordefault)
Atomicsymbols and formula ( i f needed) 2A1, I3 74 t o 78
( b l a n k for. de?aul t )

The integer "1" I1 80

4 Coefficientsal-a5, i n Eqs. ( 1 1 . 4 . 6 ) - 5(El'j.O) 1 t o 75
( 1 1 . 4 , 8 ) , for upper temperatureinterval
The integer " 2 " I1 80

Coefficientsa6, a7 5(El!5.0) 1 t o 75
temperature interva
a n d a3 for lower
The integer"3" I1 80
6 Coefficientsa4, n 5 , ab, a7 f o r 4(E1'5.0 1 t o 60
lower temperatureinterval
The integer " 4 " I1 80

(a) Repeat
Cards 3 t h r o u g h 6 for each species
( Final END ( Indicates end of thermodynamic 3A1 1 to 3
card) data)
aUse only when a1 1 the thermodynamic d a t a are t o be tdken from card input.
bFard 2 i s needed i n the Data Base, a n d on i n p u t only i f the THERMO ALL option
s used.

61
 Figure 4 showssome examples of thermodynamic propertyinput. In these
three examples f o r OH, OH+, and O H - , i t , i s seen fromColumns 25 through 34
*
t h a t theelementalcanposi tion of each molecule i s one 0 atom and one H atom.
I n addition, Columns 35 through 39 indicate t h a t two of thespecies, OH+ and
OH-, areionicsince they contain -1 and +1 freeelectrons ( E ) , respectively.
The G in Column 45 indicates t h a t allthree spec3esaregaseous. The 1100. in
Columns 66 t o 73 f o r OH+ indicates t h a t tt;2 common temperature between the
high- and low-temperature f i t s i s 1100.0 K . I f Columns 66 t o 73 a r e l e f t
blank,astheyare f o r OH a n d O H - , thenthe common temperature i s t h a t
g i v e n i n Columns 2 1 t o 30 of card 2 i n Table11,dhich, i n t h i s example, i s in
the thermodynamic d a t a base.

THERMO
OH J ~ Z / ? O O 1n 10 03 OG 300.000 sooo.ooo 1
0 . 2 9 1 3 1 2 3 0 E + 0 1 0 . 9 5 4 1 K 4 8 E - 0 ~ 0 . 1 9 0 8 4 3 2 9 E - 0 6 0.127307$5E-10 0.24803941E-15 2
0 . 3 9 6 4 7 0 6 0 6 *00.45 4 2 8 8 7 3 5 * 0 1 0.3~365518E*01-0.10702014E-02 0.94849757E-06 3
0.20843575E-09-0.23364265E-12 0.36715807E*04 0.49805456*00 4
m+ J 1 2 /17H0 0 1 E -10 OG 300.000 5000.003 1100. 1
0 . 2 7 3 8 1 4 9 5 E * 0 1 0.14613173E-02-0.46950536E-06 0.73663560E-10-0.41410922E14 2
0 . 1 5 7 6 1 6 8 3 E *00. 6 1 3 4 3 8 1 1 * 0 1 0.3536S969E*01-0.47029254E-M-0.62344259E-06 3
0.17601461E-08-0.8267lJ699F12 0.157366?7E+06 0 . 1 8 4 7 7 1 7 2 E * 0 1 4
OM- 1JHX 2 / 7 0 0 1E 10 OG 300.000 5000.000 1
0 . 2 8 8 8 1 1 4 8 * 0 1 0.96560229E-Of0.19659254E-06 0.14053802E-10 0.12080617E-15 2
-0.18086455*05 0 . 4 1 8 9 6 2 5 9 E *0O. 3l 4 6 2 1 4 2 7 E *00.14 0 5 2 5 8 0 2 E - 0 3 - 0 . 1 3 5 1 6 9 9 Z E - 0 5 3
0.17899459E-08-0.634~81OE-l2-0.19312355E*05 0.92893220*00 4
END

Figure 4 . Examples o f Thermodynamic Data I n p u t

The foflowing i s a summary of thepossibilitiesforspecifying thermodynamic

data .
Case 1--All thermodynamic d a t a from Data Base
1. Attach the d a t a baseas f i l e LTHRM (default TAPE911
2. No THERMO cardsrequiredas input
Case 2--Thermodynamic d a t a b o t h from Data Base and I n p u t
1. Attach the d a t a baseas f i l e LTHRM {defau: t TAPE911
2. Include
the
following cards
THERMO
.-
Data ifi Tab1 e I 1 format (cards 3 through 6 repeated) for species
in addition t o D a t a Base or t o overridespecies i n Data Base
END
Case 3--All thermodynamic d a t a from I n p u t
1. Do not a t t a c h a Data Base

62
 2. Includethefollowingcards
THERM0 ALL
Card 2 (Table11) mustbe thenextcard,givingthe low temperature,
common temperature, and h i g h temperatureforthe fits
Thermodynamic d a t a cards, Cards 3 t h r o u g h 6 (Table I 1 1 , repeated
for a t l e a s t a l l species i n the problem.
END

3. Species Cards
Each chemical speciesin a problemmustbe identified on a Species Card
( o r cards) . Any s e t o f u p t o 10 characters" can be used as a species name,
a n d thermodynamic d a t a (previoussection) must be a v a i l a b 1 2 for each species
included. I n addition, each species must becomposed o f elements which
havebeen identified ~n the Element Card(s), a n d theelementalcomposition of
thespeciesis t h a t specified inthe thermodynamic d a t a . As withthe Element
Cards, one of the primary purpose: of theSpecies Cards i s t o identifythe
order i n which arrays of speciesinformationarereferencedinthe Gas-Phase
SubroutineLibrary.
The f i r s t Species Card must containthe word SPECIES s t a r t i n g i n C o l u m n 1.
I t i s thenfollowed by anynumber o f cards which identifythespecies.
Species symbols may appear anywhere on thecard, a n d those on the same c a r d
must be separated by b l a n k spaces. A1:ter a1 1 thespecies havebeen given,the
followingcard lnust c o n t a i n the wclrd END s t a r t i n g in Column 1. Two equivalent
ways t o specifyspeciesinformationfor a problemwhich might a r i s e in hydrogen-
a i r combustion are shown i n Figure 5 . The rules for Species Cards are summar-
ized i n Table 111.

SPECIES
H2 02 H 0 OH HOZ HZ0 N2 N NO
END

SPECIES
HZ 02
ti 0 OH H02
HZ0
N2 N NO
EN0

Figure 5. Equivalent Ways t o Describe Species I n f o r m a t i o n

* Species names must beginwith Also, u p t o 18 characters may b e
a letter.
used by changing thevalue o f LENSYM i n the IN TEKPRETER
 TABLE 111. SUMMARY OF THE RULES
FOR S P E C I E S CARDS
-~

1. The f i r s t( 1a s t )S p e c i e sC a r dm u s tc o n t a i nt h ew o r d S P E C I E S (END) s t a r t i n g
i n Column 1 . A1 1 o t h e rc o l u m n so nt h i sc a r da r ei g n o r e d .

2. Species names a r e composed o f up t o1 0 - c h a r a c t e sr y m b o l s . The names c a n n o t

b e g i nw i t ht h ec h a r a c t e r s +, - , = , a p a r e n t h e s i s , o r a number.

3. Eachspeciesmustbedeclaredonlyonce.

4. Eachspecieswhichsubsequentlyappears i n a r e a c t i o nm u s tb ed e c l a r e d .

5. The s p e c i e sd e c l a r a t i o n s may appecranywhereonthecards.

6. Any number o fs p e c i e sd e c la r a t i o n s may appearon a card.Thus,morethan

one c a r d may beused.

7. S p e c i e sd e c l a r a t i o n sw h i c ha p p e a ro nt h e same cardmustbeseparated by
a r e l e a s t one b i ankspace.

8. A s p e c i e sd e c l a r a t i o nw h i c hb e g i n so no n ec a r d may n o tc o n t i n u et ot h e
n e x tc a r d .

9. One s p e c i e sd e c l a r a t i o n may e p d i n Column 80 o f o n ec a r da n dt h en e x t

d e c l a r a t i o n may b e g i n i n Column 1 o f t h en e x tc a r d .

4. R e a c t i oMn e c h a n i s D
me s c r i o t i o n

The r e a c t i o n mechanism may i n v o l v e anynumber o fc h e m i c a lr e a c t i o n s

i n v o l v i n gt h es p e c i e s named on theSpeciesCards.*Thereactions may be
reversibleorirreversible,they may b et h r e eb o d yr e a c t i o n s w i t h an a r b i t r a r y
t h i r db o d y - - i n c l u d i n gt h ee f f e c t so fe n h a n c e dt h i r d body e f f i c i e n c i e s , and
t h e y may i n v o l v ep h o t o nr a d i a t i o na se i t . h e r a r e a c t a n to rp r o d u c t .

The f i r s t R e a c t i o nC a r dm u s tc o n t a i nt h ew o r d REACTIONS s t a r t i n g i n
Col urnn ,1. The f o l l o w i n g c a r d s c o n t a i n t h e r e a c t i o n d e s c r i p t i o n t o g e t h e r w i t h
t h eA r r h e n i u sr a t ec o e f i c i e n t s [Eq. iII.5.5)]. The r e a c t i o nd e s c r i p t i o ni s
made up o fR e a c t i o nC a r d sa n dp e r h a p sA u x i l i a r yI n f o r m a t i o nr q r d s . The l a s t
c a r do ft h er e a c t i o nd e s c r i p t i o nm u s tc o n t a i nt h ew o r d END s t a r t i n g i n Column 1.

*I fmorethan 6 s p e c i e sa p p e a ri n a r e a c t i o n , some d i m e n s i o n i n gn e e d st ob e
changed i n t h e INTERPRETER ( s e eo p e n i n gs t a t e m e n t si np r o g r a mo nm i c r o f i c h e ) .

64
 Reac tion Cards--Each Reaction Card i s dividedinto two f i e l d s . The f i r s t
fieldcontainsthe symbolic description of theredctionwhilethe second
col\tainstheArrheniusratecoefficients. Both f i e l d sa r e format f r e e , a n d
blankspacesareignored(exceptwithin a number or a speciessymbol).

The reactiondescription,giveninthefirstfield , must becomposed of

thespecies symbols, coefficients,delimiters, and spec i a l symbol s as summarized
bel ow.
Species Symbols--Each speciesin a reactionisdescribed w i t h theunique
sequence of charactersexactlyastheyappear i n theSpecies Cards a n d
the THERM0 cards.
CoeTficients--Anyspecies symbol may be preceded by a n integercoefficient.
The coefficient simplyhas the meaning t h a t thereare t h a t many moles
of the p a r t i c u l a r speciespresentaseitherreactant5orproducts;
e.g., 20H i s equivalent t o OH t OH ( a realcoefficientis n o t allowed).
Del imi t e r s - -
+ A plussign isthedelimiter between thereactantspecies a n d between
theproductspecies
= An equalitysignisthedelimiter between thereactants a n d products
for a reversiblereaction
- A minus sign i s the del imi t e r b r t x r e n t h e reactants a n d productsfor
an irreversiblereaction
Special Symbol s--
M Thesymbol M standsfor an arbitrarythird body. Norma l l y i t would
appearas b o t h a reactant a n d E p r o d u c t . However. i t has tt;? identica
meaningeven i f i t appears o n l y as a reactant or a product. I n
other words, a n M anywhere i n thereactiondescriptionindicates
t h a t a t h i r d body isparticipatinginthereaction. I n any reaction
containing an M , species can be specifiedto have enhanced t h i r d body
e f f i c i e n c i e s , i n which casethenextcardis) must be Auxiliary
I n f o r m a t i o n cards(describedbelow). I f no enhanced t h i r d body
efficiencies are specified, then an M means t h a t all species act
equal ly as t h i r d bodies and thetotalconcentration o f themixture is
theeffectiveconcentration of thethird body.

65
 HV Thesymbol HV i n d i c a t e st h a tp h o t o nr a d i a t i o n( h v )i sp r e s e n t as
e it h e r a r e a c t a n t o r a prcjduct. I f an HV appears i n a r e a c t i o n
d e s c r i p t i o n ,t h ew a v e l e n g t ho ft h er a d i a t i o n may b es p e c i f i e d onan
AuxiliaryInformationCard(dcscrik'edlater).

E The symbol E i s used t or e p r e s e n t an e l e c t r o n .E l e c t r o n sa r et r e a t e d

j u s t l i k e any o t h e rs p e c i e se x c e p tt h a tt h e yA r en o t composed o f
e l e m e n t s .T h u st h e yo n l ya f f e c t h ec h a r g eb a l a n c ea n dn o te l e m e n t
balance. I f an E appears i n any r e a c t i o n ,t h e n i t musk b ed e c l a r e da s
a s p e c i e s i nt h eS p e c i e sC a r d sa n dt h e r n o d y n a m i cd a t am l r s tb es u p p l i e d
f o r it.

( An ogen p a r e n t h e s i s means t h a t a n yf o l l o w i n gc h a r d c t e r st h r o u g ht h e
b e g i n n i n go ft h en u m b e r sf o rt h eA r r h e n i u sc o e f f i c i e n t sa r e comments
o nt h er e a c t i o n .F o re x a m p l et h e comment may b ?u s e dt og i v e d

r e f e r e n c et ot h es o u r c eo ft h er e a c t i o na n dr a t ed a t a .

A s p e c i a lc a s ef o rr e a c t i o nd e s c r i p t i o n so c c u r s i f t w oo rm o r es p e c i e s
names a r e i d e n t i c a l e x c e p t f o r t h e l a s t c h a r a c t e r i n one o f t h e names
being a t, -, o r = (e.g. CH, CH+, CH++). The INTERPREPER alwaysseeksto
f i n dt h el o n g e s tp o s s i b l es p e c i e s name b e t w e e nd e l i m i t e r s (t, -, =). There-
f o r et h es p e c i e s C H may n o t be f o l l o w e d d i r e c t l y b y a -+ as a d e l i m i t e r s i n c e
t h i sw o u l db ec o n f u s e dw i t ht h es p e c i e s CH+. lo p r e v e n tt h i sp r o b l e mt h es p e -
c i e s CH m u s tb es e p a r a t e df $ o mt h ed e l i m i t e r + by a t l e a s t oneblankspace
( e . g . , C H t M = C t H t f 4 m u s tb ew r i t t e na s CH +M = CtHtM).However,
C H t t t M t 2 E = C t H t M may j u s t as w e l l b e w r i t t e n as CH+++M+2E = C+H+M so i o n y
as CH+++ i s n o t a s p e c i e s ) T
. here .is n oa m b i g u i t y i nt h ec o n v e n t i o n andthe
w o r s t t h a t canhappen i f t h e b1 ank i s n o t i n c l u d e d b e f o r e t h e d e l i it e r i s t h a t
m
a ne r r o rm e s s a g e will b ew r i t t e nf r o mt h e INTERPRETER. The b l a n k will have
t o b ei . n s e r t e db yt h eu s e r ,b u tt h e r ei sn op o s s i b l yo fh a v i n g a reaction
m i s i n t e r p r e t e db yt h ec o d ea n dp r o c e e e d j n gw i t ha ni n c o r r e c tr e a c t i o n .

The s e c o n df i e 1 d o f t h e r e a c t i o n c a r d i s u s e d t o d e f i n e t h e A r r h e n i u s
r a t ec o e f f i c i e n t s A i , B i , and E i as g i v e nb y Eq. ( 1 1 . 5 . 5 ) . The t h r e e
numbersmustappear inorder,thefirst number b e i n g A i , t h es e c o n db e i n g
Bi , a n dt h et h i r db e i n g Ei . A t 1 e a s t oneblankspacemustseparatethe
f i r s t numberand t h el a s t symbol i nt h er e a c t i o no rt h e comment.The three
numbersmustbeseparatedby a t l e a s t oneblankspace;bestated ineither
i n t e g e r ,f l o a t i n gp o i n t ,o r E f o r m a t( e . g . ,1 2 3o r1 2 3 . 0o r1 2 . 3 E l ) ;a n d

66
have unitsassociated w i t h them. The defaultunits for Ai arecgs ( c m , sec,
K , and moles),theexactunits depending on thereaction. The factor Bi i s
dimensionless. The defaultunits for theactivationenergiesarecal/mole.

Table IV i s a summary o f theReaction Card r u l e s , and examples of some

reactioncardsare shown inFigure 6 .

TABLE IV. SUblAKY OF THE RULES FOR REACTION CARDS

-

1. The f i r s t ( l a s t ) Reaction Card must containthe word REACTIONS (EN[))

starting i n C o l u m n 1. A1 1 other columns o f t h i s cdrdareignored.(The
E N D card w o u l d followthe l a s t Auxiliary I n f o r m a t i o n Card, i f one was
used for the l a s t r e a c t i o n ) .
2. The reactiondescription can begin anywhere or1 thecard. A1 1 b: a n k spaces,
exceptthose w i t h i n species symbols and withincoefficients,areignored.
3. I f some species namesend with eitherthecharacters +, - , or = , a n d
thereareotherspecies nameswhich areidentical t o theseexcept t h a t
they d o n ' t end in a t , - , or = , then i n thereactiondescriptionthe
latter species names must be separated from + , -, or' = delimiters by a t
l e a s t one b l a n k space.
4. Each reaction description must use only one c a r d a n d nay notcontinue
o n t o t.he nextcard.
5. Three numbers f o r theArrheniuscoefficients: must appear on each Reaction
Card; mustoccupy t h e l a s t n o n - b l a n k e n t r i e s on thecard; must be separated
from thereactiondescription by a t l e a s t one b l a n k space; mustbe in
order,(Ai,01, a n d E i ) ; and must be separated by a t l e a s t one b l a n k
space. No b l anks are a1 1 owed w i t h i n the numbers themselves.
6. Comments are any characters fol lowing an open parenthesis a n d u p t o w i t h i n
one b l a n k space o f the f i r s t Arrheniuscoefficient. Thecomments are
written on LOUT along w i t h thereactiondescription, b u t areotherwise
ignoredwithinthecode.

REACTIONS
H2+02=20H 1.7E13 0 47780.
H 2 + 0 2 = - O H + OH (REF. 21) 1.7E13 0 47780.
H+O2+H=H02+H 2.OE15 0.000 -8?O.
H+OZ+M=HO~ 2.OE15 0.000 -870.
Hi02 =HOZ+H 2.OE15 0.000 -810.
OH+ i H +-HZ0 1.E19 0 0.0
OH++H+E=HZO
0 i HV
EN 0
- O(*) (CCF. 991 l . E l > 0.0.
1.E19 0. 0.

Figure 6 . Examples of Reaction Cards

67
 The u n i t s i n t h e CHEMKIN codecanbechanged t o any c o n s i s t e n t s e t o f
u n i t st h eu s e rd e s i r e sb y a c a l lt o SUBROUTINE CKUNIT. T h i ss u b r o u t i n er e s e t s
t h ev a l u e so ft h eg a sc o n s t a n t s R and Rc, a n dt h ep r e s s u r eo fo n es t a n d a r d
atmosphere Pam. The g a sc o n s t a n t R i s usedeverywhereexcept i nc o n j u n c t i o n
w i t h t h ea c t i v a t i o ne n e r g y ,w h e r e Rc i s used. I f t h eu n i t sa r ec h a n g e di n
t h e CHEMKIN s u b r o u t i n ep a c k a g e ,t h e nt h eu n i t so nt h er e a c t i o nc a r di n p u t
mustbechangedaccordingly.

A u x i l-
- i a r yI n f o m a t i o nC a r d s - - I f a r e a c t i o nc o n t a i n s an M as t h i r d body
a n d / o r i t c o n t a i n sa n HV t od e n o t er a d i a t i o n ,t h ec a r do rc a r d sf o l l o w i n gt h a t
r e a c t i o nc a r d may be A u x i l i a r yI n f o r m a t i o nC a r d s . Thesecardsspecifyenhanced
t h i r d body e f f i c i e n c e s o f c e r t a i n s 2 e c i e s [ i . e . , ski, E q u a t i o n ( I I . 5 . 1 1 ) I
o rs p e c i f yr a d i a t i o nw a v e l e n g t h( i na n g s t r o m s ) . Any s p e c i e sw h i c ha c t s asan
enhanced t h i r d bodymustbedeclaredasoneofthespeciesontheSpecies
Cards.

The f o r m a to ft h ec a r d i s a name ( e i t h e r a s p e c i e s name o rt h ec h a r a c t e r s

H V ) f o l l o w e d by a number ( e i t h e r i n t e g e r , f l o a t i n g p o i n t , o r E format)
del m
i it e d by s l a s h e s ( / ) a Forenhanced t h i r d body e f f i c i e n c i e s t h e name i s
t h es p e c i e s name O F theenhancedthirdbodyandthe number i s i t s enhanced
e f f i c i e n c yf a c t o r .F o rw a v e l e n g t hs p e c i f i c a t i o nt h es y m b o l s HY a r ef o l l o w e d
b yt h ew a v e l e n g t hi na n g s t r o m s .

Any number o f enhanced t h i r d b o d i e s may b ei n c l u d e d , *a n de a c hA u x i l i a r y

I n f o r m a t i o nC a r d may c o n t a i no n eo rm o r ee n h a n c e de f f i c i e n c yf a c t o r s .A l s o ,
t h er a d i a t i o nw a v e l e n g t h may appearon a s e p a r a t ec a r d , 01' i t may beonthe
same c a r da s anenhanced t h i r d body s p e c i f i c a t i o n . Thus,morethanone
A u x i l i a r yI n f o r m a t i o nC a r d may b eu s e df o ra n yo n er e a c t i o n .

Examples o fe q u i v a l e n t ways t o s t a t e a u x i l i a r y i n f o r m a t i o n a r e shown i n

Figure 7. The above r u l e sa r es u m m a r i z e di nT a b l e V.

*I f morethan 6 s p e c i e sh a v ee n h a n c e dt h i r db o d ye f f i c i e n c i e si n anyone
r e a c t i o n , some d i m e n s i o n i n gn e e d st ob ec h a n g e di nt h e INTERPRETER ( s e e
p r o g r a mo nm i c r o f i c h e ) .

68
 H+02+H=H02+M 2.OE15 0.000 -870.
HZ0 / 20.1 HZ / 2 / N2 / .9/

H+02+H=H02+M 2.OE15 0.000 -870.

H20/2.OEl/. H2/Z .O/
N2 / 9.OE-l/

O+HV-0 ( I 1. E + 1 5 0. 0.
HV /4000/

Figure 7. Exarnpl e s o f 4ux ili d r y I n f o r m a t i o n D e f in i t i o n s

TABLE V. SUMMARY OF THE RULES FOR AUXILIARY INFORMAiION CARDS

1. A u x i l i a r yI n f o r m a t i o nC a r d s may o n l yf o l l o wR e a c t i o nC a r d sw h i c hc o n t a i n
an M o r an HV.

2. A s p e c i p s may haveonlyoneenhanced t h i r d body e f f i c i e n c ya s s o c i a t e d

w i t h i t i n a n yo n er e a c t i o n .

3. O n l yo n er a d i a t i o nw a v e l e n g t h may b ed e c l a r e di n a reaction.

4. The o r d e ri nw h i c ht h ee n h a n c e dt h i r db o d yd e c l a r a t i o n sa r eg i v e ni st h e
o r d e ri nw h i c ha r r a y so fe n h a n c e dt h i r db o d yi n f o r m a t i o na r er e f e r e n c e di n
t h es u b r o u t i n ep a c k a g e . The o r d e ri nw h i c ht h er a d i a t i o nw a v e l e n g t h
a p p e a r sw i t hr e s p e c tt oe n h a n c e dt h i r db o d yi n f o r m a t i o n i s unimportant.

5. Enhanced t h i r d body ( o r w a v e l e n g t h )i n f o r m a t i o n may appearanywhereon

t h ec a r d .

6. Any number ofenhanced t h i r d b o d ye f f i c i e n c e s may appearon a card. Thus

morethanonecard may beused.

7. Enhanced t h i r d b o d yd e c l a r a t i o n so rr a d i a t i o nw a v e l e n g t hs p e c i f ; c a t i o n s
whichappearonthe same cardmustbeseparatedby a t l e a s t oneblankspace.

8. An enhanced t h i r d body ( o rw a v e i e n g t h )d e c l a r a t i o nw h i c hb e g i n s o n one

c a r d may n o t c o n t i n u e t o t h e next, c a r d .

9. 3ne d e c l a r a t i o n( e n h a n c e dt h i r db o d yo rw a v e l e n g t h ) may end i n column 80

o f o n ec a r da n dt h en e x td e c l a r a t i o n may b e g i n i n Column 1 o f t h e n e x t
card.

10. Any blankspacesbetweenthespeciessymbol ( o r H V ) andthe f i r s ts l a s h

a r ei g n o r e da n da n yb l a n k sb e t w e e nt h es l a s h e sa n dt h ee n h a n c e de f f i c i e n c y
f a c t o r ( c r w a v e le n g t h )a r e a1 so ignored.However,nobl ankspacesare
a1 l o w e d w i t h i n t h e f a c t o r ( o r wavel ength) .

69
 -
Problems Having No R e a c t i o n s - - I n some p r o b l e m s o n l y i n f o r m a t i o n a b o l l t t h e
elementsandspeci.?s
t h e s ec a s e s
i s n e e d e d( e . g . c, n e m i c a el q u i l i b r i u mc o m p u t a t i o n s ) I. n
i t i s c l t n e c e s s a r yt oi n c l u d eR e a c t i o nC a r d s . The INTERPF,ETER
.
will c r e a t e t h e LINK f i l e , b u t o f c o u r s e it will n o t c o n t a i n any r e a c t i o n
i n f o r m a t i o n .T h e r e f o r e ,n os u b r o u t i n e si nt h e G a s - P h a s eS u b r o u t i n eL i b r a r y
w h i c hd e a lw i t hc h e m i c a lr e a c t i o n s( e . g . ,c h e m i c a lp r o d u c t i o nr a t e s ) may b e
used.

5. E r r o r Checks

The INTERPRETER c h e c k se a c hi n p u tc a r df o rp r o p e rs y n t a x and w r i t e s

s e l f - e x p l a n a t o r yd i a g n g s t i c messageson logicalfile LOUT i f badsyntax
i s e n c o u n t e r e d .I na d d i t i o n ,e a c hr e a c t i o ni sc h e c k e df o rb o t he l m e l e n t
andchargebalance. I f a r e a c t i o n does n o tb a l a n c e , a message i s w r i t t e n
on LOUT. I f any e r r o r sa r ee n c o u n t e r e d ,t h e INTERPRETER d o e sn o tc r e a t e
+,he l i n k i n gf i l e .T h e r e f o r e ,t h ei n p u tm u s tb ee r r o rf r e eb e f o r e any o f
t h e CHEMKIN s u b r o u t i n e sc a nb ec a l l e d .

6. Access t o INTERPRETER Ou t v u t

I n f o r m a t i o na b o u te l e m e n t s ,s p e c i e s ,a n dr e a c t i o n sw h i c hi sp r o d u c e d by
t h e I N T E R P R E T E R may b eo b t a i n e df r o mt h e Gas-Phase S u b r o u t i n e L i b r a r y i n two
ways. The f i r s t way, arid t h em o s tc o n v e n i e n t ,i s t o c a l ls u b r o u t i n e sg i v e ni n
S e c t i o n s V . 2 t h r o u g h V.5. It i s a l s o p o s s i b l e t o e x t r a c t i n f o m a t i o n d i r e c t l y
f r o mt h ew o r ka r r a y s , whose s t r u c t u r e i s d e s c r i b e di nA p p e n d i x A. U s i n gt h e
work arrays directly w i 11require 1 ess s t o r a g e t h a n c a l l i n g t h e h i g h - l e v e l
s c b r o u t i n e s .H o w e v e r ,d e a l i n g with t h ew o r ka r r a y s may b e cumbersome f o r
mdny users.

.-

70
 V. Quick Reference Guide t o the Gas-Phase SubroutineLibrary
.
Thischapter i s arranged by topicalarea and i t provides a quick reference
t o each o f the Gas-Phase Librai-y subroutines. A1 ong w i t h theactgalsubroutine
statement i s given a shortdescription of theroutine which, where appropriate,
r e f e r s t o an equation number i n Chapter 1 1 . The page number given tor each
subroutinerefers t o the page inChapter VI where a detaileddescription
o f thesubroutinecalllist may be f o u n d .

Mnemon i c s

There are no firmgeneralrulesforexplainingthe mnemonicsused in

naming subroutines , b u t thereare some good rules of t h u m b . A1 1 subroutines
begin w i t h tne l e t t e r s CK so t h a t CHEMKIN subroutinesareeasilyrecognized,
and so t h a t they a r el i k e l y unique from any usersubroutine names. Tile
remainingfour l e t t e r sa r e used t o identifythe purpose of tbesubroutine. The
f i r s t one or two l e t t e r s a f t e r CK us,uallyrefer t o thevariable which i s being
computed . The l a s t l e t t e r s r e f e r t o ei therthe i n p u t variables,theunits,or
w h a t i s be i n g held fixed i n a d i f f e r e n t i a t i o n .

Statevariablesare denoted b y : P pressure, T temperature, Y mass

f r a c t i o n s , X mole f r a c t i o n s , a n d C molar concentrations. Thermodynamic
propertiesarereferred t o by: CF a n d CV spec'ficheats, H enthalpy, S entropy,
U internalenergy, G Gibbs freeenergy, a n d A Helmholtz f r e e energy. The
thermodynamic subroutines may be called t o return properties i n mass u n i t s ,
denoted by MS or S asthe 1 a s t l e t t e r s , or in molar u n i t s , dengted by ML or L
a st h el a s tl e t t e r s . A B in a thermodynamic propertysubroutine name indicates
t h a t i t retilrns mean properties.

Subroutines which return chemical productionrates-have a W followingthe

-.
CK, and routines which returncreationrates and destructionratesorcreation
r a t e s a n d destruction times have a CD or a C T , respectively,followingthe CK.
Rate of progressvariablesare denoted by Q and equi1;briumconstants by EQ.

71
 A D f o l l o w i n gt h e CK i n d i c a t e s t h a t t h e s u r o u t i n e i s u s e d t o compute a
derivative. I f an S follows t h e CK t h e nt h es u b r o u t i n ei su s e dt of i n d
sensitivity matrices.

Themnemonicsused f o rt h ev a r i a b l e names i n t h e s u b r o u t i n e c a l l s a r e
r o t i g h l yt h e same as f o r t h es u b r o u t i n e names. However,because s i xl e t t e r s
can be u s e d( o n l yf o u r i n t h es u b r o u t i n e names because CK o c c u p i e st w o ) ,t h e
mnemonicscanbemore e x p l i c i t , andthus more i r n m e d i a t e i yr e c o g n i z a b l e .

1. INITIALIZATION.

S U B R O U T I NC EKlNDX f I W O R K ~ W O R K ~ M M , K K , I I ~ L N E L ~ L E N S ~ M ~PNA FG IET l! 3 6

T H I SS U B R O U T I N ER E T U R N S A G R O U P CF I N D I C E D; E F I N l h GT H E
S I L E O F T H EP A R T I C U L A R9 E A C T I O NM E C H A N I S M .

S U B R O U T CI NK EI N I Y (LENIWK,LENWK,LINK,LOUT,IWORK*WORKI PAGE 137

T H I SS U 9 R O U T I i v ES E R V E S T O R E A DT H EL I N K I N GF I L E AND
C R E A T TEH IEN T E R N AW L O R AK R R A Y S: W
, O R AK N D WCRK.
C K I N I TM U S T B E C A L L E DB E F O R EA N YO T H E RC H E M K I NS U @ R O U T I N E
1 s C A L L E DT. H E WORK A R R A Y M S U S TT H E BNM
E A D AE V A I L A B L E
A SI N P U T TO T H E O Y H E P C H E M K I NS U B R O U T I N E S .

2. I N F O R V A T I OANR O UE TL E M E N T S .

( I W O R K * W OC
R K A, AWWSTTUIB R O U T I N E PAGE 53
T H I S U B R O U T I V ER E T U R N ST H EA T O M I CW E I G H T SO TF H E L E ' 4 E N T S .

I H l ,(SIPLHUE
AC
ZBN
G,KRIECSHOO
A,UMT E
PI NI E $3
T H I S U B R O U T I N EC O M P A R E S TWO H O L L E R I T HS T R I N G ST O
D E T E R M I N E I F THEA YRE T H S A M E OR N O T .

S U B R OI N' CE K S Y M (EL Y D I MI W
, OSK,WORK,YHOLI PAGE 161
TH13 S U B R O U T I N R E E T U R N TS H H
EOLLERITH
SYCBOLS
F O TRH EE L E M E NNT A Y E S .

3. I N F f l R H A T I OANB O USTP C I E S .

( I W 3 CR KK C, W
HOR PR
GAKIG
,NKEECSHUABRf iGOI U T 93
T H I S U b k O U T I N ER E T U R N S THE E L E C T R B N I C H A R G E S i)F THE
SPECIES.

, S U B ~RCLOKEUCNTOl IH
MN~PEI H l ~ I H Z ~ I S A H E l ~ PACE 43
T H I SS U B R O U T I N EC O E F A R E S TWO H O L L E R I T YS T R I N G S YO
D E T E R M I N E I F THEA Y R TE H S
EAME OR NOT.

S UCBKRNOCUFT I N E ( M O I M - I W O R K ,PWAOGREK I N C F I 145

T H I 5 S U B R O U T I N ER E T U R N ST H EE L E M E N T A LC O P P O S I T I O N OF T H E
SPECIES.
.-
C K P H AISLNUE8 R O U T ( ZWORK,WORP
KA, KGPEH A S E l 141
T H I S U B W O U T I N ER E T U R N S A S E T O F F L A G SI N D I C A T I N GT H E
P H A S E OF E A C H SPECIES.

S U B R COKU5TYI N
M ES !I LWKODRI M
K *r W O R KP ,AKGHEC L l lhl
THIS SUBROU,TINE RETURNS THE HOLLERITH SYMBOLS
FOR THE SPECIESNAMES.

C KSWUTB R O U T I N E ( I W O R PK A~ GWEO R K ~ W T l ibb

T H I S S U B R O U T I N RE E T U R N TS H M
E OLECULAR WEIGHTS OF THE S P E C I E S .
 4. I N F D R Y A T I OANB O l R
J TE A C T I C N S .

S UC BK RA O
8 EU T I N E ( I W O R K I W C R KP,A~ G
( AEI R B , R E I e7
T H I S U 6 R O U T I N ER E T U R N ST H EA R R H E I \ I I U SC O E F F l C I E N l S FOR
T H ER E A C T I O N SR. E F E R E N C E O U A T I O N I I .5.51.

S U B R OCUK TI TI NR E 'IHORKtWORK, ITHBt I R E V )

T H i SS U B R O U T I t J ER E T U R N S A S E TC FF L A G SI N O I C A TI N GW H E T H E Q
"AGE_ 138

T H ER E A C T I O N SA R EQ E V E R S I B L E OR WHETHEP T H E YC O N T A I N
ARBITRAtXY THIRD BODIES.

S U B R O U T I N EC K N U[ K D I H ,I W O R K , W O R K ~ N U K I 1 P A G E !"3
THISUBRCIUTINR EETURNS T H E S T O I C H I O M E T R I CC O E F F I C I E N T S
O FT H ER E A C T I O I JM E C H A K I S HP. E F E P . E W C EE Q U A T I O N S ( 11.5.1)
AN0 (11.5.3).

S U B k S U T I N EC K S Y Y h ( I r l E N I H L ,I W O Q K t W C R K r L T +I H O L I PAG5 lt?
T H I SS U B R O U T I N ER E T U R N SA NA 1H O L L E R I T HA R R A Y WHICH
DESCRIBES THE I TH REACTIDN.

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RADIATION.

5. G ACSO N S T A N TASNUDN I T S .

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T H I SS U B R 3 U T I N LR E T U R N SU N I V E R S A LG A SC O h ' S T A N l SL N D THE
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6 . E O U A T l f l N OF STATE.

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T H I S S U B 1 7 O U T I ' J E R E T U R Y S T H YE E A HN Q L E C U L A R W C I G H T OF THE
G A SY l X T U l i FG I V C YT H EY O L A RC O N C E N T R A T I O N SR. E F C Q F q C E
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THISUBROUTINE RETUFNS THE PRESSURE OF T H G
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GIVEN THM E ASD S E N S I T YT, E M P E R A T U R A
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M A S FS R A C T I O N S .
R E F E R E N C EE O U A T I C N (11.2.10).

S U R R O U T I N CE K R H O (CP , T , C , l W O ~ K , W O R K , R H O ) P 4 G E 145
T H I S U B 2 O U T I N ER E T U R N ST H EM A S S D E N S I T Y O F T H E G A CS I I X T U Q E
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THISUBROUTIUE fiETURWS THE MASS GEACTIDNS GIVEN
THE
M O L ACR Y N C E F . I T C A T I O N SR. E F E R F N C EE O U A T I O N (11.3.7).

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1 ' 4 E S S U R ET .E N P F F A T U RAEN D V O L E F R A C T 1 3 N SR. E F E R t N CEEQ U A T I O U
(11.3.5)

SUPROUTIN l ~EH OC ~K TX~r XC ,RI W f J P KP 1A HG OE R K , C 1 160

T ! i I S U d k ' J U T l YRt C T U F N S THE P O L A R C O N C E N T R A T I C V S
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l X , I N f l R K , WCOK kXKTSvYUYSI R O U T I N E PASF 173

T H I S S U O R O U T I Y E R t T U F N S T H E P A S SF R 4 C T I O N SG I V E N THC
Y G L EF R A C T l O N S . CEFEKENCEOUATICN (11.3.4).

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CSKUYBTRCOR U T I N ! (fitl~~T.YtlWOFK~HOPK,C) P A G E 171

T H I S S I J 9 9 0 U T I I J E R E T l J J N TS H E MOLAR C O N C E N T R A T I O N S G l V E Y
THE MASD S E N S I T YT, 5 Y P E R 4 T U Q E Ab!D M A S CS R A T , T I O N S .
REFERENCC EOUATIGY (11.?.3).

S U R R U U T INE C K Y T X [ Y , I WDKK ,wnaKt x ) P A G E 171

T H I SS U t l R r ) U T I Y E R E T U R N ST H EM O L EF R A C T I Q N SG I V E NT H E
M A S S F P A C T I O N S . R E C E P E F . I CEEO U A T I O I I III.?.?I.

8. T H E C Y O D Y N A M PI CR C P E P T I E( YS O N D I M E N S I O N A L ) .

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T H I S U B R O U T I N ER E T l J R N S THE C q E F F I C I E N T S OF T H E F I T SF G R THE
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111.4.11 T H f i O U G H (11.4.81.

74
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T H I S U S R O U T I N ER E T U R N ST H E Y O N D I H E N Z I ~ N A LS P E C I F I C
HEATS AC T ONSTANP TRESSURE. REFERENCEOUATION
(11.4.1) OR 1 1 1 . 4 . 6 ) .

S U B P O ' J T I N E C K H O R T I T t I WORK t W r l R K 9 H O R T 1 P P G E 126

T H I S S U B R O U T I N ER E T U R N ST H EN O N D l r E N S 1 3 N A LE N T H A L P I E S .
R E F E R E N C EE O U A T I ( 3 N tSl.4.3) OR ( 1 1 . 4 . 7 ) .

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T h I S S U R R O U T I Y CQ E T U R N TS H NE O N D I H E N S I O N A EL N T R O D I E S .
R E C E 9 E N CE O U A T I O N (11.4.5) OR ( I ! . 4 . 9 1 .

Q . T H E R H O O Y N A Y IPCR O P E K T I E( SM A SUSN I T S ) .

S UC6KRAOYUST I N E I T , IWORKrbfOGKv 4'4s) PPGE 83

T H I SS U a R O U T l N ER E T U P N S T H SE T A N O A R SD T A T E HELMHOLTZ FFEE
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S U J 6 R O U T I F I E C k G M S I T v I U OPRAKGt FW C S K , G M S ) 134
THISUaRQUTIYE RETURNS THE STANDAKD STATF G I R 9 S ':REF EFIEKG1E.C
IY M A S S U N I T S . R E F E R E N C EF Q U A T I O N (11.4.18).

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T H I S S U f ? R O U T I N KE E T U Q N S THE S T A N D A P D
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I N MOLAU R N I T SR. E F E K F N C FE O U A T I C Y (11.4.:11.

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T H I S S U B R O U T I N RE E T U R P i S THE ENTVACPIES I N YOLAR UhlTS.
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75
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THIS'JBROUTINE RETURNS THE STANDARDSTATENT93PIES I N MOLAQ
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T H I S U S R O U T I N RF E T U R N TS H IEN T E R N AEL Y E G G I E S
U N I T S .R E F E R E N C EE O U A T I U N ( I I .4*10) - I N MOLAP

:1. M E ATNH E Q M O Q Y N A M IPC9 C ) P E R T I E( SM A SUSN I T S ) .

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U N I T RS E. F E E E N CE EO U A T I C N (1!.4.331.

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T H I S U R R O U T I Y ER E T U K N ST H EM A S SW E I G H T E DM E A NS P E C I F I C
N E 4 T A T C O N S T A N PT R E S S G R ER. E F E P E N C E O U A T I O (N1 1 . 4 . 2 1 1 .

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E A SWS EIGHTEC YEAN E N T H A L P Y
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SUPUUTINE C L S ~ H S( T , Y , I W ~ ~ K . W O ~ K , ~ ~ M S ) PAGE 1 5 1
THIS UAPOUTTNE RETlJRNS T M E MASS WEIGHTED MFIIV STCNDARD jT4TF:
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ENiPGY nF THE I4IXTUPS I N MACS U N I T SR. E F E U E N C E 0 1 J A T I C N
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12. M E ATVH E R M O D Y N A M IPCR O P E R T I E( SM C L AURN I T S ) .

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SUFROUTINC E K H R M (LT , X , I W ~ R K , W O R K , H B M L I PAGE 134

T H I S U B i ( D U T 1 N ER E T U R N ST H EM O L A FW E I G H T E DY E L NE N T H A L P Y
. OF T H EY I X T U R F I N VOLAR U N I T SR. E F E R E N C E Q U A T i D N (11.4.22).

76

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13. C H E M I C AP LR O D U C T I CRNA T E S .

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R A T E S O F T H ES P E C I E SG I V E NM A S S DENSITY, TFYPEkATUQA END
M A S FS R A C T I O N SR. E F E R E N C EE O U A T I C (V1 1 . 5 . 1 3 1 .

S U 6 CCOKUCTDI N
YER ~ R H O ~ T ~ Y ~ I ~ O R K ~ W O R K ~ C D O T ~ O O O TP~I G 5 92
T H I S U 3 R O U T I N ER E T U R N ST H EM O L A PC R E A T I C NA N D E S T R U C T I ' I N
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T H I S S U S 2 O U T I NR EETURFIS THE Y c l L A P
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THIS SUBROUTINQ E C T U P Y TS H qE U L A C
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KEFERENCEOUATI3N (11.5.21.

S CU KRW
ROXRUTIQE IhH~,T,X,lUORK,WORK,WOOT) 'aGF 167
T H I S U B R O U T I N ER E T U R N ST H Eb l O L A P R O D U C T I O NR A T E S CT T H E
SPECIEG S IVEN THM E ASD S E N S I T YT, E M P E R A T U R A
END MOLE
F h A C T I O N SK. E F E R E N C EE O U A T I r 3 ' 4 ( I 1.5.2).

( P ,STUC
~aYKR~WfI lYW
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T I%NKEI W ~PRAKG~EW ~ O T ) 148
T H I S S U R R Q U T I NR 5 ETURNS THE M O L A R
PFODUCTION
RATES
OF T H F S P f C I E S G I V E Y T H E D K E S S U F ETt E M P F R A T U E E
AND
YASS
F G A C T I O N SR. F F E k E ' J C EE O U A T I O N I11.5.21.

SCUKRWRYORU T I N E lhtt'?.T,Y,IW'hicrUr)RK,WDOT) VAGc 156

T H i S SU8kOUTINE HETIJSYS T ' i E I.Z!JLAP P K C D U C T I O NR A T E S CIF T H E
S P E C I E SG I V E NT H E M A C S D E h 4 S I T YT,E M P E F A T U R E AND M A S S
FR&C.TIONS. F E F E F E N C E EC!UATInN 111.5.2).
 S U B R O U T I N EC K O Y P~ P ~ ~ ~ Y ~ I W O R K ~ W O Q K ~ G O P I PAGE 144
T H I SS U S R O U T I N ER E T U R N ST H ER A T EO FP F C I G R E S SV A RhI R L E SF g O
THR EEACTIONG S IVEN P R E S S U R E Tg E M P E R A T U R A END Y A S FS R A C T I O Y S .
C E F E R E N C E O U A T I C N (S1 1 . 5 . 4A1 N D (11.5.11).

SCUKBORYOPU T I N E fSHO~T~Y~IWORK,WORK,POPl PAGE 145

T H I S SUSROUTINR E E T U P N TS H R
EATO E PF R O G R E S V S A Z I A B L E FS O O
T H ER E A C T I O N SG I V E NM A S SD E N S I T YT, E Y P E F A T U R E AhJD M A S S
FRACTIONS R .E F E R E N CEEO U A T I O N( S1 1 . 5 . 4A1N( DI I . 5 . l i l .

15. S E N S I T I V I TP YA R A M E T E R S .

S U RCf K
i OSUATCI Y E ~T,CIKDIY~IWO~K~WORKIDWKD~II PAGE 147
THISUBROUTINR EETURNS THE P A R T I A LO E S I V A T I V E S OF T HHE i ) L 4 H
P R O D U C T I @ NR A T E S O F T H ES P E C I E SW I T HA E S P E C T T O T H PE R E -
E X P O N E N T I A CL O N S T A N T S OF THR EEACTIONC S l V E TY E U O E E A T U R A
EN3
M O L A CR O Y C E N T R A T I O N SR. E F E R E N C EE O U A T I O (Nl l . l ~ . ? l .

S U B R O UC TKISNAEX P ( P , T , X ~ K D I r ~ l W Q P K , W ~ R K ~ D W KI ~ A I 1P 4A3G E
T hSI U
SBROUTIN RETURN TH PS A
E R T I DA EL R I V P T I V E S CF MCILAR
PRODUCTION R A T E S O F T H E s D E c r E s WITH R E S P E C T T O T H E P F E -
E X P O N E N T I AC L ONSTANTS OF T H E R E A C T I O N SG I V E NP R t S S U p , E ,
T 4 P E R A T U PAENVDO LFER A C T I O N SR.k F E R E V C CEEC ) U A T ION ( 1 1 . 1 1 . 3 1 .

S U B Q O UCT KI NS EA X R I R H U ~ T I X ~ K D I ~ ~ I W O R K ~ W D R K ~ CIW K D A ~ PACSE 1 4 d

T H I SS U a R O U l I N E P E T U K N ST H EP A P T I A LD E R I V A T I V E S @F T H E M C l L 4 R
P R O D U C T I O NR A T E S O c T H ES P E C I F SW I T HR E S P E C T OT H EP Q F -
E X P O N E N T I A CL O N S T L N T S OF T H ER E A C T I O N SG I V E N MASS D E Y S I T Y r
T E Y P E R A T U R EA N DP O L EF R A C T I O N S R. E F E R E N C EE Q U P T ION ( I I .11.31.

S U C R OC U KT S
i YAEY P ~ P , T ~ Y I K D I ~ ~ I W O ~ K ~ W O K K I ~ W I KDAI P A G E !.-9
T H I S U S R O U T I N 5Q E T U R N ST H EP A R T I 4 LD E R I V A T I V E S CF T nYf O L A Q
P i ( 3 D U C T l @ Wr i A 7 i S O F T H ES P E C I E SW I T HP E S P E C T OT H EP h E -
E X P O Y E N T I AC L OYSTANTS OF T H E R E A C T I C N SG I V E NP R E S S U Q E ,
T E Y P E R A T U kAENMD A SFSR & C T I O N SR.E F E Q F V CEEO U A T I O(N1 1 . 1 1 . 3 ) .

S J S R O JCTKI S
N AE Y R ( Q H O , T I Y , K D I ~ , I W O ~ ~ K , W ~ K ~ , C W K O A II P 4 5 i 149
T H I S SUBRLXJTINE F ~ E T I J ~ N T HSE P A R T I A L DERIVATIVE^ r F T H E Y O L ~ R
P E 3 o u c T I e N R A T E S OF T H E SDECIES w r T n P E S P ~ C TT O T H E P R F -
EXPONCNTIAC L OYSTANTS O F T H ER E A C T I S Y SG I V E NY A S SD E N S I T V .
T E M P F P A T U F EA N 3Y A S SF P . A C T I P N S R
. E F E R E N C EE O U A T I O N ( I I. :1 . 3 1 .

S U f 3 9 O U T I NCEK S B C ( T , C I K D I M I I W O ~ K , W O ~ K ~ ~ W K ~ ~ I ) P A G E 15s
THISUBKOUTIYE RETURYS THE P A P T I ADL ERIVATIVES OF T HMEOLAR
PfiODUCTION RATES O F T H ES P E C I E SW I T HR E Z P E C T TCl T H E
T E Y P E R A T U f i FE X P C N E N T C
Sf THE R E A C T I O N S GIVEN
TEYPEQATURE
A N D
4 O L ACQO N C E N T R A T I O N SFE. F E R E Y CETQ U A T I O V l ! I . ~ l . 4 ~ ~

S J B A O U T I N EC K S B X P( P v T I X I K O ~ M , I WORK.HCJPKIDWKDHI I PIG5 !52

T H I C S U k ? Q O U T I NQ 5 E T U E N TS H PE A R T 1 4 DL E R I V A T I V E S Cc T H ME 3 L A R
PPODUCTiON r.4TES 3 F T H ES P E C I E SW I T H9 f S D E C T O THE
T E M P E R G T U F fEX P C U f N T S @F T H E > F A C T I O N S GIVEN
P9ESSU9EI
T E M P F q A T U QAEl JYDO FL Ff A C T I O P J R
S .E F E R E N CFEO U A T I O F I (II.1;.41.

S U b % O U T I t J EC K S S X ? ( F . ~ ~ , T . X I K ~ I ~ ~ I W O ~ K ~ W C I ~ K I, C W K C ~ I P 4 G E i 5 ?
THIS SUSPOUTINE R E T U R N S T H E PAQTIIL DERIVATIVES 3~ T H E Y n c L c
PRQOUCTTON kATF5 OF T H F S P E C I E S W I T H Q E S P E C T T O THC
TEYPERATUkEXPQNENTO S TF H PF E A C T I O N G
S IVEN M4S5 OCNSITY,
T E M P E R A T U RAEV O Y C L E F R A C T I C Y Sa .E F E R E M CEEO U A T I O(N1 1 . 1 ? . 4 1 .

s u e 3 o u r I N E C K S R Y P ~P.T,Y.KDI~,I~ORK,WOHK,DWKOBII 1 5P3A G E
TYIS 5 U R R O U T I NRf E T U R N S T H E P A R T I A LD E R I V A T I V E S@ F THE MOLAR
PPODOCTION RATES PF THE S P E C I E SW I T HL E S P E C T T O THE
T E M P E R A T U R EE X P C N E N T S OF T H R E E A C T I 9 1 UGS !VEMN A SO
SfYSlTY,
T E Y P F R A T U RA :NM0A SFSR A C T I O N SR .E F E R E N CEEO U A T I O Y (lI.:l,Ll.

SUSQfLJTINE C K S B Y k ( RHCI.1 t Y , K D I . I W O R K v W C R K , DWYDR! 1 PAGE i 5 3

T H I S U B R O U T I N ER E T U R N ST H EP P R T I A D L ERIVATIVES O E T H F MOLAP.
P R n O U C T I O NR A T E SQ FT H ES P E C I E SW I T HD E S P E C T OT H E
TEYPERATUPEXPONENTS CF T H EP E A C T I O K SG I V E NM A S SO k N S I T Y ,
T E Y P E S A T U KAEN D 4 4 S S F R A C T I O N SR. E F F R E N CEEO U A T I O(Y1 1 . 1 1 . 4 1

79
 S U B k (OCTUK, CITSW
,IEKNOCDERl uK r, W O R K , D PWAKGDEF I l 154
T H I SS U R Q O U T I N E R E T U R N ST H EP A R T I A LD E R I V A T I V E S OF T H EM O L A 8
P R O D U C T I O NR A T E SO FT I : S P E C I E SW I T HR E S P E C T OT H E
A C T I V A T I O NE N E Q G Y CF T H ER E A C T I O N SG I V E NT E M P E R A T U R E4 N D
P O L ACRO N C E N T R A T I O N S K .E F E R F N CEEQ U A T I O N (11.11.5I.

5 9 ' 1 C . OCUKTSI NEEX P ( ~ , T ~ X ~ K D I M , I W O R K t W O R K , D W K ~ IE I PAGE 155

T H I SS U 3 R O U T I N ? R E T U Q N ST H EP A R T I A LD E K I V A II V E S i l G THE H G i A i i
P R O D U C T I O NP A T E S I ~ FT H ES P E C I E S WITH R E S P E C T O THE
A C T I V 4 T I O NE N E R G Y OF T 4 E REACTIONS GIVEN D R E S S U R ET. E M P E R A T U 9 E
A140 V O LFER A C T I O N R S .E F E R E N CEEO U A T I O N (11.11.5).

SURROU C TK ISNEEX R (RHOITIX,K~IMIIWORK,WORK~DWKDE~) PAGE L55

T H I SS U B R O U T I N ER E T 3 R N ST H EP A R T I A LD E R I V A T I V E S OF T H FE( O L 4 R
PRODUCTION RATES O F THC S P E C I E SW I T HR E S P E C T TO THF
A C T I V A T I O NE N E R G Y O F T H EA E A C T I O N SG I V E NY A S SD E N S I T Y
T E U P E R A T U RAENM0 O LFEE A C T I O N SR.E F E R E N CEEO U A T I O N (11.11.5).

SUEIQ!lUTINC CKSEYP ( P ~ T ~ Y ~ K D I Y , I W O R K I W O ~ ~ ~ D W K D E ~ I PAGC 1 5 5

THISUBROUTINE RETURNS THE P A R T I ADL ERIVATIVES O TF H E
MOLAQ
P P O D U C T I C NK A T C S OF T H ES P E C I E SW I T HQ E S P E C T OT H E
A C T I V A T I O NE N E 9 G Y 3 F T H AE E A C T I C I N G S IVEP N R E S S U R ET, E Y D E F A T U R E
A NY3A SFSG A C T I O N SR .E F E R E N CEEO U A T I O( N1 1 . 1 1 . 5 1 .

~uP.QOC UKT ISVCEY P IKHOIT~Y,K~I~~,~H~KKIWORK,CWK~EI) P A G 5 155

T l i I SS U 3 R O U T ! N ER E T U F N ST H EP A Q T I A LD E R I V A T I V E S O F T H IE- O L A Q
P R O D U C T I O NR A T E S 3 F T H E S P E C I E S WITH R E S P E C T T O THE
P C T I V A T I O NE N E R G Y O F T H E3 E A C T I O N SG I V E N MASS DENSITY,
T E M P E h A T U H E A N D Y A S S F R A C T I O N SK.E F E F F N CEEO U A T I O N (II.li.51.
C U P R O, C
UCvTK(IITNSO
WEKIOM
CRt K I W O R K I D W K D K I I PAGE 157
T H I SS U S R O U T I N EQ E T U W ST H EP A 4 T I 4 LD E R I V A T I V E S OF 7 H E
Y O L A QP R O D U C T I O NR A T E S O F T H ES P E C I E SW I T HR E S P E C T OT H C
FORWARD RATC EONSTANTS O F T H ER E A C T I O N SG I V E NT E M P E k A T U F E
A N DM C I L A RC O N C E N T Q A T I O P d SP. E F E P E I d C E O U A T I 9 N 1 1 I .ll .2I.

S I J 8 ; C ~CLKl ST IKUXt P' (P,T,X,~DI~,IWCKKIWORK~DWKOKI) PAGE !53

T H I S : U Y i ? O U T I Y RE E T U Q N TS H PE A F T I ADL E R I V A T I V E S CF Ink
H O L P RP R O D U C T I O N9 A T E S 'JF T H ES P E C l E SW I T HR E S P E C T TI) THE
FORWAFD RATC EOt4STANTZ 'IF T H EA E A C T I O N SG I V E ND R E S S U R E t
T E Y P E K A T U RAEr 4493 L E FRhCTIONS. k E G E R E N CEFQ U A T I O N (11.11.2).

S U R R ! 3 UCT KI PSi KE X ' ? ( 9 H l ~ T t X ~ K 3 1 M ~ I ~ f J 4 K ~ W C ~ K , 1O W K ~ K I "AGE 158

T H I S U Y R O U T I N ER E T U R N ST H EP A R T I A D
L ERIVATIVES 06 THE
M O L A aP R O D U C T I O NR A T E SO F T H C S P E C I E SW I T HR E S P E C T T O TYE
F O R W A R D R A T E C O N S T A N T S O F THE Q E A C T I ' 3 N SG I V E N Y4SS DENSITY1
T E M P E R A T U RAENVDO LFER A C T I O N S9 .C F E R E N CEEC J U 4 T I O N (11.11.2).

S U K F O UCTKI SNKEY P I P ~ T , Y ~ ~ O I Y ~ I W ~ R K I W ) R K ~ D WI K O K I PAGE 150

T H IS i J 3 R D U T I YR
EETURNS THE P A R T l A LD E R I V A T I V E S OF T H F
M O L A ?p R O D U C T I 3 NR A T E S CIF T H ES P F C I E SW I T HR E S P E C T T O THE
FORWARD HATE CONSTANTS !IF THE REACTIONS GIVEN PRESSURE,
T E M P E R A T U R E A N 9 M A SFSR A C T I O N SP .E F E G E N CEEO U A T I O N (II.l?.?I.

S U B RC
'lU
K TS IKNYER lKH~,T,Y,KDIM,IWORK,WORK,CWKDKI) PAGE 159
T H I SS U a R G ~ J T I Y ER F T U Q N S T H E P A f i T I P LD E R I V A T I V E S O K THE
Y o L A a PRCIGUCTION R A T E S O F T H E SPXIES WITH R E S P E C T T O THE
F O R W A C C&I A T CE O N S T A N T S OF T H E R E A C T I J N SG I V E NM A S SD E N S I T Y ,
T E Y P E R A r U 6 . EA N DY A S SC Q A C T I 3 N S R
. E F E R Z N C Ec Q 0 A T I O N I I I .11.2 I.

16. D E R I V A T I V F S OF E O U A T I CCNSFT A T E .

S UCPKRDOPUDTCI N E I P H O ~ T ~ C ~ I W O R K ~ W ~ ~ K ~ D F D C l P A G E 112
T H I SS U R R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E ClC T H E
P R E S S U R EW I T HR F S P E C T T C T H EM O L A RC O K E N T Q A T I O N S
G I V E NT H E 'AASS D E N S I T YT, E M P E R A T U R AE NM 0 OLAC RONCEYTRATIONSv
REFERENCEQUATION (11.7.15).

80
 S UCBKRDOPUDTXI N E IRH~,T~X,IWO~K,WORKIDPDXI P A G E 113
T H I S U S A O U T I Y EP E T U R N S THE P A R T I A O L E R I V A T I V E SO TF H E
P R E S S U R E WITH R E S i ' E CTTO M O L E F P A C T I O N SG I V E NM A S SD E N S I T Y ,

. T E M P E R A T U R E AND ' 4 3 LFER A C T I O N SR .E F E R E N CEEQ U A T I C ' I ;

S UCBKRDOFUDTYI N E (RHO.TIY,I~~RK,W~P.KIDPDY)
(ii.7.14).

P A G E 1:3
T H I S U a R O U T I N EP E T U R N ST H EP A R T I A D
L E R I V A T I V E SO FP Q E S S U F E
W I T PQ E S P E C T O THE M A S S CQACTIUNS GIVEY THE YASS DENSITY,
T E M P E R A T U RAENMD A SFSR A C T I O N SR.E F E R E N CEEO U 4 T I O N (11.7.131.

S U CB KF Di j PU TT CI N E (RHDvT,C~IWOGY,WORK,DPDT) PAGE i l+
T H I S S U B R O C T I N ER E T U F . N ST H E. P A G T I h LD C Q I V A T I V E O F T H EP K E S S U R E
M I T H P E S P E C T OT E M P E R A T U R EG I V E NT H EY A S SD E N S I T YT, E Y P E R A T U K E
A NMD O L ACRO N C E N T 3 L T I O Y SF .E F E R E N CEEO U A T I O N (11.7.121.

S UCCKSDOPUTTXI N E I~H~ITIX~IWORK,WDRKIDPDT) PAGE 114

T H I S U 6 R O U T I N ER E T U P N ST H EP A R T I A LD E R I V 4 T I V F : 'If THE P E S S U Q F
~

WITH RESPECTO TLMPEsATURE GIVEN THE YASS D E Y S I T Y , TEYPE2ATIJGC

A N DM O L EF R P C TI O N SK. E F E P . E N CEi O U A ' I C N ( 1 I .7.11 1

~
S UCEKGDOPUTTYI I J E (QH@,T,Y,IUOKK,WORK,DPDT) DACE 115
S U B A O U T I N ER E T I J R N ST H EP A R T I A D
L ERIVATIVE I FT H E PRESSUP.
WITH QESPECT TCI T E . Y P E R 4 T U R E GIVEN THE
YASSC f N S I T YT, E U P E F A T ' J k E
AND M I S S F R A C T I O N S . FEFCRENCE E O U A T I 9 9 (11.7.191

S U B R O U T I NCE K D F D C (P,T,C~IWOPK,WCPK,3PHODC) P A G E 115

T H I SS U B R O U T 1NE R E T U P h S T r i E P A R T I P LD E QI V A T I V F S CF T H EM A S S
D E N S I T YW I T HR E S P E C TT OT H EV O L A RC C N C E N T P b T I O Y SG I V V THE
P R E S S U Q E : 1 T E M P E R A T I J RAEN M D O L A CR D ' I C E t I T P A T I C I N ~k~E C E R i N C E
EOIJATION ( 1 1 -7.91.

S UC9KFDORUDTXI N E IP,T~X~IWORK~WORK,DRPODX) CAGE 115

T H I S S U S R O ? I T l h (RE E T U Q N S TC(E P A R T I A LD E R I V A T I V E S O F THC ' ( A S S
D E N S l T YW I T HP C S P E C T CT H EV O L EC Q . A C T I S k SG l V E NT H EP p E T S U ? F v
TEHPERATUCE AND YOLE F R A C T I O N SR. E F E R E N C E SOUAT ION ( I 1 . 7 . 8 ) .

S I JCRKKDO* D
UYTINE I~~T,Y,IWO~KIWORK,ORHCDYI PIG? i15
T H I S U B R 3 U T i N EQ E T U F N ST H EP A Q T I A C
L EFIVATIVFS '36 T H M
EASS
D N S I T YW I T Hk E S P F C T OM I S SF R A C T I O N SG I V E NP R E S S U Z E v
TEYPER4TURE AND '4ASS F P A C T I O N SG. E F E P E N C EFOUATIUN II1 .7.7).

S UCBKRDORUTTCI N E ~P,T~C~IUCFK~U~RK~DfHODTI P 4 C E 117

T H I S U B Q O U T I N ES: E T U R N S T H E P A S T I A LD E R I V A T I V E OF THE M A 5 5
D Z N S I T Y WITH K E S D E C T T C T E M P E k A T U K E GIVEN PQE'jSURE,
T F f 4 P E R A T U RAEVMDO L LCRl N C E V T F . A T I 3 N
Q .F c E G i N CEE3 U A 7 1 C ' 4
(11.7.61.

S UCPKRDORUTTXI Y E (P,TIX1lUOPKIWORK,~~.H@~Tl P I C E 117

THISU9Q.OUTINE PETURNS THE P A S T I ADL ZRIVATIVE 9 6 T HV
EA S 5
D E N S I T Y W I T H S E ' P E C T T I T E M P E P A T U k EG I V E NP I ? E S S U c E ,
T E Y P E K A T U dAENMDO LFER A C T I O N S? E
. F E D E N CEEO U A T I O N
111.7.5)

S U E F O U T I N EC K D K T Y (P,',Y.IWOQK,WJRY,C~HOOT) P A G 1t 1 9
THlC SURFOUTINR EETUFNS T W c P A Q T I A LD R l V A T I V O F T H' 4
EA S S
D i Y S I T Y W I T H P E S D E C T T C T E Y P E K A T U Q ES I V E NT H EP R E S S U R C t
T E M P E R A T U R4ENUDA CFSk 4 C T I O t l SP .E F E R E V CEEO I J A T I O Y (11.7.41

S 'CJ Ka O
iiO
UUPC TINE ( C t IWORK~W~~?KIOURDC) PAGF 123
THISUSRJUTINE FETURYS THE P h Q T I A CL E ? I V A T I V E S
gF THE
M E A LN. 1 I ) L E C d L A W
D E I G HW' I T FH F S P E C TT 'T3 H YE O L A Q
C O ! i C E N T Q b T f O NGSI V E N Tt'E M 7 L 4 R C O N C E N T R A T I O , V SP .t F E R E N C Z
E O I J A T I O (N1 1 . 7 . 3 ) .

I W O R K I W( ~XS?,DU
.CKABKIGRD
32O
U
WUBBX
TDI XV IE !23
T H I S U S R O U T I N ER C T U P N ST H EP A Q T 1 4 iLI E 9 I V A T I V E LIE THE
M E A NM O L E C U L A RW E I G H TW I T HP F S P E C T7 3T H EN I L EF E A i T I O N S
G I V F Y THE H O LFER A C T I O N SF ., E c E K E N CEEO U A T I O N (11.7.').

81
 17. W O L E - M A SCSC N V F R S I UDNE R I V A T I V E S .

S U B k O UC TKI3NCEX E (R~fl~T,X,KDI~~IW~RK,WORK1CCKDX~l P A G E 108

THISUSROUTINE RETURNS THE P A R T I ADL ESIVATIVES OF THE: MC)LAC
C U Y C E N T P A T I O N SW I T H9 F S P E C T OT H EM U L F P A C T I O N SG I V E NT H E
P A SDSE N S I T YT ,E M P E R A T U RAENMDO LFEL A C T I C Y SR .F F E P E N C F
E O U A T I O N I I I .6.6 I .

SUSROCUKDT ICNYEP (PIT~YIK~I~.IWO~~K,W~FK,DCKOYNI P A G E 109

T H I S S U B R O U T I N ER E T U R N ST H EP A R T I A D L ESIVATIVES O f THM E ULA?
C O N C F N T G A T I O N SW I T LRI t S D E CTl OT H EM 4 S SF R A C T I O V CG I V E Nr t i E
F R E S S U R ET ,E Y P E F A T U @ E A N D M A S S F K A C T I O N SR .E F E K E P J CEEO U A T I i ? U
(II.3.3).

S U 8 k O UCTKI DI JCEY r i ~~.hO,T,Y,K~lM,IWCPK,W~~K,DCti~YN~ P A G E 113

Tti1SU3ROUTINE SETUSNS THE P A R T l AD
L EQIVATIVES O TF H E
MOLAR
Cb:;CfNTRAT13P1W S ITH L E S P E CT OTHM E A S FS P . A C T l ( J N G
S IVEN
PASS DENSITY T ,L - r q P E F A T U KAENYDA SFSR A C T I O N Sr i .E F E h E N C E
CL'IJATIOY ( i l . H . 4 1 .

S U S F I 3 T I N E CK3XDY ( Y I K D I ~ . I W ~ R K I W O P . K ~ D X K D Y N ) PAGE 129

'111 i SUYS3tJT I t J C R E T l J l N S T!iE P A R T I A LD E 9 1 V A T I V E S 9 F THE MOL5
F H A C T I O " 4 S W I T H k E S P 5 C T Tc7 T H EMASS FhACTI@'<-C GIVEN THF MASS
FRACTIONS. kEFEfiENCE EOUATION ( 1 1 . 6 . 2 1 .

S UCRkRDUCUI 'TXI N E (",T,X,IW09ti,WORK,OCDPTXl PAGE 104

T H I 'S: U H R O U T I N ER E T U R t d ST H EP A R T I A LO E RVl A T I V E S OF T H E M O L A R
C O N C E h l R A T I O N SW I T HR E S P E C T 10 P R E S S U R G
F IVEK
PRESSLIREv
T E n P i h A T U RAEVYOO LFER A C T I O N S2 .E F E R F N CEEQ U A T I O N (II.B.??).

S UI W
t 3O
(RCPR
~K, lKO
U, ,YTC
W,IPC
NYJER K , D C D P T Y ) PAGE 104
T H I S U 9 R O U T ! N ER E T U R N ST t i EI ' A C T I A 3L E R I V A T I V F S OF T H M
EflLAR
C ' J N C E k T K A T I C N SW I T tRi E S P E C T TU P R E S S U R C GIVEN PRESSIJRE,
T E Y P F t i A T I J GAEN D Y A S S F R A C T I U N CR.E F E R E N CEEQ U C T I O N (II.d.!2).

S I J B ~CUKl JDTCI Y1 X1 5 (9HU.T,X~lw3RK,WORK,DCDnTX) P A G F 105

T H I S U f i K 0 1 J T 1 , Y EG E T U R N ST H EP A G l I A LD E R I V A l I V E SO FT H EM O L A Y
Ci2KCENT;ATIONS WI"H 2 E S O E C T TO Y A S S D E N S I T YG I V E NY A S S
D E V S I T YT .F ' 4 P E P A T U S E ANI) P O LFER A C T I O N S R .E F E R E N CEEO U A T I I l F I
(11.3.111.

82
 S UCBKRDOCUTTXI N E ( P , T I X ~ I W ~ ~ K I W ~ R K ~ D C @ T P X ~ P4GE 105
T H I S U B R O U T I N ER E T U Q N ST H EP A C T I A D L ERIVATIVES '?pT P PE r ) L A R
CQNCENTRATIONS W I T H R E S P E C T T O T E Y P E R A T U F E GIVE THE P k E s S u q F ,
T E , Y P E R A T U R EA N DM 3 L EF R A C T I O N SR. E F E R E N C E
FOUAT I"'4 ( 1 1 -8.31

S U CB KR DOCUTTYI N E (P,T,Y,IWORK,Wg9K,nCOTPYt P A G E i05

THISUBROIJTIIJE RETURNS THEP A R T I 4O L EGIVATIVES r)F T H E
MOL49
C O N C E N T R A T I g N S W I T H P . E S P E C T O' I F M P E Q ~ T U P EG I V E kT! H E
P R E S S U R ET, E " P E F \ A T U F P
ENC
Y A S FS R A C T I O N S . P.EFEP f W C C E O U 4 T I O W
(11.8.71.

19. C E R I V A T I V E S OF TH! T H E R Y C D Y N A Y IPCR P P E R T I E S (MASS UYITSI.

SUBR
CIO
KND
UEAT M S ( T v I W r W0 9rD)KRA KOvT Y C 1 P4GF !32
THISUSROUTINE RETUliNS THE P A R T I AD L ERIVATIVES C'F T H E
STANDARD STATH EELMtlOLTZ C ? E F E N E R G I E S I N M A S SU N I T S WITY
R E S P E CTTTOt Y P E q A T U R R. E F E P E N C ZEO U A T I O N ( I 1.9.1'-1.

( T , I W COSKRU
DKBC, W
RP W
SO R
T IKN, E
@CDTMS1 P5;E ?O?
THISURKOUTIYR E C ' U K N TS H FE A P . T l A O
LERIVAT!VES C'F- T H E
S P E C I F I CH E 4 T SA TC C N S T A N TP R C S S U R E I N ' 4 4 5 5U N I T SW I T H
2 E S P C C T T O T E Y P E R A T U F EP. E F E f i E N C EE O U A T I G Y ( 1 I . O . f).

( T . I WSCOUKSF3KFC,O
V~ U
S3 PR
T PIKNG, 0E?C V T Y S 1 117
T H I SS U 9 R O U T I I J Ek E T U F N ST H EP A R TI A LD E R 1V A T I V E S CF THE
S P E C I F I CH E A T SA TC ? r \ S T A Y TV ' I L I J M E I N U A S ? U Y I T SW I T Hk E S p E C C T
TTOE M P E R A T U F KE E. F E P E N CEEO U A T I O W (II.Q.11).

( T , I WCS3KUPO
BK G
Rt W
O
M nU
SE
0T4KI G
N, OE G O T . Y S I 111
THIS SUSROUTIYE RETUFWSTHE
P A R T I AO
L FPIVATIVES nF T r ES T 4 Y G C 5 3
S T A T E G l a b S E I J E P G I E S I N M A SUSW I I T S WI'TH O E S P E C T 13 T E M P E R A T U R E .
R E F E f i E N C EE Q U A T I O W (11.3.131.

( T , I USC~UKKB3K7H,0VWUS~TSI NK EI D H D T ~ ' 4 S l DAC.' 1'2

T H I SS U 3 Q O U T l ~ l ZG E T U R W ST H EP A P T I L L D E K I V A T 1V E S CF T H E
E N T H A L P I E S I N Y A S SU V I T SY I T PP E S P E C TT OT E Y P E F A T U S E .
R i F f i l E N C EE O U A ' I C N ( i 1.9. 9 ) .

( T , I USCf UlK?EDKRS, O
W
M UO
SPTh4IKG
N. C
E~ S D T Y S I IZQ
T H I S U ! 3 R O U T l N PF C T U R N TS H PE b Q T l A DL E ? I V A T ! V F S 3c T I (
STANDAFD STATE CNT?3PICS I N P A S S U N I T SW I T HR E S P F C T O
T E M P E F A T U k EF. I E F Y r l E N C EE Q U A T I O N ( 1 I .9.1 3 ) .

S UCBKROOUUMTSI N E ( T , I U ~ ~ ~ . r W O K K I PD4UGDcT Y S I 1?7

T H I S U B i O U T I YRi E T U R N S T H E P 4 R T 1 4 LD E R I V A T I V E 5 2F T H F
I N T t P N L LE W E P G I E S I N P h S S UhiITW F ITHPESPECTD TEMPERATUFE.
R E F F A E N C EE O U P T I C U I 11.9.12).

CSKUOPAQMOi U T I N ! : ( T ~ I W O ~ K ~ W I F K ~ O P 4A G~ T5 ~ L I 13!
T t i lS U R " ' 3 I J T I NR
EETURNS T d EP d Q T I A LD f ~ l V A T l V ~ 5 3' T H E
H F L H H O L T L F L E F F Y E Q G I F S I f 4 Y f l L 4 El J N l T SW I T HR E 5 ; ' ' L T 73
RESPECT TO TE'4PEPATUPE. k E F E F c E N C EE O U 4 T I O N ( 1 I .'-1.71.

( T , I WC
SCU
KRC
RKIPC
,O
WP: ~L. TRIKN, EC C P T Y L I FhGE 123
T H I SS U P P O U T I F I FR C T U Q N S THC P A q T I A LD F Q V
I A T 1V E C 3F THE
S P E C I F I CH E A T SA TC r N S T A Y TP K E S S U Q E I N M O L 4 4U W l T SW I T H
R E S P E C T OT E M P E R 4 T U K ED. E F E R E N C EF J l J 4 TI O N ( 11.9.1 I .

S U B R O U T(I TNtEI WCOKRDKC, U

V LC FPcI KC rEO C V T Y L I 107
T I 1 1 5S U P R O U T I f 4 EQ F T U F N ST H EP A C TI A LD t R l V 4 T I V F S ?c THE
S P E C I F I CH f h T SA TC C N S T A N TV O L U M E I N Y r l L 4 DU N I T S WITH R E S P E C T
T O T E Y P E R A T U h ck.E F E 9 E N C E O U L T I O N ( 1 1.9.41.

83
 ( T , I WCSOKURDBKGh, W
O
MULOPTRAIKN
GIE~ G D T M L I 113
T H I S S U S R O U T I N ER E T U R V ST H EP A R T I A LD E R I V A T I V E S O F T H EG I B B S
S T A T EG l R B SF R E EE N E R G I E S i N MOLAR UNITS WITH P.ESPECT TO
T E M P E R A T U R RE E. F E R E N CEEO U A T I O N (11.3.6).

S U B R OICN
UKE
TD H( M
TL 7 I WORK I WORK ,
OHDTML 1 PAGE 111
T H I SS U R R O U T I N FR E T U R N ST H EP A R T I A LD E R I V A T I V E S Or T H E
E N T H A L P I E S I N Y O L A RU N I T SW I T HR E S P E C T CT E M P E Q A T U K E .
KEFEQENCEOUATION (11.9.21.

( T , T WC
OSKRUDKBSI RWMOO
LURTKI ,NCES D T M L I PAGE l l e
T H I S U B R O U T I N ER E T U P Y S T H E P A R T I A LD E R I V A T I V E SU FT H E
STANDAPO STATENTROPIES I N M O L A PU N I T S WITH R E S P E C T 1 3
T E i F E R 4 T U hREE. F E R E N C
FOEUATION lll.7.31.

I W O R KSp(UTHRvCORKRO3KU~M
TDILUNDE T M L 1 ObG5 122
THISUBROlJTINC QETURNS THEP A R T I AD
L ERIVATIVES OF THE
I N T E R N A LE N E h G l E S I N M C L A RU N I T SW I T HR E 5 P E C T T;3 TEYPEPATlJ?t.
Q E F t R E N CEt O C A T I C Y (II.Q.5).

21. DERIVATIVEO
SF THE C H E Y I C APLR C D U C T I O RU A T E S .

S UCBKRDOT JCT I N E ( T , C t I W i l R K , W O R PK C~ G
DHEDTC) 117
THISUBROUTINE RETURNS THC P A P . T I A C L ERIVATIVES O f T H EH U L A 2
P R O @ U C T l f l N 2 . A T E C OF T H E S P E C I E S W I T H R F S P E C T T OT E M P E R A T U R E
G I V ETNHTEE C P E F A T U R E A V O H O L ACPO N C E N T R A T I O N SF .E F E R E Y C C
FOUATIOY (11.19.1).

S U P R O t J T 1hlE C K D T X P 1 IPW. TI -,XQvK I W ~ R K , D WPDATGPEX ) ?20

T H T S S U S F O U T I N E R E r T U P Y ST H EP A R T I A L D E R 1 V A T I V E S C F THE Y C L b c ,
P 8 3 P U C T I O Yh A T E S O F T H ES P E C I E SW I T hR E S P E C T 31 E M P E R A T U F . E
G I V ETNHPER E S S U OAEN D Yr!LE F R A C T I O N SK.E F E R L N CEEO U A T I O N
(11.13.?!.

S U SCRKfDl UT TX IRN f (RH?.T,X,IHORK,h@~K,DWDTRX1 P A C E 120

T H I S S U R l t f l U T I NR
ECTURNS THE P A R T I A LD E R I V A T I V E S 9 F T H C MCJLhF
PRODUCTIOY ~ A T E SOF T H E SPECIES WITH R E S P E C T T O T E C P E R A T U R L
G I V E Y T H E Y A S S D E N S I T YT, E M P E R A T U R AE N M
D O L FE R A C T I O N S .
RErERENCEOUATICN (11.10.11.

S U ~CRKCOI UT Yi I Pt l E (PIT,Y,IWflQKIWORK,DWOTPYl PhGE 121

TtiIS SUR:~UUTINR EcTUQNS TtlE P A R T I A LDERIVATIVES 9t: T H E FzCJLAQ
PROrJlJCTIflN P A T E S I ) FT H E S P E C I E S W t T HR E S P E C T iTl t Y P E P A T U R E
G I V E NT H EP R E S S U R ET, E P P E R A T U P EA N D M d S FS i t A C T IONS.
R E F E R E N C EF O U 4 T l O N ( I 1.10.1 1 .

S U PCQKQOUTTYI RNE (RH~~TIY,IWOPKIW@PXIDWDTRYI P4GE !il

TltIS SUBROUTIYE RETURNS THEP A R T I AD L ERIVATIVES OF T H E MOL4.7
PRJDclCTIOY RATES O TF H ESPECIES W I T 1 K4 E S P E C T O
TEMPEKATUGF
G I V E TV H M
E ASD
S E N S I T YT, E M P E R A T U K A END M A S FS R A C T I O N S .
R E F E Q E N C EE O U A T I O N ( I I .10.1).

SCUK iDPWn UCT I N F (T,C~KDIM~IWOKK~WORK~DWDCTl P A C 124

T H I S U S R U U T I I I ER E T U 9 N ST H EP A Q T I A D L ERIVATIVES OF T H E M r l L A 9
P F 0 0 1 1 C T l O NL A T E 5O FT H ES P E C I E SW I T HR E S P E C T TO MULAR
C O N C E N T P A T I O NG S I V E TYH TEE M P E R A T U l AE N M
D O L AC
RC Y C E Y T Q A T I I - J N S .
R E F E R E N CE O U A T I C Y 111.13.251.

S UCBKGSOWUPTXI N F (PIT~X~IWORK~WORK~DWDPTX) P L G E !25

T H I S U R k O U T l N ER E T U P N S THE P A R T I A LD E X I V A T I V F SO F THE M O L 4 2
PRODUCTION RATES OF T H E S P E C I E S W I T H R E S P E C T OP K E S S U R E
GIVE4 T H PE R E S S U R ET, E M P E R A T U R AE N 0 MOLE F h A C T I O Y S .
R E F E R E N C E O U A T I C (N1 1 . 1 9 . 3 2 1 .

S VCBKRDI 1WUPTYI N E (P,T,Y,IWORK,H~RKIDWDPTYI P4GE 125

T H I S L ! R Q O U T I Y ER E T U R N ST H EP A R T I A D L ERIVATIVES OF T H EM O L 4 4
P R O D U C T I O NR A T E S CJF T H ES P E C I E SW I T HR E S P E C T TO PQFSSURE
G I V E TN H D
E Q E S S U R ET. E t P E f i A T U R AE N P
D A S FS R A C T I O N S .
R C F E P . E Y CEEO U A T I O N (11.10.321.

84
S U BCRKODUWTRI NX E (RHO~T~X~IUOFKrWURK,D~DRTX) OAGE 126
THISUBROUTINE RETURNS THE P A R T I ADL ERIVATIVES O TF H E
MOLAR
P R O D U C T I O NG A T E S O F T H ES P E C I E SW I T HR E S P E C T 13 T H EM A S 5
DENSITG Y IVEN THME ASD S E N S I T YT, E M P E R A T U R A
ENDP@LE
F R A C T I O N RS E. F E R E N CEEO U A T 1 3 N (11.10.38).

S U BCRKODUWTRI NY E (RH3~T~Y,IUORK,WORK,DUDRTY) 1 2 6P & G

T H I S U B Q O U T I N ER E T U R N ST H EP A R T I A D L FR!VATIVES CIF THC Y 3 C A 9
P R C I D U C T I O NR A T E Sn FT H ES P E C I E S W I T H R E S P E C T T U T HM
EASS
D E N SI T YG i V E NT H EM A S SD E N S I T YT, E M P E R A T U R EA N DP A S S
F R A C T I O F J SR. E C E R E N C EE O U A T I O N ( 1 l.lO.3eI.

S U B RCO KUOT W
I NXEP (P.T.X~KDIM~IWOPK~JORK1DWDXDf) PAGE 1 2 7
T H I S U B R O U T I N ER E T U R N ST H EP A R T I C 9L E G I V b . T I V E S OF T H E MOLAS
PRODUCTION R A T E JSTF H S
EDECI:W S ITH L E S P E L : T O :.(OLE F k A C T I O k S
G I V ETNHPEQ E S S U R ET .E M P E R A T U RAEN D MOLE F R A C T I C J t d S
F E. F E R E V C E
E O U A T I O N (11.13.19).

S U B F OCUKTDI NWEX R (RHO,T~X~KOIM,IWORKIW~~K~D~DX~.T) P A C F 1'7

T H I 5 S U S R O U T I N E R E T U S N S T H EP A G T I A LD E R I V A T VI F C OF T H E
,YCCA9
P R O D U C T I O NR A T E SO FT H ES P E C I E SW I T HR E S P E C T O POLE FCCCTIOYS
G I V E NT H EM A S SD E N S I T Y T+ C Y P E R A T U R EA N D POLE FRACTICTVS.
XEFERENCEOUATION ~II.l.CJ.191.

S U B Q O U T I NCE K O W Y P (P.T~Y~KDIM~IWOGKIWORK,DWDYPTI P h C i !20

T H I S U B Q O U T I V ER E T U R N ST H EP A R T I A D L E R I V A T I V E SO F THE n O L A R
P K O D U C T I 0 4 ; R A T E S S TF H E SPECIES WITH RESPECTO THE MASS
F h A C T l C l N SG I V E NT H EP K F i S U R ET, E H P E F A T U G EA N D MASS FRACTION.
h E F E H E N CE O U A T I C N ( i i 10.13).

. 5 L J B RCOKUOT W
I YYf R ~ R H ~ ~ T ~ Y ~ K ~ l % r I W O R K , W 0 4 K I O V D Y s T ) PAGE 1 2 9
THISUBROUTINQ EETUFNS in: P C R T I A C
DERIVATIVES OF THE M O L A Q
PRr)DUCTION RATCS 9 s - T H E S " S C I E C W I T H R E S P E C T OT H EY A 5 S
F S & C T I O N SG I V E Y Tl15
MASS $?EhSITY, TEYPEQATUKA END MASS
F R A C T I l l Y 5R.E C E G C N CEEQ U A T I O N ( 11.10.131.

05/86
 VI
. A l p h a b e t i c a Ll i s t i n go ft n e Gas-Phase S u b r o u t i n e
L i b r a r y w i t h D e t a i 1e d I n s t r u c t i o n s

Each o f t h e Gas-Phase L i b r a r y s u b r o u t i n e s i s d e s c r i b e d i n t h i s c h a p t e r ,
t o g e t h e rw i t h a d e t a i l e dd e s c r i p t i o no ft h ep a r a m e t e r si nt h ec a l l 1 is t . For
a l la r r a y s ,i n f o r m a t i o ni sg i v e n o nt h er e q u i r e dd i m e n s . i o n i n gi nt h ec a l l i n g
program.For all v a r i a b l e sh a v i n gu n i t s ,t h ec g su n i t sa r es t a t e d .I n many
cases, a r e f e r e n c e t o t h e m o s t a p p l i c a b l e e q u a t i o n i n C h a p t e r II i s a1 so
given.

S U B R O U T I N EC K A B E( I W O R K , W O R K , R A , R B , R E )

T H I S U B R O U T I N ER E T U R N ST H EA R R H E N I U SC O E F F I C I E N T SF O R
T H ER E A C T I O N SR. E F E R E N C E Q U A T I O N (11.5.51.

I N PUT
i UORK - ARRAO Y IFN T E G E RINTERNAL k O R I ' S P A C ET. H E IWOHK A H R A W
I SI N I T I A L I Z E O OY T H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K ( * ) A TL E A S TL E N I W K S. E EC K I N I T FOR
D E T A I L SO NT H ER E P U I R E DL E N \ * * T H OF I W O H K .
WORK - A R R A Y OF R E AILN T E R N A L WORK S P A C ET .HWE O RAKR R A Y IS
l Y I T I A L I Z E 0 B YT H EC A L LT OS U B R I U T I N EC K I N I T .
D I M E N S I G NW O R K ( * A) TL E A S TL E N W KS. E EC K I N I T FOR
D E T A I L SO NT H ER E Q L ' I R E DL E N G T HO F WORK.

OUTPUT
RA - A R R A YC FP R E - E X P O N E N T I A C
L O N S T A N T SF O RT H E 11
REACTIONS.
C G SW I T S - D E P E N D SO NR E A C T I O N .
D I M E N S I O N R A ( * l A LT E A S T 11.
RB - ARRAY O F TEMPERATURD E E P E N D E N C E X P O N E N T FS O R
THE I1
REACTIONS.
C G SU N I T S - NONE.
D I M E N S I O N R e ( * ) ALTE A S T 11.
RE - A R R A Y O F A C T I V A T I O NE N E R G I E SF O RT H E1 R
PREFERRED UNITS - 1 EACTIONS.
C A L I M O L EU. N I T S
ON R E M U SBTE
C O M P A T I G L EW I T HT H EU N I T SG I V E NF O RR U C .
O I M E N S I O N R E ( * ) A LT E A S T 11.

CKABML C KCAKBCAM
KCBLA.MKBLAMBLH L C K ABHL
.....................................
***r***************3*****
*************
SUBROUTINE
C K A B M (LT 1 X , I W O R K , W O R K , A B M L I

T H I SS U B R O U T I N ER E T U R N ST H EM O L A RW E I G H T E DM E A N
S T A N D A R DS T A T EH E L M H O L T ZF R E E N E R G Y f l F T H EM I X T U R EI NM O L A R
U N I T SR. E F E R E N C E Q U A T I O N (11-4.32)

INPUT
T - TEMPERATURE.
C G SU s l I T S - K
X - M OFLREA C T I O N S OF TSKHPKEE C I E S .
CGS U N I T S - NONE.
O I M E N S I O NX ( * A) TL E A S TK K .
IWORK - A R R AOYIFN T E G E IRN T E R N AW L O RSKP A C ET.HIEW O RAKR R A Y
IS I N I T I A L I Z E D B YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K ( * ) A TL E A S TL E N I W K S. E EC K I N I T FOR
OF I W O R K .
WORK - D E T A I L SO NT H ER E C l U I R E OL E N G T H
A R R A Y OF R E AI LN T E R N A L W O RSKP A CTEH.WEO RAKR R A Y
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
IS

87
 D I M E a ' i S I O N HCl?.K(*) ALTE A SLTE N W K . S E EC K I N I TF O R
D E T A I L S ON T H ER E O U I R E OL E t l G T HO F WORK.

OUTPiJT
ABML - !4OCCR W E I G H T EMDE ASNT A N D A RSDT A THEE L M H O L TFZR E E
ENERGY I V MOLAR UNITS.
C GU
Sh(II'S -
ERGS/MOLE.

R
SAH BS M S C K C KC
AKBA
MDSA
MBSM S CK
*****+u******************************
r*~**+************+*****~
I************

SUBROUT I N E C K A B M S ( T1Y t I W O R K t WORK 9 A B M S I

T H I SS U B R O U T I N ER E T U R N ST H EM A S SW E I G H T E DM E A N
STAhOARO STATH E E L M H O L T FZ R E E N E R G Y 0 6 T H EH I X T U P E I N MASS
U N I T RS E. F E R E N CEEO U A T I O1 N1 1 . 4 . 3 3 1 -

IN PU'I
T - 7 EMPERATURE.

Y - ARRO
CGS U V I T S
M
A YFA FS R
SACTION O
TSK
-
tSFi P
K
KF E C I E S .
CCS UXITS - NONE.
O I M E N S l O NY ( * A) TL E A S TK K .
IWOPK - A R R AOYI FN T F G EIRN T E R N AWL O RSKP A C E . T H E I W O RAKF Q A Y
IS I N I T I A L I Z E 2 B YT H EC A L TL OS U B R O U T l N EC K ! N I T .
GINENSION I W U R : ; l *Al LT E A S LT E N I W KS. E C
E K I N I FT O R
D E T A I L SO N TF'E R E O U I R E O LENGTH O IFW O R K .
WORK - A R R A Y OF R E AI LN T E R N A L W O RSKP A CTEHW
. EO RAKR R A Y I S
I N I T I ~ I L I L E O B Y TI+ C A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( *A) TL E A S T LENW::. S E EC K I N I TF O R
D E T A I L S JN T H ER E O U I R E DL E N G T HO F WORK.

O U T PUT
ARMS - M A S S ! 4 E I G t i T E D M E ASNT A N D A RSDT A THEE L M H O L 7FZR E E
E N E R G Y I N Y A S SU N I T S L
CGS U N I T S -
ERGS/GM.

L CKAMC CK4ML CKACL

* + + * + 4 9 + * + 2 4 t * * + L C + e a * * ~ ~ * * + * * * 8 * * * * t
+****+++*+++*************
+*********4**

SUHROUTlNE
C K A M ILTI ,W O R K , W O R K I A M L I

T H I SS U R R O l J T I N EQ E T U R N ST H ES T A N D P . R D 5 : A T EH E L M H O L T ZF R E E
E N E R G I E S I r J M O L AU R N I T SR. E F E R E N C E O U A T I U N (11.4.121.

INPUT
T - TEMFERATURE.
C G SU N I T S - K
IWOPK - A R R A Y OF I N T E G E IRN T E R N A L WORK S P A C ET .HIEb O RAKR R A Y
I S : N Z T I A L I Z E 3 B TY Y CE A LTL OS U B h O U T I N CE K , : J I T .
Q I M E N S I O N I W O R X ( * I A T L E A S TL E N I W KS. E EC K I N I T FOR
D E T A I L S Oh T H ER E O U I R F DL E N G T H OF IWORK.
WORK - A R R AORYFE AI NL T E R N AWLJ RSKP A C TE H
.WEO RAhR P AI S
Y
I N I T I A L I Z E D2 YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( * ) A T L E A S TL E N W KS. L EC K I N I TF O R
D E T A I L SO NT H EA E O U I R E DL E N G T HO F WORA.

OUTPUT
AHL - A R R AOSYFT A N D A RSDT A THEF L M H O L TFZR EEEN E R G I E S IN
MOLAR U N I T FS O R
THKEK SPECIES.
C G SU N I T S - ERGS/MOLE.
D I M E N S I O N A M L ( *AI LT E A S KTK.
 CKAMS CKAMS CKAMS CKAMS
.....................................
.........................
*************
S ' J B R O U T I N EC K A M S( T vI W O R K v W O R K v A M S l
I .
I THISUBRDUTINE RCTURNS T H ES T A N D A R DS T A T E H E L Y H O L TFL R E E
E N E G G I E S I N M A SU
S::ITS. QEFERENCEQUATION (11.4.191.

INPUT
T - TEMPERATURE.
C.GS U N I T S - K
IaOAK - A R R AOYI FN T E G EIRN T E R N A L WORK S P A C E . T H E I W O RIKR R A Y
I S I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I Y E N S I O NI W 3 R K I *AI TL E A S TL E N I W K . S E C K I N I T FOP.
D E T L I L S ON T H EP E Q U I R E DL E N G T HO IFW O R K .
WORK - A R R AOQYFE AI NL T E R N A L WORK S P A CTEH. E WORK A P R A Y I S
I N I T I A L I Z E DB YT H EC A L LT OS U B R O l J T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W K . SEE C K I N I T FOR
O E Y A I L SI NT H EP E O U I R E DL E N G T HO FW O K K .

OUTPUT
AMS - A R R A Y CIF S T A N D A RZDT A THEE L M H O L TF ZR EEEN E P . G I E S 1'4
M A S S U N I T S F O TRH KESK P E C I E S .
CGS U N I T S -
EKGS:GM.
D I M E N S I O N A M S l *AI LT E A S KT K .

C K A CT K A CT KH AMT H M H M C K ACTKHAYCT KHAMT H H

********************IY+****************
.........................
*************
S U B O U T I N EC K A T H H IYDIM~INDIM~IIWORKIUORK~TMID~A~

THISUAPOUTINR
E F T U R Y TS H C
EOEFFICIEYTS O F T H EF I T S FOG THE
THERHODYYAMIPCR O P E R T I E S OF T H SE P E C I E SR. E F E R E N C EE O U A T I O N S
(11.4.11 THROUGH 111.4.81.

I N PUT
NDIM1 - A C T U AFLI R SDT I M f l d S I O ONAFR R A Y O F THERM(lDYNAM1C F I T
C O E F F I C I E N T SN. D ! Y M 1 U S BT E A T L E A S NT C P 2T, H TE O T A L
N U M B E R T;F C O E F F I C I E N T S F OORNTEF M P E R O T t I RREA N G E
NDIH? - A C T U ASLE C O N D D I M E N S I O N OAFR R A Y O F T H E R M O D Y N A M I FC I T
C O E F F I C I E I I T SN. D I M Z M U S T R AELTE A S T 2 S I N C TE H E R AE R E
2 T E H P E Q A T U RREA N G E S .
IUORK - A R R AOYI FN T E G EI RN T E R N AWL O QSKP A C E . THE I l c ' O QAKR R A Y
I S I N I T I 4 L I Z E D BTYHCE A L L T O S U B R O U T I N EC K I Y I T .
D I Y N S I O N I W O Q K ( * l A LT E A S LT E N I W K . S E t C K I N I TF O H
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF IHLIRK.
WORK - A R R A Y O F R E AI FLI T E h N AWLO hSKP A CTEH. E WORK A P 9 A Y I S
INITIALIZED ey T H E C A L L ~n S U B R O ~ J T I N E CKIVIT.
O I M E N S l @ N W O R K ( * ) A LT E A S LT E r J k K . S C E C K I N I FT f l R
D E T A I L S ON T t i E P i U U 1P E DL E N G T H OF W O R K .

OIJTPUT
THIO - A R R AOYCFO M M CTNE M P E R A T U R ED5I V I D I NTGHdEI G H AND
L O WT E M P E R A T U R ET H E R M O D Y N A M I CF I T S Tn T H E
T H E R M O D Y N A M ID CA T A .
I C GUSN I T S - K.
D I M E N S I O NT Y I O ( * A) TL E A S TK K .
A - T H R ED EI Y E N S I D N A RL R AO
FCYIFTO E F F I C I E N TT S
O
HE
THERMOOYNAMIC OAT4 FOR T H EK KS P E C I E S .
T HI EN D I C I E S IN A(NvLvM K )E A N -
N = l r N NR E P R E S E N TP O L Y N O M I A LC O E F F I C I E N T S I N CP/Q
CP/R(KI=A(ltL,Kl
N x NN41 I S FOR TYE F O R M A T I O E
4 A l 2 1 L v K I * T 4 A(3vLtKl'T**t
N N T H A L P I E S1, . E . v
4 ...
H O / P 5: A ( N l 4 + l r L t K I
N = NN+2 IS FOR T H ES T A N D A R DS T A T EF O R M A T I O N
E N T f l R P I E S r I .E. t
SO/R = A I N N ~ Z I L I K )
L 8 1 I 5 F O R T H E LOW T E M P E R A T U R RE A N G E

89
 L = 2 IS FOR
THH
EIGH
TEMPERATURER
SANGE
K I S TSHPEE C I NE SD E X
D I Y E N S I O NA ( N D I M l r N D I M 2 , * 1E X A C T L YN D I M Al N DN D I M 2
F O KT H EF I R S TA N DS E C O N DD I M E N S I O N SA N D AT LEAST
K KF O RT H ET H I R D .

AWT CKAWT CKAWT CKAWT

*******************9*4*4*************
.........................
*************
S U B R O U T I N CE K A W(TI W O R K t W O R K , A W T l

T H I S U E R O U T I N ER E T U R Y ST H EA T O M I CW E I G H T S OF T H E L F M E N T S .
INPUT
1WOF.K - A R R A Y O F I N T E G EIRN T E R N A L WORK S P A C E TH. E IWORK ARRAY
I S I N I T I A L I Z E D BY T H EC A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O N I W D R K ( * ) A LT E A S LT E N I W K . S E E C K I N I TF O R
D E T A 1 I . SO NT Y EP E O U I K E DL E N G T HO FI U O R K .
WORK - A R R AOGYFE AI NL T E R N A L WORK S P A C TEH. E WORK A R R A Y 1 5
I N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( * A) TL E A S TL E N d KS. E EC K I N I T =OR
D E T L I L SC NT H ER E O U I R E DL E N G T HO W
F 0P.K.

ObTPUT
AWT - A q R A Y O F A T O M IWCE I G H TFSOTRH E MH E L E M E N T S .
C G SU N I T S - GM/MDLE.
D I M C - N S I C N A H T ( *A) LT E A S T MM.

CKCCC CKCCC C K C D CC K C D CC K C D C CKCDC

044'*********.*******~************~**
.........................
**********+**
S ' J B R O U T I NCE K C O C 1T~C~lWORK,WORK.CDOTIDDOTl

Tils S U B R O U T I N FR E T U R N ST H FM O L A RC R E A T I O NA N DD E S T R U C T I f l N
R A T E S O F T l fSi P E C I E SG I V E NT H ET E M P E R A T U R EA N D MOLAR
C O N C E N T R A T I O N SR. E F C R E N C EE C U A T I O (N1 1 . 5 . 1 3 1 .

IhtPUT
T - TEMPERATJQE.
C G SU N I T S - K
C - M O LCAORN C E N T R A T I O f 4 S O F T H E Ki( S P E C I E S .
CGS UNITS - Y9LE/CM**3
D I M E V S I O N C ( * ) A LT E A S K TK.
IWORK - A R R A Y n F INTEGER INTERNAL u o P K S P A C E . T H E IWORK ARRAY
IS I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I N E V S I C I NI W O R K ( *A) LT E A S LT E N I W K . S E E C K I N I TF O K
D E T A I L S Cf4 T H ER E O U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AILN T E R N A L WORK S P A C E TH. WE O RAKR R A Y IS
I N I T I A L I Z E DB Y THE CALL T OS U B R O U T I N EC K I N I T .
DIMFNSIOW N r ) P . K : ( *A) LT E A S CT E N W KS. E C
EKlNlT FOR
C E T A I L S ON T H ER E O U I Q E DL E N G T H DF WORK.

OUTPUT
CDOT - A R R A Y O F C H E M I C A LM O L A RC R E A T I O NR A T E SF O RT H EK K
SPECIES.
C G SU N I T S - MOLE/(CH**3*SECJ.
D I H E N S l O N C O O T ( *A) LT E A S KTK.
DDOT - A R R A YO FC H E M I C A LM O L A RD E S T K U C T I O YR A T E S FOR T H E
KK S P E C I E S .
C G SU N I T S - MOLES/ICM**3*SEC).
D I M f N S I O N O D O T ( *AI TL E A S TK K .

90
C . K L D XCPK C D X CP K C D X CP K C D X CP K C D X CP K C D X P
***4*********************************
.........................
*************
S U B R O U T I N EC K C D X P (P~T.X.IUORKIWORK.CDOT.DDOTI

T H I SS U B R O U T I N ER E T U R N ST H EM O L A RC R E A T I @ NA N DD E S T R U C T I O N
R A T E S OF T H E SPECIES GIVEN P R E S S U R ET. E M P E R A T U R EAND
H O L FER A C T I O N SR. E F E R E N C EE Q U A T I O 1N1 1 . 5 . 1 3 1 .

INPUT
P - PRESSURE.
C G SU N I T S - DYNES/CM**2.
T - TEMPERATURE.

X -
C G SU N I T S
M OFLREA C T I O N S
- K
OF TSKHPKEE C I E S .
C G SU N I T S - NONE.
D I M E N S I O NX I * A) TL E A S TK K .
lWORK - A R R A Y O F I N T E G EIRN T E R N AWL O RSKP A C ET .HIEY O RAKh R A Y
I SI N I T I A L I Z E D B YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *Al TL E A S TL E N I W KS. E EC K I N I T cnR
D E T A I L SO NT H EF E P U I R E OL E N G T HO FI W O R K .
WORK - A R R AOY RFE AI N
L TERNAL WORK S P A CTEHW . EO RAKR R A Y IS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N W O R K I * l A LT E A S LT E N W KS. E C EKINIT FOSC
D E T A I L SO NT H ER E O U I R E DL E N G T H OF WORK.

OUTPUT
CDOT - A R R A Y O F C H E M I C AML O L A CR R E A T I O RN A T E S F O R T HKEK
SPECIES.
C G SU N I T S - YCILE/(CM**3*SEC).
D I M E N S I O N C D O T l *Al TL E A S TK K .
DDOT - A R R AOYCFH E M I C AMLO L ADPE S T R U C T I ORYA T EFSOTRH E
K K SPEC I E S .
CGS U N I T S - MOLES/(CM**3*SEC I .
D I M E N S I O N D T j O T ( *A)LTE A S KT K .

C K C D X CS K C O X CR K C D X C
RK C D XC
RK C D XC
RK C D X R
**o*+****o***************************
.........................
*************
C U B R O U T I NCE K C D X R I R H f l ~ T ~ X ~ I W O R K ~ U O R K ~ C O O T ~ D ~ O T l

T H I S U B R O U T I N ER E T U R N S T H E M O L A RC R E A T I O NA N DD E S T R U C T I O N
R A T E SO FT H ES P E C I E SG I V E NT H EM A S SD E N S I T YTt E M P E R A T U R E
AND MOLE F R A C T I 3 N SR. E F E R E N C E O U A T I O N (11.5.131-

INPUT
RHO - M AD SE SN S I T Y .
C G SU N I T S - GM/CM**3.
T - TEMPERATU4E.
C G SU N I T S - K
X - M OFLKEA C T I O N S O F TSKHPKEE C I E S .
CGS U N I T S - NONE.
D I M E N S I O N X ( *AlLTE A S KT K .
IWOFK - A R R A Y OF I N T E G E IRN T E R N A L W O R K S P A C ET .HI EW O RAKR R A Y
IS 1 N I T : A L I Z E DB YT H EC A L LT OS U B R O U T I Y EC K I N I T .
DIMENSION I W Q P K l *Al LT E A S LT E N I W KS. E E
CKINIT FOR
D E T A I L SO NT H ER E O U I R E DL E N G T HO FI H O R K .
WORK - A R R AORYFE AI NL T E R N A L WORK S P A CTEHW . EO RA KR R 4 Y IS
I N I T I A L I L E D6 YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E E
CXINIT FOR
D E T A I L SO NT H ER E O U I P E 9L E N G T HO FW O R K .

OUTPUT
CDOT - A R R A Y O F C H E Y I C AML O L A CR 9 E A T I O RN A T E S FOR T HKEK
SPECIES.
CGS UNITS -
MOLE/(CM**3*SECI.
D I M E N S I O N CDOTl*l A LT E A S KT K .
DDQT - A R R A Y O F C H E M I C AML O L A DR E S T R U C T I O RN I T E FSO TRH E

91
 KS
KPECIES.
C G SU N I T S -
MOLES/(CM**?*SEC).
D I M F N S I O N O D O T ( *A) TL E A T TK K .

C K C D YCPK C D YCPK C D YCPK C D YCPK C D Y P CKCDYP

.....................................
++ft***,+*O+t*k+**++*C**,
***+*********
S U B G O U T I N EC K C D Y P ( P t T t Y tI W O R K t W O R K ~ C D O T t D D O T 1

T H I S S U B K O U T I N ER E T U R N ST H CM O L A RC R E A T I O NA N D E S T R U C T I O N
PATES OF THE SPECIES GIVEN MASS D E I S I T YTt E M P E R A T U R E
AND
M A S SF R A C T I O N SR. F F E P E N C E Q U A T I O N ( 1 1.5.13).

1r l PUT
P - PRESSUPE.
C G SU N I T 5 - DYNCS/CM**2.
T - TFMPERATURE.
CCS U N I T S - K
Y - C R R A Y O E PASS F R A C T I O N S O F T H K
SEK
PECIES.
CGS U N I T S - NONE.
D I Y E N S I C NY ( *A) TL E A S TK K .
IWORK - A K P A Y O F I N T E G EIRN T E R N AWL O RSKP A C ET .HI EW O RAKR R A Y ~~~

I S 1 N I T : A L I Z E D AY T H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSION I U O R K ( *A) LT E A S LT E N I W KS. E C
EKINIT FOR
D E T A I L SO NT H ER E O U I R E DL E N G T H O f IWORK.
WORK .- >.RRAY O F F F AILN T E C N d L WORK S P A C E . T H E WORK A F R A Y I S
INITIAL I ~ F CP Y T H E C A L L Tn SUBROUTINE CKINIT.
D I M F N S I O N W O R K . I * ) A LT E A S LT E N W K . S E EC K I N I T FOR
D E T C I L SO NT H ER E O U I R E DL E N G T H OF WORK.

OUTPUT
COOT - A R R A Y O F C P E M I C A LU O L A PC R E A T I O NR A T E S F O TRHKEK
SPECIES.
C G SU N I T S -M@LE/(CM**3*SEC).
D I N F N S I O N C O O T ( *A) LT E A S K
TK.
DDOi - ARRAO YCF H E M I C AM
L OLAR DESTRUCTION R A T E FS O R
THF
KK SPFC 1 5 s .
C G S UNITS -wcLEs/(rr**?*sEcI.
O I M E N S I O N D @ i ! T ( * ) A T L F A S KT K .

CKCDYR C K C D YC P
K CCDKYCRCDKYCRCDKYCRD Y R
.....................................
**+o*********************
+************
S U B R O U T I NCEK C D Y F c (R~O~TtY~IWORKtWOGKtiDOT,DDOT)

THISUBROUTINR E F T U R N TS H M E OLAR CREATJON AND D E S T G U C T I O N

R A T E SO TF H ES P E C l E SG I V E N T I E M A S S D E N S I T YTt E M P E R A T U R E
AND M A S FS f ? A C T I I ? I J SR. E F E P E N C E Q U A T I O N
(11.5.13)

I NPUT
RHO - MASS CENSITY.
C G SI J N I T S - GM/CM**3.
T - TENPEXATUPE.
C G SU N I T S - K
Y - A R R A Y OF M A FS RS A C T I O N S OF T S H
KPK
EE C I E S .
C G SU N I T S - NONE.
O I M E P u S I O E i Y ( * I A TL E A S TK K .
IWORK - A R R A Y OF I N T E G E IRN T E R N A L WORK S P A C ET.HIEK O RAKR R A Y
IS I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K I *AI TL E A S TL E N I W KS. E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W O R K .
WORK - A R R A Y @ f R E AI LN T E R N A L WORK S P A C TEH.WEO RAKR R A Y IS
I N I 7 I A L I Z F DB YT l i EC A L LT OS U B R O U T I N EC K I N I T .
O I M E N S I O NW O R K ( *A) TL E A S TL E N W KS. E EC K I N I T FOR
D E T A I L S ON T H E F E Q ! J I R E D L E N G T H OF WORK.

92
 OUTPUT
COOT - A R R A Y J F C H E M I C A LM O L A RC R E A T I O NR A T E S F Q R T H EK K
SPECIES.
C G S UN I T S -MOLE/( CM**3*SEC I .
O I H E N S I O N C O O T ( *A) LT E A S KT K .
OOOT - A R R A Y O F C H E M I C A LM O L A RD E S T R U C T I O NR L T t S FOR T H E
K KS P E C I E S .
C G SU N I T S -MOLES/(CM**3*SECI.
O I M E N S I O N O D C ) T ( *A)LTE A SKT K .

CKC HRG C CKCKCKCHCHRHRGRGG C K C HRG CKCHRG

.....................................
*t*f******************t+S
*************
S U B R O U T I N EC K C H R G ( IWORK~WORKIKCHARGI

THIS SUBROUTINE
RETURNS
THELECTRQNIC HARGES
O TF H E
SPECIES.

INPUT
IWOHK -' A R R A Y OF I N T E G E IRN T E R N A L WORK S P A C ET .HI EW O RAKR R A Y
I S I N I T I k L i i E D9 YT H EC A L LT OS U 8 R O U T : N EC K I N I T .
OIMNSION I W O R K ( *4) LT E A S LT E N I W KS. E CEKIYIT FOR
D E T A I L SO NT H ER E O U I R E O L E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI N L TEKNAL W O PS KP A CTEHW
. EO RA KR R A Y IS
I N I T I A L I Z E D B TY H C EALL T O S U B R O U T I N EC K I N I T .
OIHENSION W O R K ( *A) LT E A S LT E ; \ ' W KS. E E
CKINIT FOR
O E T A J L SO NT H ER E O U I R E OL E N G T H OF WCIRK.

OUTPUT
KCHARG - A R R A Y O F T H E C H A R G E ; OF T HKSEKP E C I E S . FOR E X A M P L E
K C H A R G ( K I = - I2N D I C A T E S
THATHE K T H5 P E C I E SH A S TWO
EXCESS ELECTRONS.
D I M E N S I O NK C H A R G ( * I AT L E A SKT K .

C K C O MCPK C O MCPK C O YCPK C O MCPK C C M P CKCOMP

*84**+*tC****f**l**t***~*******E*****
.........................
*************
S U B R O U T I N EC K C O M P~ L f N I t i r I H l , I H 2 ~ 1 S A M E I

THISUBROUTINE CCMPARES T W t i H O L L E R I T HS T R I N G S TO
O E T E R H I NItFT H E YA R ET H ES A M E OR N O T .

INPUT
LENIH - L E N G H O F A R R A Y O F H O L L E K I T HC H A R A C T E R S TO BE COYPAP.ED
IH1 - A R R A Y O F A 1 H O L L E R I T HC H A R C C T F R S
O I M E N S I ' J N I H 1 ( * ) A TL E A S TL E N I H
IH2 - A A R A Y O F A 1H O L L E R I T HC H A R C T E R S
D I M E N S I O N I H Z ( * I A LT E A S LT E N I H

OUTPUT
[SAME - F L A G FOR C O M P A R I S O N OF TWO H P L L E R I T H
ARPAYS
ISAME.1 I H 1 I S I D E N T I C A TL O IH2
ISAtlE=O I H 1 I S N O ITD E N T I C A TL O IH2

93
CKCK
OCNK
O
T CNK
O
T CNK
O
T CN O
T NO
T NT C KC
.....................................
.........................
*************
S I J B R O U T I N EC K C O N T ( K p R O P ,I W O R K p W O R K p C I K l

T H I S U B R O I J T I N ER E T U R N ST H EC O N T R I B U T I O N OF T H E I 1 REACTIONS
TOTHE MOLAR PROOUCTICN RATE O F T H E K T HS P E C I E S .

INPUT
ROP - A R R A Y O F R A T E OF P R O G R E SVSA R I A B L E S FOR T H E I 1
9EACTIONS.
CGS UtiITS - MOLES/(CM**3*SECl.
OIiENSION R U P ( *AILTE A S T 11.
IWORK - A R q A Y OF I N T E G E IRN T E R N A L WORV S P A C ET .HI EW O RAKR R A Y
I SI N I T I A L I Z E 0 B Y T H EC A L LT OS U B R O U T I N EC K I N I T .
O I Y E N S I O NI W O R K ( *AI TL E A S L E N I W KS. E EC K I N I T FOR
D E T A I L S ON T H ER E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R AORYFE AI NL T E R N A L WOR SK P A CTEH
W. EO R
AKRRAY IS
I N I T I A L I L E D fly T H EC A L LT OS U O P . O U T I N EC K I N I T .
D I M E N S I O NW O R K ( *A) LT E A S LT E N W KS. E EC K I N I T FC)R
O E T A I L SO NT H ER E O U I R E OL E N G T H OF WORK.

OUTPUT
CIK - A R R A Y C E T HCEO V T R I B U T I O NOS TFH E I 1 R E A C l I O NTSO
T H EH O L A 9P R O D U C T I O NR A T E @F T H E K T HS P E C I E S .
C G SU N I T S - MPLE/(CM**3*SEC)
O I M E N S I C N C I K ( *AI TL E A S T 11.

C KCCKPCCBKPLCCBKPLCCRKPLCSPL BPL B L C KC
.....................................
.........................
*************
S U B R O U T I N CE K C P BILT ~ X , I W O R K v W O P K p C P B M L I

T H I SZ U 3 R O U T I h ER E T U R N 5T P EV O L A RW E I G H T E DM E A NS P E C I F I C
H E A ATCT O N S T A U PT R E S S I I R ER. E F E R E N C E O U A T I O (N1 1 . 4 . 2 0 1 .

INPUT
T - TEMPERATURE.

X - CGS UNITS
M OFLREA C T I O N S
- K
O F TSKHPKEE C I E S .
C G SU N I T S - NONE.
D I M E N S I O NX ( * A) TL E A S TK K .
IWORK - A R R A Y OF I N T E G E IRN T E R N A L W O RSKP A C E
TH . IE
W O KAKR R A Y
I SI N I T I A L I Z E D B YT H EC A L L T O S U B R O U T I N EC K I N I T .
DIMENSION I W O Q K ( *A) LT E A S LT E N I W KS. E E
CKINIT FOR
D E T A I L S CN T H ER E Q U I R E DL E N G T HO FI W O R K .
WORK - A R R AORYFE AI NL T E R N A L WORK S P A CTEH. E W 3 R K h R R AIYS
I N I T I A LI Z E DR YT H EC A L LT OS U B R O U T I N EC K I N I T .
O I H E N S I O NW O R K ( *A) TL E A S TL E N W KS. E EC Y I F I I T FOP
O E T L I L SC NT H ER E O U I R E OL E N G T H OF WORK.

OUTPUT
CPBML - M O L AW
f i E I G H T EM
D E A SN P E C I F I HC E AATCT O N S T A NPT R E S S U R E
I N Y C L A RU N I T S .
C G SU N I T S - ERGS/(HOLE*C).

94
BC
S K C P P CS K C P R CS K C P B C
S K C P BC
SKCPBS
.....................................
.......................
*************
S U B R O U T I N CE K C P B (ST , Y , I W O R K , W O R K , C P B M S I

T H I SS U B R O U T I N ER E T U R N ST Y EM A S SW E I G H T E DM E A NS P E C I F I C
H E A ATCT O N S T A N PT R E S S U R ER. E F E R E N C E Q U A T I O N (11-4.211.

I NPUT
T - TEMPERATURE.
C G SU N I T S - K
Y - A R R A Y O F M A FS R SACTIONS O F T HKS EKP E C I E S .
C G SU N I T S - NONE,
D I H E t i S I O NY ( *Al TL E A S TK K ,
IWORK - A R R AOYI FN T E G EIRN T E R N A L WORK S P A C ET .HI EW 0 4AKR R A Y
IS I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I h I T .
D I M E N S I O NI W O R K ( *AI TL E A S T L E N I W K . S E EC K I N I T FOF.
D E T A I L S3 NT H ER E O U I R E DL E N G T H OK I H O R K .
WORK - A R R A Y OF R E AI NL T E R N A L WOR SK
P A CTEH W. EO R
AK9QAY IS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSION W O h K I *Al LT E A S LT E N W KS. E C
E K I N I FT O R
D E T A I L SO NT H ER E O U l R E DL E N G T H OF W O R K .

OUTPUT
CPBMS - M A SW
S E I G H T EM
D E A SN P E C I F I H
C E AATCT O N S T A NPT R E S S U R E
I N M A S SU N I T S .
C G SU N I T S -ERGS/(GM*KI.

CLKL CP M LC. K C
CCKKCPCPMPMLM C K CPPMHLCL K C
.....................................
..........................
*************
S U B R O U T I NC
E K C P H(LT v I W O R K , W O R K , C P H L I

T H I SS l J b k O U TI N EP E T U R N S THE S P E C I F I C H. E A T SA TC O N S T A V T
P R E S S U R E I N 1 4 0 L A RU N I T S R. E F E R E N C EE Q U A T I O N ( I1 . 4 . 1 I.

INPUT
T - TEYFERATllRE.

- C G SU N I T S - K
IWOkK A R R A Y O F I N T E G E IRN T E R N A L WORK S P A C E TH.IE
W O RAKR R A Y
IS I N I T I A L I Z E D P ' T H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N 1 W r ? K ( * AI TL E A S TL E N I W K S. E EC K l N I T FOR
O E T A I L SC NT H ER E Q C I R E OL E N G T HO FI W O R K .
WORK - A R R AOYRF E AI LN T F f i N A L WORK S P A C ET .t iWE O R4KR R A Y IS
I N I T I A L I Z F DB YT H EC A L LT OS U f l R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E E
CKINIT FOR
D E T A I L SC N i n E R E O U I R E OL E N G T H OF WORK.

OUTPUT
CPML - ARRP.Y OF S P E C I F I CH E A T SA TC O N S T A N TP R E S S U R E I N MOLAR
UN:TS F O TF H KESK P E C I E S .
C G SU N I T S - ERGS/(MOLE*KI.
D I H E N S l C N C P M L ( *AI LT E A S KT K .

C I I C P M SP MCS K C PCMKSCC K CCP KMCSCP KMCSP M S

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

.........................
*************
S U B R O U T I N EC K C P M S( T ~ ! W O R K ~ U O R K ~ C P H S l

T H I S U B R O U T I N ER E T I ' P N S T H ES P E C I F I CH E A T S A TC O N S T A N T
P R E S S U R E I N M 4 S SU N I T S . R E F E R E N C EE Q U A T I O N (11.4.131.

INPUT
T - TEMPERATURE.
CCS U N I T S - K

35
 IWOKK - A R R AOYI FN T E G EIRN T E R N AWL O RSKP A C ET .HIEW O RAKR R A Y
IS I N I T I A L I Z E DB YT H EC A L LT OS U S R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *AI TL E A S TL E N I W KS. E EC K I N I T FOR
O E T A I L SC NT H ER E P U I R E OL E N G T H OF I W O R K .
WORK - A R R AORYFE AI NL T E R N AWLO RSKP A CTEH.WEO RAKR R A Y IS
I N I T I A L I Z E D B TY H C EALL T O S U B P O U T I N EC K I N I T .
D I M E N S I O NW O R K ( *A) LT E A S LT E N W KS. E EC K I N I T FOR
D E T A I L SC NT H ER E O U I R E DL E N G T HO F WORK.

ou T P U T
CPMS - A R ' t L Y CF S P k C I F IHLE A TASCTO N S T A NPTR E S S U R E I N MASS
U N I T S F U R THE K KS P E C I E S .
C G SU N I T S - ERCS/(GM*KI.
D I M E N S I Q N C P M S I *AI LT E A S KT K .

CCKCKCK
CCrPC
K(PO
CPCOR
POP
R0RORK POR C KC
.....................................
.........................
***********<~*
S U B R O U T I N CE K C P O (RT I I U O R K I W O R K I C P O R I

T H I S U B R O U T I N ER E T U R N ST H EN O N D I N E N S I O N A S
LPECIFIC
H E A l S A T C O N S T A NPTR E S S U R EP.E F E R E N CEEO U A T I O N
[I!.f+.Ll OR 1 1 1 . 4 . 6 1 .

INPUT
T - TErlPERATURE.
CGS UNITS - K
IWf'PK - A H H A Y O F I N l t G E IRN T E R N A L WORK S P A C ET .HI EH C RAKR R A Y
IS I f . 1 I T l L L I Z t L , b f T H EC A L TL OS U B R O U T I N EC K I N I T .
D I M E N S I G ~I :W O R K ( *A) L7 E A S LT E N I W KS. E C
E K I N l FT O R
D E T A I L SO NT H ER E O U T R E DL E N G T H OF IWORK.
Sr'JF'* -. A R R A Y i'f K E AI NL T E R N A L WORK S P A CTEHW , EO RAKR R A Y I S
I N I T I A L I Z E D B Y T H EC A L LT OS U B R O U T I N EC K I N I T .
O I M E N S I O N W O R K ( *A) LT E A S LT E N W K . S E E C K I N I T FOR
D E T A I L SO N THE- R E O U I R E DL E N G T HO FW O R K .

OUlPUT
CPOR - A R R A Y O F t I O N U I M E N S 1 O N ASLP E C I F IHCE A TASCTO N S T A N T
P R S S U R FEO TRH KESK P E C I E S .
CCS UNITS - NONE.
UI!-l.(ENSlOlu L P O R ( * I A 1 L E A S KT K .

CK CTC C.KCTC
CKCTCCKCTCCKCTC CKCTC
*****fDu+****************************
*************************
*+***********
S t J 8 R O U T I N E r.&CTC I 1 I C , I W O R K ~ W O R K I C D O T I T A U I

THIS SUHROUIINE RETURNS

THEMULIIR
CREATION RATES AND
C H A R A C T E R I S T I CO E S T R U C I I O N T I M E S O F T H ES P E C I E SG I V E N
THE T E H P L R A I U R EA N DM O L A RC O N C E N T R A TI O N SR. E F E R E N C E
E Q U A T I f I t(' 1i 1 . 5 . 1 6 1 .

!h(PUT
-
~

T ? EHPEGATURE.
CGS U N I T S - K
C - M O LCAOR N C F N T A A T I O N S O F TSKHPKEE C I E S .
C G SU N I T S - MgLE/CM**3
0

D I M E N S I O N C ( * ) A LT E A S KT K .
IHORK - A R R A Y O F I N T E G E IRN T E R N A L WORK S P A C ET.HI W r O RAKR R A Y
I SI N I T I A L 1Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *A) TL E A S TL E N I W KS. E EC K I N I T FOC
OF IWORK.
WORK - D E T A I L SO NT H ER E Q U I R E DL E N C T H
A R R A Y OF R E AI LN T E R N A L
I N I T I A C I Z E DB Y
W O KSKP A CTEH.WEO RAKR R A Y
THE C A L LT OS U B R O U T I N EC K I N I T .
IS
D I M E W S I O N W O R K ( * ) A TL E A S TL E N W KS. E EC K I N I TF O R
O E T b ILS O NT H EP E O U I R E DL E N G T H OF WOEK.

96
 OUTPUT
CDOT - A R R A Y O CF H E M I C A ML O L A C
RREATIOR
NATES FOR T H K
EK
SPECIES.
CGS UNITS - HOLE/lCH**3*SEC).
D I H E N S I O N C D O T ( *A) LT E A S K TK.
TAU - A R R AOCYFH A R A C T E R I S T D
I CE S T R U C T I OTNI M EFSO R THE
KKSPECIES.
C G SU N I T S - SEC.
D I M E N S I O N T A U ( *A) LT E A S KT K .

C K C TX CKCTCKCTX C
X KCTX
CKCTX
CKCTX
.....................................
***************f*********
**+**********
S U B R I ) U T I N CE K C T (XC , I W O R K v W O R K , X I

T H I S U B R O U T I N ER E T U R N ST H EM O L EF R A C T I O N SG I V E NT H E
M O L ACR O N C E N T R A T I O N SR. E F E R E N CEk Q U A T I O F I (11.3.8).

INPUT
C - M O LCAORN C E N T R A T I O N S OF T H E K K S P E C I E S .
CGS U N I T S - MOLE/CM**3
D I M E N S I C N C ( * A) TL E A S TK K .
IUORK - A R R A Y OF I I I T E G E IRN T E R N A L WOPX S P A C ET .H E lWClRK ARRA't
I SI N I T I A L I Z E DB Y THE C A L L TO S U B R O U T I N EC K I N I T .
D I M E N S I O NI W O P . K ( *A) TL E A S TL E N I H KS. E EC K I N I T FOR
D E T A I L SC NT H ER E Q U I h E OL E N G T HO IFW O R K .
WORK - A R R AORYFE AI YL T E R N AULO RSKP A C TE H.HEC RAKf i R A Y IS
I N I T I A L I Z E DB YT H EC A L L T O S U S R O U T I N EC K I N i T .
D I M E N S I O N W O R K t * ) A TL E A S TL E N W KT. E EC K I N I TF I R
D E T A I L SC NT H EQ . E O U I R DL E N G T HO F WORK.

OUTPUT
X - M O L E F R A C T 1 5 3N FS THE SKPKE C I E S .
C C SU N I T 5 - NONE.
D I t 4 E F ; S I D N X ( *A) TL E A S TK K .

C K C T XCPK C T XCPK C T XCPK C T XCPK C T XCPK C T X P

*r*S*~~+*,*********************~*****
.........................
.************
S U R R O U T I N CE K C T X P :PI:,X,IWORK,WORK,C~OT,TAU)

T H I S U B R O U T I N ER E T J P N ST H EM O L A RC R E A T I O NR A T E S AN0
C H A R A C T E R I Z T I CD E S T R U C T I O YT I M E SO F THE S P E C I E SG I V E N
T H E " R E S S U R E . T E M P E R A T U RAEN M D O LFER A C T J C N SR. E F E R E N C E
EOUATION (11.5.16).

I NPUT
P - PRESSUPE.
CCS U N I T S - DYNES/CM+*2.
T - 'IEMPERATIJRE.
CGU SFJITS - K
X - M OFLREA C T I CTSOK
NHPFKSEE C I E S .
, C GU SFIITS - NONE.
D I M E N S I O NX ( * A) TL E A S TK K .
IWORK - A R R AOYI FN T E G EIRN T E R N A L WORK S P A C E TH . E 1WOR.K A R R A Y
I SI N I T I A L I Z E D OY T H EC A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O N l W O 9 K I * ) A TL E A S TL E N I W KS. E EC K I N I T FOP
D E T A I L S nN THE K E Q U I H E DL E N G T HO FI W O R K .
WORK - A R R A Y O F R E AI N L TERNAL WORK S P A CTEHW
. EO RA KR R A Y IS
I N I T I A L I Z E DB Y T H E C A L L T O S U B R O U T I N EC K I N I T .
D I M E V S S I OW N O R K ( *A)LTE A S ' , ' C E N W X . S E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF MC)RK.

OUTPUT
CDOT - A R R AOYCFH E Y I C AML O L ACRR E A T I ORNA T EFSO TGHKEK

97
 SPEC I ES.
CCS UNITS -MOLE/(CM**3*SECl.
D I M E N S I O N C D O T ( *AI LT E A S K
TK.
TAU - A R R A Y O F C I I A R A C T E R I S T IDCE S T R U C T I OTNI M E S FOR T H E
K KS P E C I E S .
C G SU N i T S -SEC.
D I N E N S I O N T A U ( *A) LT E A S K
TK.

ChCCKCTXR Ci XK RC C
TXKP
CCTX
KRCC
T XK R
CTXX
*O****~t**+****************ti**********
rrbL+**Ct*++*****+**b****
*************
S I J B R O U T I N CE K C T X R (RHOITIX,IWORK~WORK,C~~T~TAU)

THIS SURdOIJTINE RETUPNS THE M O L A G CREATION RATES AND

C H A R A C T E % I S T I CO S T R U C T I O NT I M E S O F T H ES P E C I E SG I V E N
I t i E H A S DS E N S I T YT, E N P E k A T U R AE N M
D O L FE R A C T I O N Sq.E F E R E N C E
EOUATION ( I 1 .Tj.lBI.

I NPUT
RHO - M AD SE SN S I T Y .
CGS UN1TS - GM/OM*+3.
T - TEYPERATURE.
C G SI J N I T S - K
X - H OFLREA C I I C L 4 S OF THE SKPKE C I E S .
CGS UNITS - NONE.
I I I M E N S I O NX ( *A) TL E A S TK K .
IWORK - A K R A Y O F I N T E G E R I N T E R N A L WORK S P A C E . THE I W O RAKQ S A Y
1 5 I N I T l A L I f i SB YT H EC A L L T O S U B R O U T I N EC K I N I T .
D l Y E t + 5 I ! ? % I d O d t , l * l A T L E A S LT E N I W K . S E E C K I N I T FOR
D E T A I L S O N T d E R E Q U I R E D L E N G T H OF I U O R K .
UORK - 4 R R A Y CJF 9 E A L I N T E R N A L WORK S P A CTEHW . EO RA KR R A Y IS
I N I T I A C I L f ?B Y T H E C A L LT OS U B R O U T I r 4 EC K l N I T .
D I N E N S I O E I W O R K ( *A)LTE A S LTE N U Y . S E E C K I N I T FO?.
O E T A I L S O N -THE H E ~ I J I Q E D L E N G T H of W O R A .

OtJTPIJT
COOT - A H H A Y O t 1 : H E Y I C AMLO L ACRR E A T I ORNA T E S FOfi T H E K K
SPECIES.
C.GS I J N 1 f S - MULE/lCM**J*SECl.
@IHE:lSll!.I C I J 1 > r ( * l A I Lii,ljr K K .
TAU - A H H A I Of- - . ? & & A L l c R i S l I l l ! ) E L T W U T . T l O N 1 l M E S FOR THE
KK SPEC I : 5 .
C G SU N I l S - SEC.
O ! M E N S I O N T A U ( * ) A LTE A S T KY.

TY CKCKCTY cuc r Y i K C TY TY CKCKCTY

******&*********4***4****4***********
********************I******
**p*+**l**b**
S 1 J f ) R U l J T I N ZT K C . T Y ( C I iWOhKrWOkK.YI

T H I S SIJ~AOUIINF RETIJF.NS rt+E M A S S G R A C T I O N S G I V E N THE

MOLAC R o N C E N T R A T I n N SR. E F E R E N C E Q U A T I O N (11.3.71.

INPUT
C - M O LCA OR t K E N T R A T I O N S
CGS UNITS - MOLE/CM**3
O F TSKHPKEE C I E S .
O I M E N S I O F I C ( * I A T L E A S KT K .
IWORK - A H R A Y OF I N T E G E IRN T E R N A L WORK S P A C ET .H E
I S I N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
IWORY 4RRAY

D I M E N S I O E I I W O i l K l * ) A L1 E A S TL E N I W K . SEE C K I N I T FOR
D E T A I L S et.( T H ER E P U I R E OL E N G T H OF I W O P K .
WORK - A R R AOR
YFE AI NL T E R N A L WORK S P A CTEH.WCO RAKR R A Y IS
I N I T I A L I l E D B YT H EC A L TL OS U @ R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W K . SEE C K I N I T F9R
D E T A I L SO NT H ER E P U I R E OL E N G T H O F WORK.

98
 OUTPUT
Y - ARRA
OY YA
FSFR
SACTION O
TS H
KFE K
PkCIES.
C G SU N I T S - NONE.
D I M E N S I O NY ( * A) TL E A S TK K .

CCKKCCTTYYP P CKCTY P CKCTYP C KCTY P CKCTYP

.....................................
.........................
*************
SUBROUTINC
EKCTYP (P~T~Y~IWORK,WORK~CDOT,TAUI

T H I SS U B R O U T I N ER E T U R N S T H E M O L A RC R E A T I O NR A T E SA N D
C H A R A C T E R I S T I CD E S T R U C T I O N T I M E S O FT H ES P E C I E SG I V E N
T HME A SD S E N S I T YT, E M P E R A T U R AE N M
D A S FS R A C T I O N SR. E F E R E N C E
E O U A T I O N (11.5.161.

INPUT
P - PRESSUPE.
C G SU N I T S - DYNES/CM**2.
T - TEMPERATU9E.
C G SU N I T S - K
Y - A R RYOAAFYFSRS A C T I O ON FS THE S KP KECIES.
C G SU I J I T S - NONE.
D I 4 E N S I 3 NY ( *Al TL E A S TK K .
IWOkK - A R R A Y OF I N T E G E IRN T E R N A L W O RSKP A C E TH
.I E
W O RAKR R A Y
IS I N I T i A L I Z E DB YT H EC A L L TO S U B R O U T I N EC K I N I T .
D I Y E N S I O NI W O R K ( *Al TL E A S TL E N I W KS. E EC K I N I TF O P
D E T A I L SO NT H ER E Q U I R E DL E N G T i i OF I W O R K .
WORK - A R R AOR YFF AI NL T E R N A L WORK S P A CTEH.WE9 RAKR R A Y IS
1 4 1 1I A L I Z C DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIYENSION W O R K ( *A) LT E A S LT E N W KS. E E
C K I N I FT O R
D E T A I L SU NT H ER E Q U I R E DL E N G T H OF WORK.

OUTPUT
CDOT - A R R A OYCF H E Y I C AML O L A CR R E A T I O RN A T E S FOR T HKEK
SPECIES.
C G SU N I T S - MOLE/(CM*+3*SEC)
D I Y E N S I C N C D O T I *A) LT E A S K TK.
,TAU - A R R AOCYFH A R A C T E R I S T IDCE S T R U C T I OTNI M EFSOTRH E
K KS P E C I E S .
CGS UNITS - SEC.
D I H E N S l ( ? N T A U ( * ) A T L i A S TK K .

TY CKC R CKCTY R CCCKKKCCCTTTYYYRR R CKCTYR

.....................................
**fO**+********t*********
*+***********
S U B R O U T I NCE K C T Y R (RHU~TIY~IHORK~HORK~C~OT~TAUI

T H I S U B R O U T I N ER E T U K N ST H EM O L A RC R E A T I O NR A T E SA N D
C i A R A C T E R I S T I CD E S T R U C T I O NT I M E SO FT H ES P E C I E SG I V E N
T HME A SDSE N S I T YT ,E H I E R A T U RAENM0 A SFSR A C T I O N SR.E F E R E N C E
E Q U A T I O N (11.5.161

I NPUT
RHO - M AD SE SN S I T Y .
C G SU V I T S - GH/f.M**3.
-- T - TEMPERATURE.
CCS U N I T S - K
Y - A R r AY OY FA SF SR A C T I O NOTSFHKSEKP E C I E S .
C G SU N I T S - NONE.
D I M E N 5 I C NY ( +Al LT E A S K
TK.
IWORK - A R R AOYI FN T E G EIRN T E R N A L WORK S P A C ET .HI EW O RAKR R A Y
I SI Y I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M C N S I O NI W O R K ( * A) TL E A S TL E N I W KS. E EC K I N l TF O R
D E T A I L SO NT H ER E O U I R E DL E N G T H OF I W O R K .
WORK - b R R AOYF ? E A L I N T E R N A L W O RSKP A CTEH. E W O R K A K R AI YS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .

99
 D I M E N S I O NW O q K ( *A) LT E A S LT E N W K . S E EC K I N I T FOR
D E T A I L S O N T H ER E O U I R E OL f N G T H OF WORK.

OUTPUT
COOT - A R R A Y O F C H E M I C AML O L A C
SPECIES.
RR E A T I ORN A T E FSO TRH KE K

CGS UNITS - MOLE/(CM**3*SECI.

D I M E N S I O N C O O T ( * ) A LT E A S KT K .
T4U - A R R A Y O F C H A R A C T E R I S T IDCE S T R U C T I OTNI M E S
K SK P E C I E S .
FOR THE

CGS UUiTS - SC.

D I Y E N S I C N T A U [ *A)LTE A S KT K .

T H I SS U U R O U T I N ER E T U R N ST H EM O L A RW E I G H T E DY E A NS P E C I F I C
H E A AT C
T O N S T A N VT C I L U M IEN
MOLAR U N I T SR. E F E R E N C E Q U A T I O N
(11.4.25)-

INPUT
T - TEMPERATUGE.
C G SU N I T S - K
X - M OFLREA C T I O N S O F TSKHFKEE C I E S .
CGS U N I T S - NGNE.
O I M E N S I O Q X ( * ) ALTE A SKT K .
IWORK - A R R A Y OF i h ; T t G ; E f t l S i E R F J A L WORK S P A C E TH
.I E
W O R4KR Q A Y
I SI N I T I A L I L E O B Y T H EC A L T L OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K I 'A) TL E A S TL E N I W KS. E EC K I N I T FOR
D E T 4 I L SC NT H ER E O U I R E OL E N G T HO F IwORn.
WURK - A H R A Y O F R E 4I N L TERNAL WORK S P A CTEH. E WORKARRAY IS
I N I T l A L I l E O B TY H LEA L L T O SUSROUTINE ih1F;IT.
DIMENSIOW N O R K ( *A)LTE A S LTE N W KS. C C EKINIl Filii
L t T A ! L S C N T k i E C E O U I R E OL E N G T H OF WORK.

ou T P U T
CVBMI. - M O L A R w E I G b d r t o MEA~.I S P E C I F ~ C H E A T A T C O N S T A N T V O L U H E
I N F O L A h 'JNi 1 5 .
CGS U N I T S -
EAGS/lM3L5*+K).

K C V BC
S K C V BC
S K C V BC
S K C V BC
SKCVBS
**+*****+****r4******+*+****************
*+*+****+*****b*t********
*+*****+*****
S U B R O U T I N EC K C V B S (TIYI IWORKvWORKrC'4BMSI

T H I S L J S R O U T I N ER E T U R N ST H EM A S SW E I G H T E DM E A NS P E C I F I CH E A T
ACTO N S T A NVTO L l J M E I N ' 4 4 5 95 N I T SR. E F E K E N L E O U A T I O N
(rI.s.z7),

IF.1 P U T
T - TEMPERATURE.
C G SU t l I T S - K
Y - A R R A Y O f Y A FS R SACTIONS O f TH K
SEK
PECiES.
C G SU N I T S - NONE.
D I M E N S I J NY ( * ) PT C O S T KK.
IWORK - A R R A Y OF I N T E G E IRN T E R N A L W O RSKP A C E TH. IE
H O RAKR R A Y
I SI N I T I A L IL E DB YT H E C A L L T OS U B R O U T I N EC K I V I T .
L J I M E N S I C NI W O R K l *A) TL E A S TL E N I W KS. E EC K I N I T FOR
D E T A I L S @N T H ER E Q U I R C OL E N G T H OF I W O R K .
%iORK - A R R AOYRFE AI NL TERNAL WORK S P A CTEH.WEO RAKR R A Y I S
I N I T I A L IL E OB YT H EC A L LT OS U B R O U T I N EC K I N ' T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E E
C K I N I ?T O R
D E T A I L 5O N THE R E O U I R E DL E N G T H OF WORK.

100
 OUTPUT
CVBMS - MASS WEIGHTEM D EAS
NP E C I F I H
C E A ATCT O N S T A N VT O L U M E
I N MASS U N I T S .
C G SU t 4 I T S -
ERGS/(GM*K).

C K CV H
MLLC K C C K C VH
PMLLC K C V
***f*********************************
.........................
************t
S U B R O U T I NC
E K C V M (LT v I W O R K . W O R K , C V M L I

T H I SS U B R O U T I N E R E T U R N ST H ES P E C I F I CH E A T S I N CONSTANT
V O L U M E I N M O L A R U N I T SR. E F E R E N C E Q U A T I O N( 1 1 . 4 . 9 ) .

I NPUT
T - TEMPERATURE.
C G SU N I T S - K
IWORK - A R R A Y OF I N T E G EI RN T E R N AWL O RSKP A C ET .H E IWORK DRRAY
I S 1 N I T I A L I Z E D3 YT H EC A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *A) LT E A S LT E N I W KS. E EC K I N I T FOk
D E T A I L S C;N T H E R E Q U I R E DL E Y G T H OF I W O G K .
WORK - A R R AOYAFE AI LN T E P N A L WORK S P A C E TH. WEO RAKQ R A Y 1
JQITIALILED B Y THE C A L L T O SUDROUTINE CKINIT.
D I Y E N S I @ N W O R K ( * ) A LTE A S LTE N W K . S E EC K I N I T FO'i
D E T A I L S @PiT H EK E Q U I P E DL E N G T H OF W O R K .

OUTPUT
CVML - A R R A Y OF S P E C I F I CH E A T SA C T ONSTANV TOLUME IN HCJLAR
U N I T S F O R T H E K KS P E C I E S .
C G SU N I T S - ERCS/(MOLE*Kl.
D I M E N S I O NC V M L ( * At TL E A S TK K .

CKCVHS CkCVMS

SUBROUTINC
E K C V M (ST v I W O R K e W G R K v C V M S I

T H I SS U B R O U T I N ER E T l l P N ST H ES P E C I F I CH E A T SA TC O N S i A N l
V O L U H F I N M A S SU N I T SR. E F E R E N C E O U A T I O N ( I1 . 4 . 1 6 ) .

INPUT
T - TEYPERATURE.
C G SU N I T S - K
IWOPY - A R R A Y OF I N T E G EIRN T C R N A L W O RSKP A C TE H
.I #E O RAK9 H 4 Y
I SI N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
olr4ErdsIcbI I W O R K ( * ) A T L E A S T LENIWK. SEE cnltdli FGY
D E T A I L S ON THE R E O U I R E DL E Q G T H r)F 1WC)RK.
WORK - A R R AORYFE AI NL T E R N A L WORK S P A C ET .HWE 0 9AKR R AI YS
I N I T I A L l l E O B YT H EC A L LT OS U B R J U S I N EC K I N i T .
D I H E F i 5 I C )W
N C J R K I *AL)TE A SLTE N W KS.ECEK I N I T FOR
D E T A I L 5 V N T H ER E O U I R E DL E N G T H3 F WORK.

OUTPUT
CVCCS - A R R A Y O F S P E C I F I HC E A TASCT O N S T A NVTO L V HIEM
NA S S
U N I T S FOR T H K ES
KPECIES.
C G SU N I T S - EQGS/(GH*KI.
D I Y E N S I O N C V M S ( *A) LT E A S KT K .

101
 C K D ACM
K LD ACM
K LD A M L CKDAM!. CKDAML C KDAML
.............................
.........................
***********+*
S ' J R R O U T I N EC r ( D A ' 4 L( T Ii H 3 R K ~ W O R K ~ D A D T H L l

THISUBRClUTINR EETURN$ T H EP A R T I A D
L E R I V A T I V E SO FT H E
H E L M H O L T Z FRET: E N E R G I E S I N M O L A RU N I T SW I T HR E S P E C TT O
RESPECT TO TEhPERATURE. k C F E R E N C EE O U A T I O N ( 11.9.71-

INPUT
T - TEMPERAlURZ.

IYORK - CGS iJNiT5 - 'c

A R R AOYKFN T T C E IRf i I E R N A L WORK S P A C ET .HI EW r I RAKR R A Y
I S I N I T I A L I E E CB Y -<dC C A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I @ NI W O P K ( *Al TL E A S TL E N I W KS. E EC K I Y I T FOR
D E T A I L SO NT H EH E O U I R E CL E N G T H OF IWCRK.
WORK - A R R AOYRFE AI N
L TERNAL WORK S P A C E . T k I E W O RA KR R A Y I S
I N I T I A L I L E D B YT H EC A L TL OS U O R O U T I N EC K I N J T .
DIMENSION W O R K ( *A\ LT E A S LT E N W K . S E E C X I N I TF O R
D E T A I L SO NT H ER E I I U I K E DL E X G T H OF WORK.

OUTPUT
DADTML - A R R A YO FP A R T I A LD E R I V A T I V E S OF THESTANDARD STATE
H E L M H O L T FZ R E E N E R G OY TF t l E K.: S P 5 C I E SI NM O L A RU N I T S
W I T HR E S D E C T OT E M P E R A T U R E .
C G SU N I T 5 - ERGS/(HOLE*KI.
D I M E N S I O N D A D T H L ( *At LT E A S T KI:.

SC K D A M !C, K D A M SC r ( D A H SC K D A H SC K D A M S
+******+~********++********t*tc
*****o*o***********+*****
*+**8*******
S I ! S P O U T I N EC K D A N S ( T I IWURK,WJRK,DAJTHSI

T H I S S 9 i ) H O I J T I N RE E T U R N TS H PE A R T I A DL E R I V A T I V E S OF T t t E
S T A N D A N D S i A T E H E L l i H O L T EF R E E N E R G I E SI NM A S S UYITS WITH
K E S P E CT O
T E M P E R A 7 U R ER. E F E R E N C E O U A T I O N ( 1 I.?. 141.

INPUT
T - TEHPEkATU7.E.

IWORK - C X UYITS - K
A R R a Y O F I N T E G E IRN T E R N A L WORK S P A C ET .H E IWORK ARRAY
I S I Y I T I A L I Z c D B TY H C E A L TL O
SUBROVTINC EKINIT.
DIYENSIPN I W O f i K ( *AI LT E A S T LENIWI'.. S E EC K I N I TF O G
D E T A I L S LIN T H E REOUIREO LENGTH OF I W O R K .
WORK - A R R A Y O F ? E AI LN T E R N A L WORK S P A C E . THE WORK A R R A IYS
I N I T I A L I Z E D B Y T H EC A L L T O S U B R O U T I N EC K I N I T .
DIMENSICIW N O R K ( +AI LT E A S LT E N W K . S E E C K I N I T FC)R
D E T A I L SC NT H ER E Q U I R E DL E N G T H OF WORK.
OUTPUT
DADTHS - A R k A Y O F P A R T I A LD E R I V A T I V E S OF THE
STANDARDSTATE
H E L M H C I L T FZ R E E N E R G O
Y TF H KESK P E C I E S I N M A S SU Y I T S
W I T HR E S P E C T TO TEMPERATURE.
C G SU Y I T S - ERGS/iGti*K).
D I M E N S I O N DADTHS ( * I A TL E A S TK K .

102
D C PC
L K D C PC
L K D C PC
L K D C PC
L K D C PC
L KDCPL
.....................................
.........................
+***********+
S U B R O U T I N EC K D C P L( T ,I W O R K , W O R K9 D C P T M L )

THISUBROUTINE RETURNS THE PARTIAL D E R I V A T I V E S OF T H E

S P E C I F I CH E A T SA TC C N S T A N TP R E S S U R E I N H O L A KU N I T SW I T i t
R E S P E CTTTOE M P E R A T U R ER. E F E R E N C EE Q U A T I O N ( 1 1.9.1l.

I NPUT
T - 'EMPERATURE.
CGS U N I T S - K
IWORK - A R R AOYI FN T E G EIRN T E R N AWL O RSKP A C ET .H E Iw3aK ARRbY
I S I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N C K I N I T .
D I M E F 1 S l O N I W C J R K ( *A) LT F 4 S LT E N I W K . S E E i r l N l T FOR
D E T A I L SO NT H ER E O U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E A L I N T E R N A L WORK S P A CTEHW . EO RA KR R A Y !S
I N I T I A L I Z E 0 B YT H EC A L LT OS U B R O U T I N EC K I N I 1 .
D I H E N Z I O NW O R K ( *AI TL E A S TL E N W KS. E EC K I N l T FJR
D E T A I L SC NT H ER E O U I R E OL E N G T H OF WORK.

OUTPU7
DCPTHL - A R R A Y OF P A R T I A D LERIVATIVES O TF H ESi'ECIFIC HEATS
A CT O N S T A N PT R E S S U R E OF T H E K KS P E C l E S I N '!OLAR
U V I T SW I T HR E S P E C T OT E M P E R A T U R E .
C G SU N I T S - ERGS/(MOLE*K**ZI.
D I M E N S I O N D C P T H L l *A) LT E A S KT K .

DCPC
S K3CPC
S K D C PCS K D C PCS K D C PCS K D C P S
*****r**************************v**a*
*4td*E*+***t*+***********
*++*++*******
SUBROUTINE
CKDCPS
(T,IW~RK,WORKIDCPTNSI

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A 9L E R I V A T I V E 5 gF T H E
S P E C I F I CH E A T S A T C O N S T A N PT Q E S S t J R E I N M A S SU N I T SW I T H
Q E S P E CTTTOE M P E R A T U R ER. E F E R E N CEEO l J A T I f I N ( 1 I .9.3).

INPUT
T - TEMPERATIJ9E.
CGS U V I T S - K
IWDRK - A R R A Y O F I N T E G EIRN T E R N A L W O RSKP A C E . T H E I W O RAK9 R A Y
I S I N I T I A L I L D P TY H CE A L L TO SUBPDUTIYE CKI'dIT.
D I Y E N S l U NI W O R K ( * A) TL E A C TL E N l W K . SEC C K I N I T FOR
D E T A I L SO NT H ER E O U I J . E OL E I ~ C T H OF I W O K K .
WORK - A R R AOYRFE AI LN T E 5 N A L WORK S O S C C . . T Y F W 3 RAKR Q A Y IS
I V I T I A L I I DB YT H EC A L LT OS U B R O U T I N E CKIRIT.
DIMENSION W O R K ( *A) LT E A S LT E " I KS. E E
CKINIT FO*
D E T A I L S CN T H ER E O U I R E DL C Y G T H OF WO2K.

3UTPUT
OCPTYS -. A R R A Y O F P A H T 1 4 LD h I V 4 T I \ 5 S QF T H S
EPECIFIC
YEATS
ACT ONSTANP TRESSURE O TF H E
KKSPECIES IN MASS U N I T S
WITH R E S P E C T r o T E Y P E R A T U Q E .
CGS U N I T S -ERGS/(GM*K**21.
D I M E N S I O N D C P T M S f *A)LTE A SKTK .

103
C PCXK D C P XC K D C P XC K D C P XC K D C P XC K D C P X
t***********************************e
.........................
***e*********
SUBROUTINC
EKDCPX (P,T,X,IWORK,WORK,DCDPTX)

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D
L E R I V A T I V E SO FT H EM O L A R
CONCENTRATIONS WITH RESPECTO PRESSURE GIVEN PRESSURE,
T E M P E R A T U RAENMDO LFER A C T I O N SR.E F E R E N CEEQ U A T I O N III.Q.12).
IN P U T
P - PRESSURE.
CGS U N I T S - DYNES/CM**2.
T - TEMPERATURE.
C G SU N I T S - K
X - M OFLREA C T I O N S OF TSKt iPKEE C I E S .
CGS U N I T S - NONE.
D I M E N S I O NX ( *AI TL E A S TK K .
IWDRK - A R R AOYIFN T E G EIRN T E R N A L W O R K S P A C ET .HI EW O RAKR R A Y
I S I N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( + A) TL E A S TL E N I W K . SEE C K I N T T FOR
D E T A I L SC NT H ER E C U I R E DL E N G T HO FI W O R K .
WORK - A R R AOYRFE AI N
L TERNAL WORK S P A C TE H . E W O R K ARRAY I S
I N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K l *A) TL E A S TL E N W KS. E EC K I N I TF O R
D E T A I L SC NT H ER E Q U I R E DL E N G T H OF: WORK.

OUTPUT
DCQPTX - A R R A YO FP A R T I A D
L t R I V A T I V E SO FT H EM O L A R
C O N C E N T R A T I O N S O F T H EK KS P E C I E SW I T HR E S P E C TT O
PRESSURE TE. N P E i 7 A T U RAENHDO LFER A C T I O NHSE L D
FIXED.
C G SU N I T S - MOLE/(CM*DYNESI
D I M E N S I O N D C O P T X ( *A)LTE A SKT K

C KCOKCDP
KCCY
OPKCC
Y3PKCYDPCY P YP Y CK D C
.............................................
.........................
*+***********
S U B R O U T I N CE K D C P Y (trT~Y~IWORK.W~RK,DCDPTYJ

T t i I S S U B R O U T I N ER E T U R N S I H E P A R T I A LD E R I V A T I V E S OF T H E
MOLAR
C O N C E N T R A T I O N SW l T tRl E S P E C T fPl R E S S U R EG I V E NP R E S S U R E ,
T E M P E R A T U R E AND M A SFSR A C T I O N SR. E F E R E N CEEQ U A T I O(Vi 1 . 9 . 1 2 i .

INPUT
P - PRESSUPE.
CGS UNITS - DYNE5/CM**2.
T - TEMPERATURE.

Y - CCS U N I T S
ARP.AY O
- K
M FA FS RS A C T I O N
O
TSH
KSF P
K
EE C I E S .
C G SU N I T S - NTJNE.
D I M E N S I O NY l * A) TL E A S TK K .
IWORK - A R R A Y OF I N T E G EIRN T E R N A L WORK S P A C ET .HI EW 3 RAKR R A Y
I S I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T i N EC K I N I T .
D I Y E N S I O NI W O R K I *Al TL E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L SO NT H ER E O U I R E DL E N G T HO FI W O R K .
WORK - A R R A Y @F R E AI N L TFRNAL WORK S P A C TE H.WEO RAKR R AI SY
I N I T I A L I Z E D BY T H E C . 4 L TL O
SUBROCTINE CKINIT.
D I ~ 7 N S I C J NU O R K l *A) TL E A S TL E N W CS. E EC K I N I TF O R
D E T A I L SO NT H ER E O U I R E DL E N G T HO FW O R K .

OUTPUT
DCOPTY - A R R A Y O F P A R T I A LD E R I V A T I V E S
CONCENTChTIflNS
OF T H M
E OLAR
OF TtiE K KS P E C I E SW I T YR E S P E C T TO
PRESSUkE TE
. M P E R A T U RAENMDA SFSR A C T I J NHSE L D
FIXED.
C G SU N I T S - MOLE/(CM*DYNESI
D I M E N S I O N D C D P T Y I * ) A TL E A S TK K

104
 CCKCKDCKC
DCKDC
KR
DCR
OXCRXCRXRXX C KOCR X
+**+***********O*********************
.........................
***********+*
SUBROUTINC
EKDCRX (RHO~T,X~IWORK,WORK~DCORTX)

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D L ERIVATlVES O F T HM
EOLAR
C O Y C E N T R A T I O N S W I T H R E S P E C T OY A S SD E N S I T YG I V E N YPSS
DENSITY TE, M P E S A T U RAENMDO LFER 4 C T I ; ) h l S
R .E F E Q E N CEEQ U A T I ' I Y
(11.8.111.

N
I PUT
RHO - M AD SE SN S I T Y .
C G SU N I T S - GM/CH**3.
T - TEMPERATUI?E.
C G SU N I T S - K
X - M OFLREA C T I CTOS YKHFP
SKEE C I E S .
C G SU N I T S - NONE.
D I M E N S I O N X ( * ) A LT E A S KT K .
IWORK - A R R A Y O F I V T E C EbRN T E R N AWL O RSKP A C ET .HI EH O RAKP R A Y
I SI N I T I A L I Z E D B Y THE C A L LT OS U B R O U T I N EC K I N I T .
D I H E N S I D NI W O R K ( * I A: L E A S LT E N I W K . SEE C K I N I T FOR
D E T A I L SO NT H ER E O U I R E DL E Y G T H OF IWORK.
WORK - A R R AOYRFE AI N L TERNAL W O RSKP A CTEH. E
I Y I T I A L I L E D B Y T H EC A L LT OS U B R O U T I N EC K I N I T .
W O R K A R k A Y IS

D I Y E N S I O NW O R K ( * A) 7L E A S TL E N W KS. E EC K I N I TF O R
D E T A I L SC N THE R E Q U I R E DL E N G T HO F W'IRK.

OUTPUT
CCDRTX - A R R A Y OF P A R T I A LD E R I V A T I V E SO FT H EM O L A R
C O N C E N T R A T I O N S O F T H EK KS P E C I E SW I T HR E S P E C T TO
M A SDSE N S I T YT .E M P E R A T U R
AN' MDO LFED A C T I O NHSE L D
F I XED.
C G SU N I T S - MOLE**Z/(CM*+3*GMI
D I M E N S I O N DCDRTX:A * LITE A S T KK

DCR CK CKDCRY Y C KCDKCCDKKCYDPKCYORCYR Y

+ + * t l * + * + . + + + + * * + * * l * * * * * + + * * * * * * * + * +

++***r*+++++**..*++L*****
*++++**+*****
S U B R O U T I N CE K D C R Y (RHO~TIY,IWOPK,WORK,UCOQTYI

THISUBROUTINR E E T U R N TS t - ' P
E A R T I AO
L ERIVATIVEO S TF H M
E OLAR
C O N C E N T k A T I O N S W I T H R E S P E C T OM A S SD E N S I T YG T V E NM A S S
D E N S I T YT .E H P E R A T U QAENMDA CFSR A C T I O N SR .E F t R E N CEEQ U A T I O N
(11.8.15).

INPUT
RH9 - M AD SE SN S I T Y .
C G SU N I T S - GY/CM**3.
T - TEMPERATURE.
C G SU N I T S - K
Y - A R RM O
AY FA FS RS A C T I O N S O F TSK HPKEE C I E S .
C G SU N I T S - NONE.
D I M E N S I O NY ( +Al LT E A S K? K .
IWORK - A R R AOY INF T E G EI RNTERNA'. WORK S P A C TE H .I W
E O R4KQ R A Y
I S I N I T I A L I Z E DB YT H EC A L TL OS U t 3 R O U T I N EC K I N I T .
DIMENSION I W O R K ( *AI LT E A S LT E N I W K . SCE C K I N I T COP
D E T A I L SO NT H ER E O U I R E DL E N G T HO F IWORK.
WORK - A R R AOSYFE AI NL T E R N A L WORK S P A C F . T H E k ' 0 Q K A P R A Y IS
I N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *AI LT E A S LT E N W KS. E E C K I N I FT O R
D E T A I L SO NT H ER E O U I R E DL E N G T H OF WORK.

OUTPUT
OCDRTY - A R R A YO FP A R T I A LD E R I V A T I V E SO FT H E MOLAR
C O N C E N T R A T I G N SO FT H EK KS P E C I E SW I T HR E S P E C T TO
M A SDSE N S I T YT .E M P E R A T U RAENMD A SFSS A C T I O NHSE L D
FIXED.
CGS U N I T S - MOLE**Z/(CM**3*GHl

105
 D I M E N S I O ND C D R T Y (*I A TL E A S TK K

CTX
CKDCTX
CKDCTX
CKDCTX
CKDCTX
CKDCTX
***~#*4*t*****************************
******~**4************4**
*****+*******
S U R R O U T I NC
EKDCTX (P.T.~~IWDRK~W@RKIDCDTPX)

T H I SS U B R O U T I N ER E T U R N ST H EP A R T I A L D E P I V A T I V E SO F1 ' H EM O L A R
C O N C E N T R A T I O N SW I T HR E S P E C T OT E M P E R A T U R EG I V ET H EP R E S S U R E 9
T E M P E R A T U RAENMD O LFER A C T I O N SR.E F E R E N CEEO U A T I O N (11.8.9).

INPUT
P - PRESSURE.
CGS UNITS - OYNFS/CM**Z.
T - TEMPERATURE.
CGS U N I T S - K
X - M OELREA C T I OTSOKNHPFKSEE C I E S .
CGS UNITS - NONE.
D I t l E N S I O N X I * A) TL E A S TK K .
IWORK - A R R AOYI FN T E G EIPN T E R N A L WORK S P A C ET .H E IWORK ASRAY
I SI N I T I A L I Z E D B YT H EC A L TL OS U E R O U T I N EC K I N I T .
D I M E N S I O NI W O P K f *A) TL E A S TL E N I W KS. E EC K I N I T FOF'
D E T A I L SO NT H ER E O U I R E DL E N G T HO FI W O R K .
WORK - A R R AORYFE ILNL T E R N AULC RSKP A CTEH.WEO RAKR R A Y IS
I N I T I A L I Z E D B YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E E C K I N I FT O R
D E T A I L SO NT H ER E Q I J I R E DL E N G T HO F WORK.

OUTPUT
DCDTPX - A l i h k YO FP P R T I A LD E P I V A T I V E S OF T HM E OLAR
C O N C E N T R A T i G ? ! S O F T H EK XS P E C I E SW I T HR E S P E C T 19
T E M P E R A T U R EP .R E S S U RAENMDO LFER A C l I C kHSE L D
FIXED.
CGS U U I T S - MOLE/(CM**3*KI.
D I M E N S I O N D C D T P X ( * I A T I . E A SKTK .

C TCYK D C ' TCYE D C T YC K D C T YC K D C T YC K D C T Y

**++*+~**++****+******~**************
**.+****O*+*C*.*~**C4*+++
**++*+*******
S U B R C I U T I N EC K D C T Y ( P,T9Y91WORK,WO~K,DCDTPYI

T H I S U B R O U T I N ER E T I I R N ST H EP A R T I A LD. E R I V A T I V E SO FT H EM O L A R
C D N C E N T R A T I 9 N S W I T Y R E S P E C T T O T E M P E R A T I I R EG ! V E NT H E
P R E S S U R ET ,E M P E s A T U HAENMDA SFSR A C T I O N SR.E F E R E N CEEO U A T I O N
( 1 I .8.71.

INPUT
P - PRESSURE.
CGS IJNITS - DYNE5/C14**2.
T - TEMPERATURE.

Y - CGS UYITS - K
A R R A Y O F M A FS RS A C T I O N S O F T HSK PKE E C I E S .
CGS U N I T S - NONE.
D I M E N S I O NY ( * A) TL E A S TK K .
IWORK - A R R A Y UF I N T E G E IRN T F R N A L
I S I N I T I A L I Z F DB YT H EC A L L
WORK S P A C ET .HIEU O RAKR R A Y
T O S U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K f *Al TL E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L SO NT H ER E O I J I R E DL E N G T lOl FI W O R K .
' WORK - A R R A Y OF R E AI NL T E R N A L WORK S P A CTEW H. EO AR RK R A Y I S
I N I T I A L I Z E DB YT H E C A L I . T OS U B R O U T I N EC K I N I T .
DIMENSIOW N O R K ( *A) LT E A S LT E F I W KS. E C
E K I N I FT O R
D E T A I L S CN T H ER E Q U I R E DL E N G T H OF WORK.

OUTPUT
DCDTPY - A R R A Y O F P A R TI 4 LD E R I V A T I V E S OF T H EM O L A R
C O N C E N T R A T I O N S O F T H E K K S P E C I E SW I T HR E S P E C T TO

106
 T E M P E R A T U R EP.R E S S U RAENMD A SFSR A C T I OHNE LFDI X E D .
C G SU N I T S - MOLE/(CM**3*KI.
D I M E N S I O ND C D T P Y ( *A) TL E A S TK K .

C K D C VK D C V L C KLOCCKVDLC KV L C KV DL C V L
.....................................
.........................
*************
S U B R O U T I N EC K D C V L( T I W O R K I U O R K I D C V T Y L )

T H I S S U B R C U T I N ER E T U R N ST H EP A R T I A LD E R 1V 4 T I V E SO FT H E
S P E C I F Z CH E A T SA TC O N S T A N TV O L U M E I N I \ O L A RU N I T SW I T HR E S P E C T
TO T E M P E R A T U R ER. E F E R E N C EE O U A TI O N ( I I .9.4).

1I N P U T
T - TEMPERITURE.
C G SU N I T S - K
IWORK - A R R A Y O F I N T E G E IRN T E R N A L W O RSKP A C TEH.I W
E ORK 4RRAY
I S; N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *AI TL E A S TL E N I W K . S E E C K I N I TF G R
D E T A I L SO N T H E R E Q U I R E DL E N G T H OF IWORK.
WORK - A R R A Y OF R E AI LN T E R N A L
INITIALIZED
W@RK S P A C E .
B y T H E C A L L T O SUBROUTINE
THE WORK A R R A Y I S
CKIRTT.
D I M E N S I O NW O R K ( *A) LT E A S LT E N H K . S E E C K I N I T 150R
D E T A I L SO NT H ER E Q U I R E DL E N G T H O F WORK.

OUTPUT
DCVTML - A R R A YO FP A R T I A LD E R I V A T I V E SO FT H ES P E C I F I CH E A T S
AC
T ONSTANV TOLUME OF T H EK KS P E C I E S I N MOLAR
U N I T SW I T HR E S P E C TT OT E M P E R A T U R E .
C G SU N I T S - ERGS/(MOLE*K**2).
D I M E k S I O N D C V T M L ( *A) LT E A S KT K .

C K O C V SC K D C V SC K D C V SC K O C V SC K D C V S SYOCVS
*++*3++n*++++*********+t**************'k
U+*****9*+**+****j*****~*
*************
S U B R O U T I NCE K O C V(ST I I W G R K I W O R K I D C V T M S )

T H I SS U B R O U T I N ER E T U R N S T H E P A R T I A LD E R I V A T I V E SO FT H E
S P E C I F I CH E A T SA TC O N S T A N TV O L I J M EI NM A S SU N I T SW I T HR E S P E C T
TTOE M P E R A T U R ER .E F E R E N CEEQ U A T I O(N1 1 . 9 - 1 1 1 .

I NPUT
T - TEMPERATURE.
C G SU N I T S - K.
IWORK - A R R AOYIFN T E G E IRN T E R N A L WORK S P A C E TH
.IE
W O RAKR R A Y
I SI N I T I A L I Z E DB YT H EC A L LT OS U B R O l l T I N EC K I N I T .
D I M E N S I 2 NI W O R K ( *A) TL E A S TL E N I W KS. E EC K I N I T FOP.
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF IYORK.
WOPK - A R R A Y OF R E AI LN T E R N A L WORK S P A C E TH . WEO RAKR R AI Y
S
I N I T I A L I Z E D R Y THE C A L L TO S U B K O U T I N EC K I N I T .
DIVErJSION WORKI*) AT L E A S LT E P I W KS. E C EKINIT FOR
O E T A ILS O NT H ER E O U IR E DL E N G T H OF WORK.

O U ;PUT
DCVTMS - A R R A Y OF P A R T I A LD E R I V A T I V E S
A TC O N S T A N TV O L U M EO FT H EK KS P E C I E SI NM A S S
OF T H ES P E C I F I C HEkTS

U N I T SW I T HR E S P E C T TO TEMPERATURE.
CGS U N I T S - ERGS/(GM*K**?)
D I M E N S I O N D C V T M S ( *AI LT E A S KT K .
-
K D C XCPK D C XCPK D C XCPK D C XCPK D C XCPK D C X P
......................................
.........................
*************
SUEROUTINE
CKDCXP (P~T,X~KDIH.IWORK.UORK~DCKDXNI

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D
L E R I V A T I V E SO FT H EM O L A R
C O N C E N T R A T I O N SW I T HR E S P E C TT OT H EH O L EF R A C T I O N SG I V E NT H E
PRESSURE TE. M P E R A T U RAEN D HOLE F R A C T I O N SR.E F E R E N CEEQ U A T I O N
( I 1 a8.51.

INPUT
P - P R E SES. U ! J
CGS C N I T S - DYNES/CM**Z.
T - TEMPECAlUqE.

X -
cr,s UNITS
HO1.E F R A C T I OTO
- K
NSKHFSPKEE C I E S .
C.GS U N I T S - NONE.
D I M E N S I O NX ( * A) TL E A S TK K .
KDIH - A C T U AFLI R SGTI 1 4 E N S I O N
K D I MY U S T B E G R E A T E RT H A N
OF T WDGI M E N S I O N AALR R A Y .
OR E O U A L 1'0 T H ET O T A L
N U M B E R OF S P E C I E S , Kt'..
IWORK - A ' t R A Y O F I N T E G E IRN T E R N A L WJRK S P A C ET .HIEW O R4KR R A Y
: S I N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( * A) TL E A S TL E N I U KS. E EC K I N I T FOR
D E T A I L S @N T H ER E O U I R E DL E N G T H OF I W D ' I K .
WORK *- A R R AOY RFE AI N
L TERNAL W0P.K S P A C TE H. E WOhK ARRAY 1s
I N I T I A L I Z E DB Y T H E C A L L 7 0 S U B R O U T I N EC K I N I T .
OIHENSION W O R K ( *A) LT E A S LT E N W K . S E E C K I N I T FOR
D E T A I L S C N T H ER E O U I R E DL E N G T H O F WORK.

OUTPUT
OCKDXN - M A T R I XO FP A R T I A LD F R I V A T I V E SO FT H EM O L A R
C O N C E N T R A T I C N S O F T H EK KS P E C I E SW I T HR E S P E C TT OT q E
H O L FE F A C T l G N S O F T H E kt( S P E C I E SP.R E S S l J RAEN D
T E H P E R A l U RHE E L FDI X E D0 .C K U X N f K . N ) IS T H PE A R T I 4 L
D E R I V A T I V E O F T H EM O L A FC O N C E N T R A T I O N OF SVCCIES K
WIlH RESPECTO T i f EM O L EF R A C T I O NO FS P E C I E S N.
C G SU N I T S - MOLE/CN**3.
D I M E N S I O NC C K D X N ( K D I M , * E) X A C T L Y K O l M FOR TtiE
F I R S T DIMENSION AND A T L E A S TK K FuR THE SECOND.

CKDCXR
C K O C XC
RK O C X H
CKDCXH
CKDCXR LKDCXR
******L************h*L+****************
*******h*****************
*************
SUBROUTINC
EKDCXR fRtiU,~rX~~~DIM,IWORK~WO~K,DCKDXN)

T H I S S U B R O U T I N ER E T U R N ST H EP A n T I A LD E R I V A T I V E S OF T H EM O L A R
C O N C E N T R A T I O N SW I T HR E S P E C T T O T H EM O L EF R A C T I O N SG I V E NT H E
M A S D5 E N S I T Y t T E M P E h A T U R AE N D MO\.F F R A C T I O N SR. E F E R E N C E
EQlJATlON (11-8.61.

INPUT
RHO - M A DS ES NTSY1.
CGS U N I T S - GM/Ctl**3.
T - TEMPERATURE.
CGS U N I T S - K
X - H OFLREA C T I C N S OF TSKt IPKEE C I E S .
C G SU N I T S - NONE.
D I M E N S I O N X ( * ) A LT E A S KT K .
KDiM - A C T U AFLI R SDTI M E l 4 S I OONTFWDOI M E N S I O N AALR R A Y .
K D I H M U S T 9C. G R E A T E RT H A N OR E Q U A LT O THE T O T A L
N U M B EORSFP E C I E SK.K .
IWORK - A R R A OYIFN T E Z EI2N T E R N A L WORK S P A C E . T H E I W O RAKR R A Y
I SI N I T I A L I Z E D B Y THE CALL 50 S U B R O U T I N EC K I N I T .
OIHENSION I W O R K ( *A) LT E A S LT E N I W K . S E E C K I N I T FOR
D E T A I L S O N T H ER E O U I R E DL E N G T H
WORK - A R R A Y O F R E AI LN T E i l N A L WORK S P A CTEHW
I>; IHORK.
. EO QAKR R A Y
I N I T I A L I ' E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
I S
f

DIMENSION W O R K ( *A) LT E A S LT E N W K . S E EC K I N I TF O R
D E T A I L S ON T H ER E O U I R E DL E N G T H OF WOKK.

O U T F\JT
DLKDXN - M A T R I XO FP A R T I A LD E R I V A T I V E S OF THE MOLAR
C O N C E N T R A T I C N SO F T H EK KS P E C I E SW I T HR E S P E C TT OT H E
M O L EF R A C T i O N S O F T H E K K S P E C I E SD .E N S I TAYN D
T E M P E R A T U RHEE LFDI X E DO.C K D X N ( K p N 1 IS T H PE A R T I A L
D E R I V A T I V E OF T H E M O L A RC O N C E N T R A T I O NO FS P E C I E S K
W I T HR E S P E C T T O T H EM O L EF R A C T I O N UF S P E C I E : N.
CGS U N I T S - MOLE/CH**3.
D I M E N S I O ND C K D X N ( K D I M , * E) X A C T L YK O I MF O RT H E
F I R S TD I M E N S I O NA N D AT L E A S KT FK O R THS EECOND.

C CK
KDCY P OCY P CKOCY P C KCOKCDYCPY P CYDCY p
.....................................
**4**+***4*4+*+*n*****+**
*****+*******
S U R R D U T I h EC K D C Y P ~P~TpY~KDIM~IHORK~WORK~OCKDYNl

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A LO E 4 I V A T I V E S OF T H ME O L A R
C O N C E N T d A T J O N SW I T HR E S P E C TT OT H EM A S SF R A C T I C N SG I V E NT H E
P R E S S U R ET ,E M P E R A T U RAENq0A SFSR A C T I O N SR.E F E R E N CEEO U I T I O N
(11.8.3).

SNPUT
P - PRtSSUkE.
C G SU N I T S - DYYES/CM**?.
T - TEHPE9ATURE.
C G SU N I T S - Y
Y - A R R A Y O F M A FS R SACTION O
TH SF E KK SPECIES.
CGS U N I T S - NOYE.
D I H E N S I O YY ( * A) TL E A S TK Y .
YOIM - A C T U AFL I R S DT I M E N ISO O
K D I M MUST BE GREATER
NF
THAN OE
TWO D I M E N S I O Y AALR R A Y .
P O U A TL O
T H TE O T A L
N U M B EORSFl E C I E SKpK .
IWOFtK - A R R AOYI FN T E G EIRN T E R N A L W0P.K S P A C E . THE I W O RAKR R A Y
I S I N I T I A L I Z E CB YT H EC A L LT OS U G R O U T I N EC K I N I T .
DIHENSION I W O R K ( *AI LT E A S LT E N I W KS. E C
E K I N I FT O P
D E T A I L SO NT H ER E O U I R E OL E N G T H OF I W O B K .
WORK - A R R A Y C F R E AI N L TERNAL WORK S P A CTEH. E WORK A R R A Y I S
I N I T I A L I Z E D 7: T H E CALI. T OS U B R O U T I N EC K I N I T .
D I V E N S I O N W r l R K ( + I ALTE A SLTE N W K . S E E C K I N I T FOR
D E T A I L S ON T H ER E Q U I R E 0 LENGTH OF WORK.

w T w r
OCKOYN - M A T R1 X O F P A k TI A LD E R I V A T I V E S O F T H EM O L A R
C O N C E N T R A T I O N S O F T H E K KS P E C I E SW I T H R E S P F CT O
T H EM A S SF R A C T I O N SO F T H EK KS P E C I E S . PRESSURE
A N TDE M P E R A T U RHE E L FDI X E DD. C K O Y N ( K , N I IS T H E
PARTIAD L E R I V A T I V EO FT H EM O L L RC O N C E N T R A T I O NO F
S P E C I E S K W I T HR E S P E C T Ti) T H EM A S SF R A C T I O N OF
S P E C I E S N.
CGS UNITS - MOLE/CM**3.
D I V E N S I O ND C K D Y N ( K D I M Y * EI X A C T L YK O I M FOR T H E
F I R S TD I M E N S I O N AN0 A LT E A S K T FK O R
THS EECOND.

109
 cuocya CK D C Y R CKDCY R CCCKKKDD@
CCYCYRYQ R
**r******9*.*************************
.........................
*****+***a***
S U B R O U T I N CE K D C Y R 1RH3~T~Y~KDIM~IWORK~W~~RK~DCKDYNI

T H I SS J B R O U T I N ER E T U R N S T H E P A R TI A LD E R I V A T I V E SO FT H E t43LPR
C O N C Z N T R A T I O N SW I T Y9 E S P E C T OT H EM A S SF R A C T I O N SG I V E NT H E
M A SDSE N S I T YT ,E M P E R A T U RAENMDA SFSR A C T I O N SR.E F E R E N C E
EOUATION I 11.8.4 I .

INPUT
RHO - M AD SE SN S I T Y .
CtS UNITS - GM/CY**3.
T - TEMPERATURE.

Y - A R RM
C G SU N I T S -
OAAFYFSRSL \ C T I O N S
K
OF TSKHPKEE C I E S .
C G SU N I T S - NONC.
0 l d E H S I r ) N v ( * i A TL E A S TK K .
KDIK - A C T J PFLI R SGT I M E N S I O N OF TWO D I M E N S I O N AALR R A Y .
K D l M WUST dE G k E n T t RT H A N O G E Q U A LT OT H ET O T A L
N U M B E R UF S P E C l E S t K K .
IWOKK - A;IR4Y O F I h T E G E IRN T E R N A L WORK S P A C E . THE I W O R K 1 \ R G b Y
IS I N I T I A L I L F Da Y T i t C A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N T W O R i ( ( * I A TL E A S TL E N I W KS. E EC K I N I T FiIF.
D E T A I L S J N THF P . E Q U I R E DL E N G T H OF IWOPK.
WORK - A R R AOYF F.EA.1. I l i T E R N Ah L C iSi KP A C TEH.WF3 E K A h R I Y IS
I N I T I k L l Z E DB Y :UE E A L L I C S U B P W T I N EC K I Y i T .
O 1 ; I E N S I C N W O R I ( ( + I A LT E A S LT E N W KS. E EC l t I N l T FOR
0 E T A I I . S C Y TtJ: R E C U I R E DL E N G T HO FW O R K .

QUTPUT
OCKDYFJ - M A T P I X O F ? A R T i L t . S E R I V A T I V E S OF T H E M O L A R
C O N L E N T R A T I 3 N S OF T H EK KS P E C I E S WITH R E S P E C T O
T H E !4ii5 C R A C T I C N S OF THE KSKF E C I E S D .E E I S I T Y
A NT0E N P E R A T U i iHCE LFOI X E DD .C K D Y N ( K , N ) 15 THE
P A R T ; A i 0 C R I V A T ; J E 37 T H EY O L A R C C J : I C i t I : * . ?.- I O N f l F
S P E C I E S K W I T H R E S P S C T T O T H EM A S S F R I C T I 2 Y @r
S P E C I E S hi.
C G SU N I T S - MOLE/CK**3.
D I M E N S I O N@ C K D Y N I K D I M I +EI X A C T L YK D l M FOR Tt4E
F f X S T3 I H E N S I 3 NA N DA TL E A S TK K FOR T H E SECOMD.

C K D GCMKLD G M C C K D GCMKLD GCMKLD GCYKLD G M L

* + * * ~ * * 4 0 * ~ * 9 0 C * * * ~ + * * * * ~ * * * * * * * * * * * ~
****+*+rr~+*lt*+t**+*****
f*+**+*+*r**Y

SUBROtJT IN CKDGML [ T , IWORK,WORK I DSDTML I

T H I SS U B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E S OF T H EG I B B S
S T A T E G l 6 6 S F R E EE N E R G I E SI NM O L A RU N I T SW I T HR E S P E C T O
T E M P E R A T U R ER. E F E R E N C E O U A T I O N ( I1.9.6 b.

INPUT
? - TEMPERATIIRE.

- C G S L.IVITS - K
IWORK A R R AOYI FN T E G EIRN T E R N AWL O RSKP A C ET .HI EW O RAKR R A Y
IS I N I T I A L I Z E D QY T H E C A I - LT OS U a R O U T I N EC K I N I T .
D I M E N S I O N I W O R K ( * ) A LT E A S LT E N I W K . SEE C K I N I T FOR

WORK -
D E T A I L SC NT H E
A R R AOYRFE AI YL TERNAL
R E O U I R E D L E N G T HO IFW O R K .
WORK S F A C TE H.WEO RAKR R A Y IS .-
I N I T I A L I Z E DB YT H EC A L LT OS U R R D U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W K . S E E C K I N I TF O R
D E T A I L S CN T H E P E O U I R E D LENGTH OF WORK.

OUTPUT
DGDTHL - A R R A Y OF P A R T I A LD E R I V A T I V E SO FT r l ES T A N D A R DS T P T E
G I B B SF R E EE N E R G Y I N M O L A RU N I T SW I T HR E S P E C TT O
TEMPERATURE-
C G SU N I T S -
ERGS/(MOLE*Kl.

1l o
 D I M E N S I O ND G D T M L ( +A) TL E A S TK K .

C K D G HC
S K D G MCS K D G M CS K O G H CS K D G MCSK O G M S
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
.........................
*************
S U G R O U T I N EC K D G M S( T tI Y O R K v W O R K t D G D T M S )

T H I SS U B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E S O F T H ES T A N D A R D
S T A T EG I B E SE N E R G I E SI N M A S S U N I T SW I T HR E S P E C T TO T E M P E R A T U R E .
R E F E R E N CE O U A T I O N (11.9.13).

INPUT
T - TEMPERATURE.
C G SU N I T S - K
IWORK - A R R AOYI FN T E G EIRN T E R N AWL O RSKP A C ET .HIEW O RAKR R A Y
I S I N I T I A L I Z E D BY T H EC A L LT OS U B R O U T I N EC K I N I T .
D 1 M E h ; S I O NI I 4 O R K ( *AI LT E A S LT E N I W KS. E EC K I N I FT O R
D E T A I L S O NT H Ek E O U I R E DL E N G T HO IFW O R K .
WORK - A R R AGYRFE AI N
L TERNAL WORK S P A CTEH.WEO RAKR R A Y IS
I N I T I A L I Z E D B YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I Y E N S I O NW O R K ( *A) TL E A S TL E N W K . S E EC K I N I TF O R
O E T A I L S C:4 T H ER E O U I R E DL E N G T HO F WORK.

OUTPUT
DGOTMS - A R R A Y O F P A R T I A LD E R I V A T I V E S O TF H S
ETANDARDSTATE
G I B D FS R E E N E R G O
Y TF H K
ESKPECIE; I N M A S SU N I T SW I T H
R E S P E C T OT E M P E R A T U R E .
CGS U N I T S -
ERGS/IGM*K).
D I M E N S I O N O G D T M S ( *AILTE A S KT K .

t KOHML CKDHHL C KDHML CCYKDDHHMHLL CKOHHL

.....................................
.........................
*+*********.*
SUBROUT I N E C K D H M L ( T t I WORK t WORK t D H D T Y L I

T n I s S U B F t O U T I NR
E E T U R I ; TS H PE A K T I ADL E R I V A T I V S OF T H E
E N T H A L P I E S I N M O L A RU N I T SW I T HR E S P E C T OT E W P E R A T U R E .
REFRENCEOUATION (11.9.2).

INPilT
T - TEHPERATURE.
C G SU N I T S -
K
IWORK - A R R A OYIFN T E G E IRN T E R N AWL O R SK P A C ET.H IEW O R AK R R A Y
I S I N I T I A L I Z E D BY T H EC A L LT OS U B 2 O U T I N EC K I N I T .
D I M E N S I O NI w O R K ( *AI TL E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L S O NT H ER E O U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y OF R E AI LN T E R N A L WORK S P A CTEH.WEO RAKR R A Y IS
I N I T I A L I Z E D B YT H EC A L L T O S U B R O U T I N EC K I N I T .
DIr4ENSION W O R K ( *AI LT E A S LT E N W KS. E C
E K I N I FT O R
D F T CI L SC NT H EF t E O U I R E DL E N G T H O F WORK.

OUTPUT
DHDTML - A R R A Y O F P A R T I A LD E R I V A T I V E S OF T H EE N T H A L P I E S
O FT H EK KS P E C I E S I N M O L A RU N I T SW I T HR E S P E C TT O
TEMPERATURE.
C C SU N I T S -
ERGS/(HOLE*Kl.
D I M E N S I O N DHDTML ( * I A TL E A S TK K .

111
C K D H MCSK D H MCSK D H MCSK D H MCSK D H H S CKDHMS
.....................................
.........................
*************
SUBROUTINC
E K D H M (ST I I W O R K I W O R K I D H D T M S I

T H I S S U B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E S OF T H E
E N T H A L P I E SI NY A S SU N I T S WITH R E S P E C T T O T E M P E R A T U R E .
REFERENCEOUATICN (11.9.9).

INPUT
T - TEMPERATURE.
C G SU N I T S - K
IWORK - A R R A Y O F I N T E G EIRN T E R N A L WORK S P A C E . THE I W O RAKR R A Y
IS I N I T I A L I Z k D i3Y T H EC A L L TO S U B R O U T I f i ! E
CKINIT.
DIMENSION I W O R K ( *A) L1 E A SLf C N I W KS. E E
CKINIT FOR
D E T A I L SO N1 H ER E Q U I R E DL E N L T I I OF I L D R K .
WORK - A R H A Y OF k E AI N L TERNAL WORK S P A C E . T H E k O RPKR R A Y IS
I N I T I A L I Z E D BY THE C A L L T O S U B R O U T I N E C K I N I T .
D I M F N S I O N W O R K ( * ) 4 LT E A S LT E N W KS. E E CY.INiT FOR
D E T A I L S O N T H E R t Q U l R E OL E N G T H OF WORK.

OUTPUT
DHO-lMS - A R R A Y O F P A R T I A LO E R I V A l I V E S OF T i J E N T H A L P I E S
Ctf T H EK KS P E C I E S I N M A S S U N I T S WITH R E S P E C T TO
TEMPERATURE.
C G SU N I T S - EHGS/(GM*K).
D I M k N S I U N OHD!MS(*) dl' L E A S i hK.

C K O P PUDCC C K D C K UI'UC CK O P D C r,F.DPOC CKDpDC

*********9,**.***********************
*******n**.****u*********
*************
S U B R O U T I N EC K O P O C (RHOITICI IWORK~WORKIOPOC)

T H I S S U B R O U T I N Ef i E T U R N ST H EP A R T I A D
L ERIVATIVE OF T H I
PRESSURE WITH 9ESPECT T O T HM E OLAR CONCENTRATIONS
G I V E TNHME A SDS E N S I TTYE M P E R A T U RAEN D MOLAQ C O N C E N T R A T I O N S .
R E F E R E N C EE Q U A T I O N ( 1 1 .7.151.

INPUT
GHO - MASS OENSITY.
C G S UNIT: - GM/CM**3.
T - TEMPERATURE.
CGS U N I T S - !(
c - M O LCAORN C E N T R A T I O N S O F THC SKPKE C I E S .
C G SU N I T S - MOLC/iY**3
D I M E N S I O N C ( * ) A LTE A S KT K .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L WORK S P A C ET .H E IWORK ARRAY
I S I N I T I A L I Z E D B TY H CE A L L T O S U B R O U T I N EC K i N l T .
D I M E N S I O NI W O R K ( * A) TL E A S TL E N I W K S. E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF IWORK.
WORK - A R P A Y O F 9 E AI lN. T E R N Ah L0 R K Sf'4CE. T H E WOR AK
RRAY IS
I N I T I A L I Z E DB YT H EC A L L T O S U B R O U T I N EC K I N I T .
DIMENSION "f3kK(*l 4 1 L E A S LT E N W KS. E E CKINIT FDV
D E T A I L SO NI H EG E O U I R E DL E N G T H OF WOKK.

OUTPUT
DPDC - A R R A Y OF P A R 1T 4 DL E R I V A T I V E S OF i H PE R E S S U R E
H I T H R E S P E C T TO T H E MOLAR COYCENTRATIONS OF
THK ESKPECIES.
C G SU N I T S - DYNES*CM/MOLE.
D I M E N S I O N D P D C ( *A)LTE A S KT K .

112
DPQX
C K D P D XC K d P D XC K O P O C
X K D P D XC K D P D X
*************a***********************
*+**C*L*****fr*C+4*******
*+***********
S U B R O U T I NCEK D P D X (RHO~TIX,IWORK.W~RK,DPDX)

T H I SS i l B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E S OF THE
P K E S S U R EW I T HR E S P E C T OI Y O L EF P A C T I O N SG I V E NM A S SD E N S I T Y ,
T E M P E R A T U RAEN M D C LFER A C T I O N SR. E F E R E N CEEQ U A T I O N I 11.7.141.

INPIJT
RHO - M AD SE SN S I T Y .
C G SU N I T S - GM/CM**3.
T - TEMPERATURE.
C G SU N I T S - K
X - H OFLREA C T I OTO
C G SU N I T S
SNKHFPSKEE C I E S .
- NONE.
DIMENSION x ( * : h.r L E A S T KK.
IWORK - A S R 3 .OYI FN T E G EI RN T E R N A L W O RSKP A C TE U.I W
E O RAKR R A Y
I SI N I T I A L I Z E D BY T h EC A L L 10 S U B P . G U T I N EC K I N I T .
DIMENSION I W D R K ( *A) LT E A S LT E N I W KS. E E
CKINIT FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y OF R E AI N L TERNAL WORK S P A CTEHW . EO RA KR R A Y IS
I N I T I A L I Z E D BY T H E CALL T O S U B R O U T I N 'E, K I N I T .
D I Y E N S I O I J W O R K l * ) A LTE A S LTE N W KS. E C EKINIT FOR
D E T A I L SO N T H E R E Q U I R E DL E N G T H OF W O R K .

OUT PUT
DPDX - A R R AOYPFA R T I ADL E K I L A T I V E S OF T HPER E S S U R E
w r . r H R E S P E C T T O T H E M O L E FRACTICNS OF T t I E K K
SPECIES.
C C SU N I T S - DYNES/CM**2.
D : H E N S I O ' \ I D P D X l *A) LT E A S K
TK.

KtiPDC
Y K O P DC
YK D P OC
YKDPDY
CKDPDY
CKDPDY
I**+*+*rb*C+4+***+***************'~***
.........................
*+***.*+*****
S U 9 R O I I T I NCE K 0 1 ' U Y ~RHO~T~Y~IHORK,WORK,O-DY1

THI S S U B R O U TI N [R! E T U R N ST H E" A R T I A LD E R I V A T I V E S @F PRESSURE

H I T H R E S P E C T T3 H E
M A S SF R A C T I O N SG I V E NT H EM A S SD E N S I T Y ,
T E M P E R A T U RAENMD A SFSR A C T I O N SR.E F E R E N CEEQ U A T I O(N1 1 . 7 . 1 3 1 .

I NP U T
RHO - M4SS D E N S I T Y .
C G SU N I T S - GM/CM**3.
T - TEMPERATURE.
C G SU N I T S - K
Y - A R R A Y O F M.'SS F R b C T I O N S OF T H S
KPK
EECIES.
C G SU N I T S - FtONE.
D I M E N S I O NY l * 1A TL E A S TK K .
IWORK - A R R AOYI FN T E G EIRN T E R N A L WORK S P A C E TH. IE
W O RAKP . R A Y
I SI N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N F C . KINIT.
D I M E N S I O NI W O R K ( *Al TL E A S TL E N I W K S. E EC K I N I T FOR
D E T A I L SC NT H ER E Q U I R E DL E N G T HO FI H O R K .
WOilK - A R R A Y OF R E AI N L TERNAL WORK S P A C E . T t i E W O RA KR R A Y I S
I N I T I A L l L E DB YT H EC A L LT OS U a R D U T I N EC K I N I T .
DIECNSION W O R K I *A) LT E A S LT E N W KS. E C
EKINIT FOR
D E T A I L SC NT H Ef i E P U I R E 0L E N G T H OF WORK.

OUTPUT
DPOY - A R R A Y O F P A R T I ADL E R I V A T I V E S OF T HPER E S S U R E
WITH RESPECT 'ro
THE M A S S FRACTION> OF T H E K K
SPEC I ES.
C G SU N I T S -DYNES/CM**2.
D I M E N S I O N D P D Y ( *A)LT E A S T KK.

113
 OPT CK PTC CKD C CCC
KC
KK
DK
DD
PD
PP
TP
TC
TC
TCC
**b********C*****t*******************
****+**c***~***a*********
*********a***
S U B R O U T I N EC K D P T C ( R H O v T + C +I W O R K t W O R K g D P D T l

T Q I S S L J B R O U T I NRE F T U f i F I S THE P A R T I A D
L ERIVAT!VE OF T HP EPESSURE
U I T h9 E S P E C TT OT E M P E R A T U R EG I V E N T H E M A S SD E N S I T YT, E H P E R A T U Q C
A Y D M O L hCRO N C E N T R P T I O N SR.E F E R E N CEEO U A T I O N (11.7.12).

I NPUT
RHO - MAD SE SN S I T Y .
CGS UNITS -
GM/CM+*?.
T - TEYPERATURE.
C G SU N I T S -
-
h
C MOLAC RONCENTR&TIONS O F T H E K KS P C l E S .
C G SU N I T 3 -
MOLE/CN**3
D I M E N S I O N C ( + l A LTE A S KT K .
IWT":K - A R R A Y O F I N T E G E IRN T F R N A L WORK S P A C E . T H E I W O RAKP R A Y
IS 1 N l T l A L I : E DB Y T H E C A L L T O5 U B l : Z U T I N EC K I N I T .
[ ; I H E N S I O INH O R K ( +AILTE A S LTE * . ( I W K . SEE C K I I J i ? FOR
D E T A I L SO N T H E R E C L J I R E D L E N G T I - 1 OF I W C R K .
WORK - A R R A Y O F R E A L I N T E R N A L WORK S P A CTEH. E WORV. A P R A Y ; j
I N I T I A L I Z E D Y Y THE C A L L 7 0 S C S R O C I ' T I N E CKINIT.
D I M E N S I O N W O R K ( * I AT LCclT,T L E F l i J KS. E C EKIf~.;I1 FOR
U E T A I C S 'IN T H E I;EOIJlr?ED L E N G T O H*F: U K K .

OUTPUT
9PDT - PARTIAL DERIVATIVt UF THE P R E S S U RWEI TRHE S P E C T
TO TEMPERATURE.
C G SU N I T S - DYNES/(CM**2*Kl.

CX. K D i ' TCXK O P T XS K D P T XC K U P T XC K D P T X

t ~ t * C Y C f * * + * 9 + * * * h * * * * * * * * * * * * * * * * * * *
C * + . C L * * f ~ t + * ~ * * * * * * * * * 4 +

b++*4Ph*++***

S U H R 2 I J T I N EC K I ) P T k IRtl(1,l ,X,IWOKYIWORK,DPDTI

INPUT
RHO - M AD SESNS1 TY.
C G SU N I T S -
GM/CM++3.
I - TEMPERATURE.
C G SU h ( I 1 S K -
X .- HOLE F R A C T I C N S O F 1 H E 5KPKE C I E S .
CGS UNITS -
&ON.
D I M E N S I O N X ( * ) A LTE A S KT K .
IWORK - A R R A Y O F INTEGER I N T E R N A L W O R K S P A C E . T H E IWORK ARRAY
IS I N I T I A L I Z E D BY THE C A L L T O S U B R O U T I N EC K I N I T .
D!!4EI:!;lON I W L ) H K i * ) A r L E A S L? E N I W K . S E E C K I N I TF O R
D E T A I L SO N THE R E Q U I R E D L t N G T t i [If I 9 U R K .
WJRK - A R R A Y O F R E 4 . L I N T E R N Ah LO RSKP A C E .
I N I T I A L I Z E D BY T H EC A L L
T H E WORK A R R A Y It.
T U S U B R O U T I N EC K I N I T .
D I M E N S I O N W O R K ( * ) ALTE A SL1E N W K . S E E C K I N I T FUR
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF WORK.

OUTPUT
DPDT - P A R T I AUI .F R I V A T I VOETFHPER E S S U K E
T OT E I l D l i R AT U R E .
WITH R E S P E C T

C G 5 I.JN175 -DYNES/(CH**Z*KI.

114
1

CCKCKDCKDCFKDPK
.DPTDPTYPTYPTYTYY C K D IY
.....................................
.........................
***********a*
S U B R O U T I NC
EKDPTY (RHO,TIY,IWORK,WORKIDPDT)

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D L ERIVATIVE 9F T H PE R E S S U Q E
W I T HR E S P E C T OT E M P E R A T U R EG I V E NT H EM A S SD E N S I T YT, E M P E R A T U R E
A NM0A SFSR A C T I O N SR .E F E R E N CEEO U A T I O N (11.7.10)

INPUT
-
RHO

T -
HDAESPS! S I T Y .
C G SU N I T S
1EMPERATURE.
- GM/CM**3.

CGS U N I T S - K
Y - A R K C Y OF M A FS RS A C T I O N S O F T HSK PKE E C I E S .
CGS u u I T s - NONE.
. 3 I M E N S I O NY ( *A) TL E A S TK K .
IWORK - A R R AOYI FN T E G EIRN T E R N AWL O RSKP A C ET .HI EW O RAKR R A Y
IS I N I TI A L I Z F D B YT H EC A L LT OS U E R O U T I N EC K I N I T .
D I Y E N S l O NI W O R K I * A) TL E A S TL E N I W K S. E EC K I N I T COR
D E T A I L SO NT H EH E O U I R C DL E N G T HO FI d O R K .
WORK - A R R ALYRl FE AI NL T E K N A L WORK S P A CTEHW . EO RAKR R A Y I S
I N I T 1 4 L I L E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
3INENSION W O R K ( *A) LT E A S LT E N W KS. E E
C K I N I FT 0 3
D E T A I L SO NT H ER E O U I R E DL E N G T HO F WORK.

OUTPI':
DPtiT - P A R T I ADL E R I V A T I V E c7F T HPER E S S c ; n t ' WITH RESPECT
T OT E W P E R 4 T U R E .
C G SU N I T S - 2';;vES/(CP**Z*K).

I-KL)P';C CK G R D L O R DC
CKCK OR G C CKGRDC CKDRDC
.....................................
.........................
*****+*******
S U B R ( ? U T I N EC K D R D C( P t T , CI,W O R K I W O R K I D R H O D C )

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D
L ERIVATIVES OF T H M
E ASS
O E N S I T YW I T HR E S P F C T OT H EM O L A RC O N C E N T R A T I O N SG I V E NT H E
P R E S S U R ET *E M P E R A T U RAENMDO L ACRO N C E N T R A T I O N R
S .E F E R E N C E
E Q U A T I O N( 1 1 . 7 . 9 1 ?

? NPUT
P - PRESSURE.
CGS U N I T S - DYNES/CM**Z.
T - TEMPERATURE.

C - CCS U N I T S - K
M O LCAORN C E N T R A T I OTSOKNHPFKSEE C I E S .
C G SU N I T S - MOLE/CM**3
D I M E N S I O N C ( * ) A LT E A S KT K .
IliDfiK - A R R A Y OF I N T E G E IRN T E R N A L WORK S P A C ET .HI EW O RAKR R L Y
I SI N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *A) TL E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L SO NT H ER E O U I R E DL E N G T H OF IWORK.
WORK - A R R A Y O F R E AI LN T E R N A L WORK S P A CTEHW . EO RAKR Q A Y IS
I N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E C
EKINIT FOR
D E T A I L SO N T H E R E Q U I R E DL E N G T HO W F ORK.

OUTPUT
DRHODC - A R R A YO FP A R T I A LD E R I V A T I V E S OF T H EM A S SD E N S I T Y
W I T HR E S P E C T OT H EM O L A RC O N C E N T R A T I O N S 3F T H E
KKSPECIES.
C G SU N I T S - GM/HOLE.
DIMENSION O R H O D C ( *A) LT E A S K
TK.

115
C K D R D XC K D R D XC K D R D XC K D R D XC K C R D X CKDRDX
.....................................
.........................
***********+*
S U B R O U T I N CE K D P O X (PIT,X,IWORK,WORK,DRHODXI

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D
L E R I V A T I V E SO FT H EM A S S
D E N S I T YW I T HR E S P E C TT OT H EM O L EF R A C T I O N SG I V E NT H EP R E S S U R E t
T E M P E R A T U RAENMDO LFER A C T I O N SR .E F E R E N CEEO U A T I O N (11.7.81.

INPUT
? - PRESSURE.
C G SU N I T S - @YNES/CM**Z.
T - TEMPERATURE.
C G SU N I T S - K
X - M OFLKEA C T I O N S O F T SK HPKEE C I E S .
C G SU N I T S - N7NF.
D I M E N S I O N X ( *A) LT E A S KT K .
IHIIRK - A R R AOYI FN T E G EIRN T F R N A L WORK S P A C ET .HI EW O RAKR R A Y
I S I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
O I H E N S l O N ? W O R K ( * ) A LT E A S L7 E N I W KS. E EC K I P J I T FOR
D E T A I L SC NT H ER E Q U I R E DL E N G T H OF IWORK.
WORK - A R R A Y OF R E AI NL T E R N A L WORK S P A CTEHW . EO RA KR R A Y I S
INITIALIZED B Y THE C A L L ro SUHROUTINE CKINIT.
DIMENSION W O R K ( *A) LT E A S T LEhWV;. S E EC K I N I T FO9
D E T A I L S O i l T H E R E O 3 I P , E D L E N G T H OF W O R Y .

OUTPUT
DRHGDX - ARRAY O F P A R T I A LD E R i V A T I V E SO FT H EM A S SD E N S I T Y
WITH R E S P E C T T O T H E M O L E FRACTICNS OF 'rHE K K
S P E C I ES.
C G SU N I T S - GV/CM**3.
DI MFNSION D a t i c m x ( * I A T L E A S T K K .

C KCD. K
FUDY
R D YD Y C KC
DKRC
DKRD R
YD Y C KORDY
.....................................
.........................
********e****
SUBROUTINC
EKDRDY (PlTlY,IWORK,WORK,DRnOOY)

T H I S U B R O U T I N ER E T U R N S THE P A L T I A ID. F P I V A T T V E S Or T HME A S S

D E N S I T YW I T HR E S P E C T O MASS FRACTIONS GIVEN PRESSURE,
T E H P L Q b 7 U R EA N D ' 4 4 5 s F R A C T I O N SR. E F E R E N C E O l J A TI O N( 1 1 . 7 . '1.

INPUT
P - PRESSURE.
CGS U N I T S - DYNES/CM**Z.
T - TEMPERATURE.
C G SU N I T S - K
Y - ARRAY OF MAS FR SACTIONS OF T H K
SEK
PECIES.
C G SU N I T S - NONE.
D I M E N S I O NY ( *Al TL E A S TK K .
IWDRK - A R R A Y OF I N T E G EIRN T E R N AWL 0 4SKP A C ET.HIEW O RAKE R A Y
I SI N I T I A L I Z E DB YT H EC A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( * AI TL E A S TL E N I W K S. E EC K I N I T FOR
D E T A : L SC NT H ER E O U I R E OL E N G T HO IFW O R K .
WORK - A K F b 4 Y O F O E A L I N T E R N A L WORK S P A CTEH. E WORK A R R A Y IS
I N I T I A L I Z E @ B TY H C EALL T O S U B R O U T I N EC K I N I T .
D I M E N S I O N W O R K ( * ) A LT E A S LT E N W KS. E C EKINIT FOR
G E T AI L SC NT H ER E O V I R E DL E N G T H OF WORK.

OUTPUT
DRHODY - A R R A Y O F P A R T I A LD E R I V A T I V E S GF T H EM A S SD E N S I T Y

.
WITH R E S P E C T OT H EM A S SF R A C T I O N SO FT H EK K
SPEC I ES
CGS U N I T S - GM/CH**3.
D I M E N S I O ND R H O D Y ( * I A TL E A S TK K .
C Y O R TCCK D K TCCK D R TCCK D R TCCK D R TCCK D A T C
***9*********************************
.........................
I************
S U B R O U T I NC
EKORTC (P,T,C,IWORKTWORKTDRHODT)

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E O F T HM EASS
O C N S I T YW I T HR E S P E C T OT E M P E R A T U R EG I V E NP R E S S U R E ,
T C M P E R A T U RAENM D O L ACRO N C E N T R A T IOY. R E F E R E N CE O U A T I O N
(11.7.61.

I NIUT
P - PRESSURE.
C G SU N I T S - DYNES/CN+*Z.
*
- TEMPERATURE.
CGS U N I T S - K
i -. M O LCA O R N C E N T R A T I OTO SNKHFPSKEE C I E S .
C G SU N I T S - HOLE/CM**3
D I M E N S I O NC ( *A) TL E A S TK K .
IWORK - A H R A Y O F I N T E G E IRN T E R N A L W O RSKP A C TE H
.I W
E O RAKR R A Y
I S I N I T I A L 1 Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
O I V E N S I O NI W O R K ( *AI TL E A S TL E N I W KS. E EC K I N I TF O P
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W C R K .
WORK - A R R AOR YFE AI NL T E R N A L WORK S P A C TE H .WEO RAKR R AI S
Y
I N I T I A L I Z E DB YT H EC A L L T. OS U B R O U T I N EC K I N I T .
D I M E N S I O NH O R K ( *Al TL E A S TL E N W KS. E EC K I N I TF O R
D E T A I L SO NT H ER E O U I R E DL E N G T H OF W O R K .

OUTPUT
DKIiODT - P A R T I A LD E R I V A T I V EO FT H EM A S SD E N S I T YW I T HR E S P E C T
TO TEMPERATURE.
CGS UNITS - GM/(CM**3*Kl.

C K O R T XC K D R T XC K O R T XC K D R T XC K D R T X CKDR1 A
C***************b********************
**********ro+************
*************
SUP.RDUTINE CKORTX IP~T,X,IWORK,WORK.DI~~~O~TI

T H I S S U B R O U T I N ER E T U R N ST I iPf A R T I A LO E R I V A T I V E OF T HM
E ASS
D E N S I T YW I T HR E S P E C TT OT E M P E R A T U R EG I V E NP R E S S U R E T
T E M P E R A T U RAENMD O LFER A C T I O N S4 .E F E R E N CEEO U A T I O N
(11.7.5)

INPUT
P - PRESSURE.
C G SU N I T S - DYNES/CH**Z.
T - TEMPERATURE.
C G SU N I l S - K
X - M O L E FRACTIONS O F T H E K K SPECIES.
C G SU N I T S - NflNE.
D I M E N S I O NX ( *A) TL E A S TK K .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L W O RSKP A C E
TH.I E
W O RAKR R A Y
IS I N I T I A L I L E D BY T H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O II IW O R K ( *AI LT E A S LT E N I W KS. E E
C K I N I FT O R
D E T A I L SO NT H ER F O U I R E DL F N G T H OF IWORK.
WORK - A R R AOYRFE AI N
L TERNAL WORK S P A C TE H . E WORK A R R A IYS
I N I T I A L I Z DB Y T H E C A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( * A) TL E A S TL E N W KS. E EC K I N I TF O R
D E T A I L SC NT H ER E O U I R E DL E Y G T HO F WORK.
c

OUTPUT
DRHODT - PARTIAD L E R I V A T I V EC FT H EM A S SD E N S I T YW I T HR E S P E C T
TO T E M P E R A T U R E .
C G SU N I T S -GY/ICM**3*K).

117
C V , ? R TCYK O R T C
YKORTY
C K D R T YC K D R T Y SKDRTY
.....................................
.........................
*****+*******
S U B R O U T I N EC K O R T Yl P r T , Y rI W O R K ~ V O R K ~ D P t i O O T I

T H I SS U B R D U TI N R E T U R N ST H EP A R T I A LD E R I V A T I V EO FT H EM A S S
D E N S I T YW I T HR E S P E C T T O T E M P E R A T U R EG I V E NT H EP R E S S U R E o
T E M P E R A T U RAEN M D A SFSR A C T I O N SR. E F E R E N CEEQ U A T I O (N1 1 . 7 . 4 1

INPUT
P - PRESSURE.
CGS U N I T S - DYNES/CM**2.
T - TEMPERATURE.
C G SU N I T S - K
Y - A R R A Y O f M A FS RS A C T I O N S OF T KSt iKPt E C I E S .
C G SU N I T S - NONE.
C I M E N S I O NY I * t AT L E A SKT K .
IWORK - A R R A Y OF I N T E G E IRN T E R N A L WORK S P A C E . T H E I W O RAKR Q A Y
I SI N l T l A L I L E D BYTHE C A L TL OSUBROUTINE CKINIT.
DIMENSICIN I W O R K ( *A) LT E A S LT E N I W KS. E ECKIPJIT FOR
D E T A I L S ON T H ER E P U l R E D L E N G T HO FI W O R K .
WORK - A R R A Y O F 9 E AI LN T E G N A L WORK S P A C E . .THE W O i l K A P R A Y IS
INlTIALi:Z3 B l T H EC A L L T O S U B R O l J T I N EC K I N I T .
D S ' I E N S I O N WORI;I*! A LT E A S LT E N W KS. E ECKINIT f J R
D E T A I L SO NT H ER E Q U I R E 0L N G T H OF WORK.

OUTPUT
DRHOOT - P A R T I A LD E R I V A T I V E O f i H E MASS DENSITW
Y l T IRI E S P E C T
TO TEMPERATURE.
CGS UNITS - Gh/lCM**3*K).

CK
CDK
CSO
KCM
O
SKM
LSDM
LS LH L C K O SML CK9SML
****+t****+***+r*r*+~***********~*~**
+*++s*+rr4**Qr*+4+*9*****
* * * * + 0 * * * * * ~ *

S U B R O U T I N EC K O S M L I T,IWOKK~WUSK~OSDTYLI

T H I S U B R O U T I N ER E T U R N S THE P A R T I A LD E R I V A T I V E S OF THE
STANDARS DT A TE N T R U P I E S i N HIJLAR
UNITS WITH RESPECT TO
T E M P E R A T U R ER.E F E R E N * .f FQ U A T I ; ) I I ( 1 1.9.31.

INPUT
T - TEHPERATURE.
CGS U N I T S - K
IWORK - A R R A Y OF INTEGER INTERNAL K O R K S P A C E . THE I W ~ K~ P S A Y
IS I N I l I A L I L E D bY T H EC A L LT OS U B R O U T I N EC K I N I ' I .
D I M E N S l O N I W D R K ~ * ) A i L E A S LT E N I W KS. E E CKINIT FOR
D E T A I L SG N 1 H E R O U I R E UL E N G T H OF I W O R K .
WORK - A R G A Y O F R E AI N L TERNAL WORK S P A C T H. E WORK A R R A Y 1 5
I N I T I A L I Z E DB YT H EC A L L 10 S U B R O U T I N EC Y I N I T .
DIMENSIC!W N O R K ( *A)LTE A S LTE N W K . S E E C K I N I TF O ?
D E T A I L SC NT H E R E O l J l H E O L E N G T H O F WORK.

OUTPUT
OSDTML - A R R A YO FP A f ! T I A LD E R I V A T l V t S OF T H SE T A ! . I O A R S
E N T R O P I E S O F T H E KK S P E C I E S I N M O L A RU N I T SW I T H
DT A T E

R E S P E C T OT E M P E R A T U R E .
C G SU N I T S - ERGS/lYOLE*K**21.
D I M E N S I O N O S D T H L ( ~ ) ALTE A SKTK .

118
C Y D SCMK SD SCMKSD SCYKSD SCMK SD S M S S M S CKD
***********+**t**+*******************
++****+******************
+************
S U S R O U T I NC
E K D S M (ST . I W O R K I W O R K I D S D T M S l

THISUBROUTINE RETURNS THEP A R T I AD LEKIVATIVES OF THE

S T A N D A R DS T A T E N T R D P l E S I N M A S SU N I T SW I T HR E S P E C T O
T E M P E R A T U RREE. F E R E N CE EO U A T I O( 1N1 . 9 . 1 0 1 .

INPUT
T - TEMPERATURE.

IWORK -
CGS U N I T S - K
A R R A Y OF I N T E G E IRN T E R N A L WORK. S P A C ET .H E TWORK A S P A Y
I S I N I T l A L l Z E D B YT H EC A L TL OS U R R O l l T I h l EC K I N I T .
D I M E N S I @ NI W O R K ( *A) TL E A S TL E N I W KS. E E C K I N I T FUR
D E T A I L SO NT H CR C - J U I R E DL E N G T HO FI U O R K .
WORK - A R R A Y OF R E AI NL T E R N A L WORK S P E . CTEHW . EO RA KR R A Y IS
I N I T I A L I Z E D BY T H EC A L TL OS U B R O U T I N EC K I N I T .
DIMENSIOW N O R K ( *A)LTE A S LTE N W K . S F E C K I M I FT O R
O F T A I L S C N T H E R E O U I R E D L E N G T H OF WORK.

OUTPUT
DSDTMS - A R R A YO FP A R T 1 AL D E P I V A T I V E SO FT H ES T A N D A R DS T A T E
ENTROPIES OF THK ESKPECIES I N M A S SU N I T S WITH RESPECT
TOTEYPERATURE.
C G SU N I T S -ERGS/(GM*K**21.
D I M E N S I O N D S D T M S I *A)LTE P . SKTK .

CKDTC CKDTC CKDTC CKDTC CKDTC CKDTC

**********************?.4*************
.........................
******tn*****

SUBROUTINC
EKOTC
IT.C,IWORK,HORK,OWOir)

l H ! S S U B R O U T I N RE E T U R N TS H PE A R T I A DL E R I V A ' I I V E S OF THE MOCER

P R O D U C T I O NR A T E S OF T H ES P E C i E S M I JH R E S P E C T T OT E Y P E R A T U P E
G I V TNHTEE M P E R A T U RAENVDO L ACRO N C E I J T R A T I O N SR.E F E R E N C E
E Q l J A T I O N (I1.10.1I.

INPUT
r - TEMPERATURE.
CGS U N I l S - K
C - M O LCAOR N C E N T R A T I O N S
CGS U N I T S - *(OLE/CM**3
O F T H E KY, S P E C I E S .

D I M E N S I O N C ( * l A LTE A S KT K .
IUORK - A R R AOYI FN T E G EIRN T E R N A L WORK S P A C ET .H E IIlORK ARRAY
I: I N I T I A L I L E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O INW O R K ( *AI LT E A S LT E N I W K . SEE C K I N I T FOR
D E T A I L SO NT F ER E Q U I R E DL E N G T HO FI W O P K .
WORK - A R R A Y O F R E AI LN T E R N A L WORK S P A CTEHW . EO RAKR R A Y IS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
O l Y E N S l O NW O R K ( *A) TL E A S TL E N H KS. E EC K I N I T FOR
D E T A I L SO NT t ? ER E P U I R E OL E N G T HO F WOkn.

OUTPUT
DWDTC - A R R AO Y PF A R T I ADL E R I V A T I V E O
S TF H M
E J L A PR R O D U C T I O N
R A T E S O F T H EK KS P E C I E SW I T HR E S P E C T OT E M P E R A T U R E .
M O L A RC O N C E N T R A T I O N SH E L D FIXED.
CGS U N I T S - MOLE/(CM**3*SEC*KI.
D I M E N S I O N D W D T C ( *AI LT E A S KT K .

119
 C K DCT KX D T X P CP
K DCTKXDPCTKXDPCTKXDPT X P
.....................................
***********+**+******O*+f
************+
S U B R O U T I N EC K D T X P( P v T v X qI W O R K q W O R K , D W D T P X l

T H I SS U B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T l V E S O F T HM E OLAR
P R O D U C T I O NR A T E S OF T H ES P E C I E SW I T HR E S P E C T T3 T E M P E R A T U R E
G I V E N T H E P R E S S U RAEN M D O LFER A C T I O N SR. E F E R E N CEEQ U A T I O N
~11.10.11.

I NPUT
P - PuESSURE.
CGS U N I T S - DYNES/CM**2.
T - TEMPERATURE.
C G SU N I T S - K
X - M OFL hEA i T I C N S OF S T6HPKE C I E S .
C G SU q I 7 S - NONE.
D I M E N S I O N X ( + ) A T L E A SKT K .
IWORK - A R R A Y OF I N T E G E IRN l E K N A L W O RSKP A C ETH. IE
W O RAKR 9 A Y
I S I N I T I A L I Z E D 6Y THE C A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O NI W f l R K ( *Al TL E A S TL E N I W KS. E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E ILI E N G T H OF I W O R K .
SORK - A R R A Y O f R E AI LN T E R N A L WORK S P A C TE H.WEO RAKR R A1Y5
I N I T l A L I L E D B TYH CE A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( * ) A T L E A S LT E N W K . S E EC K I N I T fU2
D E T A I L SC NT H ER E O U I R E CLI E N G T H OF WORK.

WJTPllT
DWDTPX - ARRAY O F O A R T I AU L ER!VATIVES O TF H E
MDLAR
P R O D U C T I O N ~ A I E SLIF r H E K K SPECIES WITH RESPECT
113 T E H P E R k T d h i . i d i S S U R AE N HD O L FEF . A C T 1 O N S !iELD
FIXED.
iGS W l I S -M U L E / ( iM**3*SEi*Kt.
D I M E N S I O N O r r b r P X ( * i AT L E A S T KU.

cCKYoDr Tx Xa R C K Or XR CKOTXR CKDTkl CKOTXR

**+r**+***rrLr***********.?~*******~***
a****+*+**4**************
*************
S U R R O l l T I NC
EKDTXK lRt~i)r'~t~qlIk'ilKKtril)iiK~C)ilDTkXl

INPUT
RHO - M AOSESN S I T Y .
CGS U N I T S - GM/CM+*3.
T - TEMPERATURE.
CGS U N I T S - K
X - M OCLREA C T I O N S OF TliE K K SPECIES.
C G SU N I T S - NONE.
DIMENSION X ( *A) LT E A S K
TK.
IWORK - A R R A Y OF I N T E G E IRN T E K N A L WrJKK S P A C E . T H E I W O KAKR R A Y
I SI N I T I A L I Z E D BY ':HE C A L L T O S U B R O U T I N EC K i N I T .
D I M E N S I O N I W C R K : * ) ALl E A S TL E N I W K S. E EC K I N I T FOR
D E T A I L SO N THE R E - O U I R E D LENGTH OF IWORK.
WORK - A R R AORYFE AI bL i T E R N A i HCRK S P b CTEH.WEO RAKk Q P . y I S ,
I N I T I A L I Z E D BY T H E C A L L T O S U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E C
E K I N I FT O R
D E T A I L SO NT H E R E Q U I F . E D L E N G T H Of' W O R K .

OUTPUT
D W D T R X -. A R R A Y OF P A R T I A LD E R I V A T I V E S OF T H M
E OLAR PRODUCTION
R A T E S OF T H EK KS P E C I E SW I T HR E S P E C TO TT E M P E R A T U R E .
D E N S I T YA N DM O L EF R A C T I 3 NH E L DF I X E D .
C G SU N I T S - MOLE/(CH**3*SEC*Kl.
D I M E N S I O ND W D T R X ( * I A TL E A S T KK.

120
 C KCDKTDYT Y P P C KCDKCTDK
YTDYTPY P P CKDTYP
.....................................
*********************10****
*************
S U B R O U T I NC
EKOTYP (P,T,YeIHORKeWORKeDWDTPYl

THISUBROUTINE RETURNS THE P A R T I AD

L ERIVATIVES O TF H E
MOLAE
P R O D U C T I O NR A T E SO FT H ES P E C I E SW I T HR E S P E C T T O TEMPERATURE
G I V E TN H PE R E S S U R ET, E M P E R A T U R AE N M D A S FS R A C T I O N S .
R E F E R E N C EE O U A T I C l (NI i . l O . 1 ; .

INPUT
P - PRESSUR E.
CGS U N I T S - DYYES/CM**2.
T - TEMPERATURE.
CGS I J N I T S - K
Y - A R RM O
AY A
F FS RS A C T I O N S OF T S K
H PKE E C I E S .
CGS U N I T S - NONE.
D I M E N S I O NY ( *Al TL E A S TK K .
IWORK - A R R AOYI N
F T E G EI RN T E R N AWL O RSKP A C ETH. IE
W C I RAKR R A Y
I S I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSION I W O K K l +AlLI E A S LT E N I W KS. E E C K I N I FT O G
D E T A I L SC NT H ER E G U I R F DL E N G T HO FI W O R K .
WORK - A R R AORYFE AI NL T E R N A L WORK S P A CTEHW . EO RAKR R A Y IS
I N I T I A L I Z E DB YT K EC A L LT OS U B R C U T I N EC K I N I T .
D I M E N S I O NW O R K ( *A) TL E A S TL E N W KS. E EC K l N I TF O q
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FW O R K .

OUTPUT
DWDTPY - A R R A YO FP A R T I A D
L E R I V A T I V E SO FT H EM O L A R
P R O D U C T I O NR A T E SO FT H EK KS P E C I E SW I T HR E S P E C T
TTOE M P E R A T U R EP.R E S S U RAENMD A SFSR A C r I O NHSE L D
FIXED.
C G SU h I T S - MDLE/(CM**3*SEC*KI.
D I M E N S I O N D W D T P Y ( *A)LTE A S KT K .

CKQTSR C K DCTKYDC
RTKYDRT Y C
RKDTYC
RKDTVR
.....................................
.........................
*************
S U B P J U T I NC
EKDTYR lGHO~T.Y~IWORK,WORK~DWDTRY)

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E SO FT H EM O L I R
P R O D U C T I O NR A T E SO FT H ES P E C I E SW I T HR E S P E C T OT E M P E R A T U R E
G I V E TN H M
E A SD
S E N S I T YT, E M P E R A T U R AE N M
D A S FS R A C T I O N S .
R E F E R E N C EE O U A T I O N ( II.10.1).

INPUT
RHO - MLSS D E N S I T Y .
CCS U U I T S - GM/CM**3.
T - TEBPERATURE.
C G SU N I T S - K
Y - A R RO M
A YFA FS RS A C T I O N
O
TS H
KSF P
K
EE C I E S .
C G SU N I T S - NONE.
D I Y E N S I O NY l * Al TL E A S TK K .
IWOPK - A R R AOYIFN T E G EIRN T E R N AWL O RSKP A C ET.HIEW O hAKR R A Y
I SI N I T I A L I Z E DB YT H EC A L LT OS U B R n U T I N EC K I N I T .
O I M E N S I O NI W O R K ( * ) AT L E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L SO N THE R E Q L ' i R E D L E N G T H O F [ W O R K .
c
WORK - A S R AORYFE AI ?L! ' E R N AY LO RSKP A C TEH. E WORK A R R AIYS
I N I T I A L I Z E D BY TI! C A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O N 1; R!::*l A LT E A S LT E N W K . S E EC K I N I TF O R
D E T A I L SO N T t . C R E Q U I R E DL E N G T HO F WORK.

OYTPUT
DWDTRY - A R R A Y OF P A R T I A LD E R I V A T I V E SO FT H EM O L A R
PROOUCTIOY RATES O TF H E
KK SPECIES WITH RESPECT
T TOE M P E R A T U R ED. E N S I T AY N M
D A S FSR A C T I O N HS E L D
FIXED.
C G SU N I T S - MOLE/(CM**3*SEC*K).

121
 O I M E i U S I I lD
N W D T R Y ( *A)LTE A SKT K .

C K O UCM
K LO U M L CKDU
CM, KLD C
UKHD
L UCMKLD U M L
**r+t**+****fC****t*9++*+*+Sft+*+afl*
.........................
*************
SUBROUTINE
C K D U : I (LT , I W I ? R ~ , W O R K . O l J D T ~ L J

T H I SS U B R O U T I N ER E T U R N ST H FP A R T1 A LO E R I V A T I V E S OF T H E
I N T E R N A LE N E R G I E SI N +lOI.AR U N I T SW I T HR E S P E C TT OT E M P E Q A T U R E .
R E F E A E N C E O U A T I O N( 1 1 . 9 . 5 ) .

IN PUT
T - TEMPERATURF.
C G SU N I T S - K
IWORK - A R R A Y OF I N T E G E IRN T E R N A L WORK S P A C ET .HIEW O RAKQ q A Y
I SI N I T I A L I Z E D BY THE CALL T O S U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K ( * ) 8 T L E A S LT E N I W K . SEE C K l N I T FOR
D E T A I L S ON T H ER E Q U I R E DL E N G T H O f IWORK.
WORK - A R R A Y OF R E AI N L TERNAL WORK S P A CTEHW . EO RAKP R A Y IS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
OIHENSION W O R K ( *A) LT E A S LT E N W KS. E C
EKINIT FOR
D E T A I L S C,N T H ER E O U I R E DL E N G T H OF WORK.

OUTPUT
OUOTML -- A R R A Y OF P A R T I A LO E R I V A T I V S OF T H EINTERNAE
L NERGIES
OF T H EK KS P E C I E SI NM O L A RU N I T SW I T HR E S P E C T TO
TEMPERATURE.
C 6 S UNITS - ERGS/IMnlF*K).
G I M E N S l OO
N ' J L l T M L I *A)LTE A SKT K .

CK
CDKU
DHUS
MS r.KOIIMS CKOUMS c. Y 13 LJ 4' 5 CKDUMS
*****0******+****9*******************
0 0 + + + + C C I * + L f t + l + * + t + * * t +
*****,******+
SUBRC)UTINC
E K I ) L " !ST : ! W n R K ? W n R K . ~ U D T M S I

T H I SS U b R O U TI N ER E T U R N ST H EP A R T I A LD E R I V A T I V E S OF T H E
I N T E R N A LE N E R G I E SI N M A 5 5 IJfJ115 U l l l t R E S P E C T T O TEHPERbTUHE.
R E F E R E N C EE O I J A T I O N I 1 I .9.1%1 -
I NP U T
T - TLMPERATURE.

IWORK -
C G SU N I T S - K
A R R A Y O F I N T E G E R I N T E R N A L WORK S P A C ET .HI EW O RAKQ R A Y
IS I N I T I A L I Z E D H V T H E C A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K I * A) TL E A S . Lr E N I W K S. E EC K I N I T FOR
D E T A I L SO NT H EP E O U I R E OL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI LN T E R N A L WORK S P A CTEHW . EO RAKR R A Y I S
I N I T I A L I Z E 0B YT H EC A L I . T O S I J B R C U T I N EC K I N I T .
DIMENSION W O R K ( * ) A T L E A S T L E N W K . S E E CKIN'IT FOW
D E T A I L SC NT H E R E O U I R E O L N G T H O F WORK.

OUTPUT
DUDTHS - A R R A Y OF P A R T I A LD E R I V A T I V E S OF THE f N T E R N A E
L NERGIES
O TF H EK KS P E C I E S I N M A S SU N I T SW I T HR E S P E C T O
TEMPERATURE.
C G SU N I T S -ERGS/IGM*Kl.
D I M E N S I O N O U D T M S l *A)LTE A SKT K .

122
C K O W B Cc ! ? 3 w B CC K D W S C K D W BCCK O W BCCK D W B C
.....................................
*I***********************
*************
S U B R O U T I N EC K O W B C ( C . IWORK.WORK~OWBDC1

T H I SS U B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E S OF THE
M E A NM O L E C U L A RW E I G H TW I T HR E S P E C TT OT H EM O L A R
C O N C E N T R A T I O NGSI V ETNHME O L ACRO N C E N T R A T I O N SR.E F E R E N C E
E O U A T I O N (11.7.3 I .

INPUT
C - M O LCAOR N C E N T R A T I OTSOK
C G SU N I T S - NHPFKSEE C I E S .
BOLE/CM**3
D I ' l E N S I O NC ( *Al TL E A S TK K .
IWORK - A R R A Y OF I N T E G E IRN T E R N A L WORK S P A C ET .HI EW O RAKR R A Y
I S I N I T 1 4 L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSION I W f J R K ( *AI LT E A S LT E N I W KS. E E
C K I N I FT O R
D E T A I L SC NT H ER E O U I R E DL E N G T HO FI W @ R K .
WORK - A R R A Y O F R E AI LN T E R N A L WORK S P A C TE H . E WORK A R R 4 Y IS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O I J T I N EC K I N I T .
D!MENSION W O R K ( *A) LT E A S LT E N W KS. E CEKINIT FOR
D L T A I L SO NT H ER E O U I R E DL E N G T H OF WORK.

0UTPU.T
DWBDC - A R R AO YPF A R T I ADL E R I V A T I V E O
STFH M
E E AM
NOLECl!LAR
W E I G H TW I T HR E S P E C T OT H EM O L A RC O N C E N T R A T I O N S
O TF H K
ESKPECIES,
O I M E F I S I O N D W B D C ( *Al LT E A S KT K .
C G SU N I T S - GM*CM**3/MOLE**2.

C K D W BC
X K O W BC
XKDWBX
CKDWBX
C K D W BC
XKOWBX
*****c~*******+********~*******4********

*****************4*******
*+***********
S U B X C J U T I NC
E K D W B IXX , I W O R K ~ W O R ~ ~ r D W B D X I

T H I SS I J B R O U TI N R E T U R N ST H EP A i l T I A LD E R 1V A T 1V EO FT H E
M E A NM O L E C I J L A RW E I G H TW I T HR E S P E C T OT H EM O L EF R A C T I O N S
C ! V E?NHHEO LFER A C T I O N SR.E F E R E N CEEO U A T I O(N1 1 . 7 . 2 1 .

INPUT
X - M OFLREA C T I OTOSNKHP
FSKEE C I E S .
- NONE.
C G SU N I T S
D I M E N S I O N X ( *A) TL E A S TK K .
IWORK - A R R A Y O F I N T E G EI RN T E R N AWL O RSKP A C ET .HI EW O R4KR R A Y
IS I N I T I A L I Z E D RY T H EC A L L 1'0 S U R R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *Al TL E A S TL E N I W KS. E EC K I N I T FOG
D E T A I L SO NT H ER E O U I R E DL E N G T H OF I W O R K .
WORK .- A R R A Y O F R E AI N L TERNAL WORK S P A CTEHW . EO RAKR R A Y IS
I N ! T I A L I Z E D BY T!4E C A L L T O S U B R O U T I N EC K I N I T .
D l h E N S I O NW O R K ( *A) TL E A S TL E N W KS. E EC K i l 4 I TF O R
D E T A I L SC NT H ER E O U I R E OL E N G T H OF WORK.

OUTPUT
DWBDX - A R P A YO FP A R T I A LD E R I V A T I V f 5 O TF H M
E EAM
N OLECULAS
WEIGHW T ITH RESPECTO THE MOLE FRACTIONS O TF H E
K KS P E C I E S .
C G SU N I T S - GY/MOLE.
D I M E N S I O N @ W R D X ( *Al LT E A S KT K .

123
K D W B YC K D W B YC K D W B YC K D W B YC K D W B Y
****ti*******************************
**********49****+****~***
*****4****< c*
SUBROUTINC
E K O W B lYY v I W O R K v W O R K v D W B 1 Y l

T H I SS U B R O U T I N ER E T U R N ST u EP A R T I A LO E R I ' J A T I V EO FT H E
M E A NM O L E C U L A RW E I G H TW l T HR E S P E C T OT H EM A S SF Q A C T I O k I S
G I V E NT H EM A S SF P . A C T IONS. K E F E k E N C EE O U A T I O N ( I I .7.1).

INPUT
Y - LRRO A
MYFA FS RSACTION O
TH S
KF P
K
EECIES.
C G SU N I T S - NOVE.
O I M F N S I O NY ( * A) TL E A S TK K .
IWORK - A R R AOYI FN T E G EIRN T F R N A I .
I S I Y I T I A L I Z E DB YT H EC A L L
W O R K S P A C FT .H E I W C I RAKZ R A ' f
T O SUORI-JUT:NE C , r . l Y I 7 .
O I M E N S I O NI W O R K I Q4) LT E A S LT E N I W KS. E EC K I N l T FOR
D E T A I L SC NT H ER F C l l J I R E DL E Y G T H OF I W O R K .
WORK - A R R AORYFE AI NL T E R N A L WORK S P A CTEHW . EO RA KR R A Y 1s
I N I T I A L I l E O RTYH E C A L I . T OS U B R O U T I N EC K I N I T .
O I M E N S I O NW O R K ( *A) TL E A S TL E N W KS. E EC K I N I TF O R
D E T A I L SC N THE R F O U I R E O L F N G T HO FM O G K .

OUTPUT
DUBDY - A R R AO Y PF A R T I ADL E G I V A T I V E O
S ?FH M
E EAM
N OLECULAR
WEIGHW T ITH RESPECTO THE MASS FRACTIONS O TF i f E
K KS P E C I E S .
CGS U N I T S - GM/MULE.
D I M E N S I O N I ) U R O Y I + I A T L E A S KT K .

CK CKDWC Ok'C CKDWC C KDWC CKOWCCKDWC

*914***********4*****f++*+4*+***************
f0*******4********+******
****+********
SUBROUTINE C K O W C IT,C,KOIH, r w o ~ K . w n n ~ , c ~ ~ c ~ )

T H I SS U B R O U T I N ER E T U R N ? THF P A R T I A L D E R 1 V A T I V E S OF THE M O L A R
P R O D U C T I O NR A T E SO FT H ES P E C I E SW l T HR E S P E C T UM O L A R
C O N C E N T R A T I O N SG I V E N THE T E M P E R A T I J R AE N M D O L AC
RO N C E N T R A T I O N S .
REFERENCE E o w , T r r w ! I I . I 9.25 I .

INPUT
T - TEMPERA7URE.
C G SU Y I T S - K
C - M O LCA PRN C E N T R A T I ODNFS T H E KK S P E C I E S .
C G SI J N I T S - MI)lE/CM**1
D I M E N S I O N CI*I A T L E 4 5 1 K K .
KDIM - A C T U AFLI R S0T1 ' 4 E t 1 S I O Y 0" TWO O I t I E N S I O t J AALR R A Y .
K D I MM U S TB EG R E A T E RT H A N OR E O U A LT OT H ET O T A L
NUMBEO R SF P E C I E SK, K .
IWORK - A Q R A Y OF I N T E G EIRN T E Q N A L
I SI N I T I A L I Z E DR YT H F
WORK S P A C ET .HI EW O RAKR R A Y
C . A l L T OS U S R O U T I N EC K I N I T .
DIMENSION I W D R K ( *Al LT E A S LT E N I W KS. E C
E K I N I FT O R
D E T L I C S C N T H EF F O U l R E DL E N G T H OF IWORK.
WORK - A R R AORYFE AI NL T E R N A L WORK S P A C TEH.WEO RAKR R AI SY
I N ! T I A L I L E D B TYH E C A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O N H C l Q K ( * ) A LT E A S LT E N W KS. E E C K I N I FT O R
D E T A I L SC N T H E Q E O U I R E DL E N G T H CIF WORK.

OUTPUT
DWDCT - M A T R I X OF P A R T I A DL E R I V A T I V E O S TF H M
E OLAR
P R O D U C T I O N R L T E S O FT l ;Ki KS P E C I E S WITH
RESPECT TO
T H tE* : O L A R
CONCENTGATIONS OF T H EK K SPECIES.
T E H i f R A T U RHE E L FDI X E DD. W O C T ( K v hIT0SHPEA R T I A L
D E R I V A T I V E O F T H EM O L A RP R O D U C T I O NR A T E FOK S P E C I E S
K W I T HR E S P E C TT OT H EM O L A RC O N C E N T R A T I O N OF SPECIES
N.
C G SU N I T S - l/SEC.
D I M E N S I O ND W D C T ( K D I M v 4E) X A C T L YK D I MF O RT H E
F I R S TO I M E N S I O NA N 0 A LT E A S KT FK O R
THS
EECONO.

124
 CKOW
C KPO
XWPX PX CKOW
CK3W
CPKXO W P X CKDWP X
.......................................
t***SQC******+****i :**** I

+****+*******
SUBROUTINC
E K O W P (XP I T I X ~ I W O R K , W O R K , D W D P T X I

T H I S S U B R O U T I N ER E T U R N ST H EP A R T I A D
L ERIVATIVES OF T H M
E OLAR
PROOUCTIClN RATES OF TliE S ? E C I E S U I T H RESPECTO PRESSURE
GIVEN THP E R E S S U R ET, E M P E R A T U R A
END M O L FE R A C T I O N S .
R E F E R E N C EE O U A T I C N ( I I .10.32 I .

INPUT
? - PRESSURE.
C G SU N I T S - OYNES/CM**2.
T - TEMPERATURE.
C G SU N I T S - K
X - M OFLREA C T I O N S O F T SKHPKEE C I E S .
CGS U N I T S - NONE.
D I t 4 E N S I O r . I X ( *A) LT E A S K
TK.
IWORK - ARP.AY OF I N T E G EIRN T E R N A L WORK SPACE. T H E I W O RAKR R A ' i
IS INITILLIZED e y T H E C A L L T O SUBROUTINE CKINIT.
DIYENSION I b f O R K ( *Al T L E A S T L E N I W KS. E C
E K I N I FT O P .
D E T A I L SC NT H ER E O U I R E OL E N G T H OF I W O R K .
WORK - A R R A Y PC R E AI N L TERNAL WORK S P A C E . T H Z WORK ARRAY IS
I N I T I A L I Z E D BY T H E C A L L T O S U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E C
EKINIT FOR
D E T A I L S flN T H ER E O U I R E OL E N G T HO FW O R K .

OUTPljT
OWOPTX - A R R A Y O F P A R T I A LD E R I V A T I V E S OF T H M
E OLAR
PRODUCTION
R A T E S O F THE K K SPECIES WITH RESPECT TO PRESSURE.
TEMPE9ATURE A NM
2 OLE FRACTIONS HELD FIXED.
C G SU N I T S - MOLE/(CM*SEC*OYNES).
DIMENSIOO N W D P T X ( *Al LT E A S KT K .

C K D W P vL K J W P YC K O W P Y
CKDWPY
CKOWPY
CKDWPY
****C************************~***~~***
.........................
*************
S U R R O C f T I N EC K O W P Y( P , T , YI,W O R K ~ W O R K V O W O P T Y I

T H I S U R R O U T I NR F E T U R N TS H P
E A R T I A DL E R I V A T I V E O
S TF H M
E OLAR
P R O D U C T I O NR A T t SO FT H ES P E C I E SU I T HR E S P E C T T O PRESSURE
GIVEN THP E R E S S i J R ET, E M P E R A T U R A
END M A S FS R A C T I O N S .
R E F E R E N C EF O U A T I O N t ? I -10.32 1 .

INPUT
P - PRESSURE.
CGS UNITS - OYNES/CH**Z.
T - TEMPERATURE.
C G SU N I T S - K
Y - A R R A Y O F Y A FS R SACTION O
TS H
KF P
K
EE C I E S .
C G SU N I T S - NONE.
O I H E N S I O NY ( * Al TL E A S TK K -
JWORK - A R R & Y O F I N T E G EIRN T E R N AWL O RSKP A C ET .HI EW O RAKk R A Y
IS I N I T I A L I L E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *Al TL E A S TL E N I W KS. E EC K I N I T FClF
D E T A I L SO NT H ER E O l l I R E DL E N G T HO FI W O R K .
WORK - A R R A Y O F R E AI N L TERNAL WORK SPACE. T H E WORK ARRAY IS
I N I T I A L I Z E 0 R TY H C EALL T O S U P 2 O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E E CKINIT FOR
O E T A I L S C N T H E R E O U I R E DL E N G T H OF Y O f i K .

OUTPUT
DWDPTY - A R F A Y OF P A R T I A LD E R I V A T I V E S OF T H E MOLARPROOUCTION
R A T E S OF T H EK K S P E C I E S H I T H RESPECT T O PRESSURE.
T E M P E R A T U RAEN D M A S SF R A C T I O N SH E L DF I X E D .
C G SU N I T S - HOLE/(CM*SEC*DYNESI.
D I M E N S I O NO W O P T Y ( *AI TL E A S T KK.
R XC K D W R XC K D W R XC K D W R XC K D W R X
CKOWRX
.............................
..........................
****.********
S U B R O U T ? l . I EC K O W R X( R H O v T v X vI W O R K ~ W O R K v D W O R T X I

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D L E R I V A T I V E SO FT H EM O L A R
P R O D U C T I O NR A T E S OF T H ES P E C I E SW I T HK E S P E C TT O THE M A S S
D E N S I T YG I V E NT H EM A S SD E N S I T YT, E M P E R A T U R EA N M0 OLE
F R A C T I O NR SE. F E R E N CEEO U A T I O N (11.10.38).

I NP U T
RHO - M ADSESN S I T Y .
CGS UNITS - GM/CM**3.
T - TEMPERATURE.

X - CGS U N I T S
MCJCE F R A C T I OTONHFSE
- K
KK SPECIES.
C G SU N I T S - NONE.
D I M E N S I O NX I * ) ALTE A SKTK .
IWORK - A R R AOYI FN T E G EIRN T E R I . ( A L WORK S P A C E . THE I W O RAKR R A Y
I S INITIALIZED B Y T H E C A L L T O SUBROUTINE CKINIT.
D I M E N S I O NI W O R K ( *AI TL E A S TL E N I W K . S E E C K I N l l ' FOG
D E T A I L SO NT H ER E Q U I R E DL E N G T HO F IWOHK.
WgRK - A R R AOYRFE AI NL TERNAL WORK S P A C TE H. E WORK L R R A Y I S
I N I T I A L I Z E 0B YT H EC A L LT OS U Y R O U T I N E CKINIT.
D I M E N S l O NW O R K ( *A) TL E A S TL E N W KS. E E C K I N I T FOR
D E T A I L SC NT H EH E O U I R E OL E N G T HO F WORK.

QUTPUT
DKOFTX - A R R A Y OF P A R T 1 4 LU E R I V A T I V E SO F T;!E
HOLAR
PRODUCfION
!7.ATES @ FT H E & K S P E C I E S W I T H R E S P E C T 71; ? E N S ! T Y .
TEMPERATURA END
M O L FE R A C T I O N H
SELD FiXEO.
C G SU N I T S - MtiLE/(SEL*GHI.
D l M E N S I O N OWDRlX ('1 A TL F A S T KK.

CKDWRY CI(.C'.IRY C KCUKUCOGKWYOKNYR Y C SOUR Y

~~Zd.l.jtt~U.CL*I+*+0++*++.*++4+r(+++**

.........................
***e*0**9***f

SUBROUTINE C K O W R Y (RHII.T,Y, IWOHK~W~RK~DWOHIY~

THIS SUBROUTINE RETURNS TtlE P A R T I AC

L ERIVATIVES OF T H HE O L A G
P R O D U C T I O NR A T E S OF T H ES P L I E S WITH R E S P E CT O
THE
MASS
DENSITG Y IVEN THME ASO S E N S l . T YT, E M P E R A T U R A
ENDMASS
F R A C T I O N SR. E F E R E N C E O U A T I O W 1 1 I.iO.30)

INPUT
Qng - M A S S OLNSITY.
C G SU N I T S - GM/CM**3.
T - TEMPERATURE.
C G SU N I T S - K
Y - ARRAY OF MASS FRACTIONS nF THE K K SPECIES.
C G SU N I T S - NQNE.
OI'IENSION Y l * A1 LT E A S T KK.
IWORK - A R R A[ YI FN T E G EIRN T E R N A L WORK S r b C . TEH. E [WORK AQRAY
IS I N I T I A L I Z E D B Y T H EC A L TL O SUBGc)l!TINt C K I N I T .
O I Y E N S I D NI W O R K ( *AI 1L E A S TL E N I W KS. E EC K I N I T FOP.
D E T A I L SC N THE R E Q U I R E D L E N G T HO F IWDRK.
WORK - A R R AOYRFE AI NL TERNAL. WORK S P A C E . 1 Wi W O RAKR R A Y IS
I N I T I A L I Z E D 0': T H E C A L L 10 S U B R O l l T I N EC K I N I T .
D I M E N S I O N W O R K ( * ) ALTE A SLTE N W K . SFE C K I N I T F O R
D E T A I L SO NT H FR E Q U I R E DL E N G T HO F WORK.

OUTPUT
DWDRTY - A R R A Y O f P A R T I A LD E R I V A T I V E SO FT H EM O L A RP R O D U C T I O N
RATES O TF H E
KK S P E C I E SW I T HR E S P E C TT 3D E N S I T Y .
T E M P E R A T U R AE N D M A S SF R A C T I O N SH E L DF I X E D .
C G SU N I T S - MOLE/(SEC*GMI*
DIMENSIOD N W D R T Y ( *AILTE A S KT K .

126
C K D W XCPY D W XCPK D W X LPK D W X C
P K D W XCPK D W X P
.....................................
.........................
****e********
SUBROUTINE
CKDWXP lP,T,X~KDI~~IWORK~HORK~DWDXPTl

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D
L E R : V A T I V E SO FT H EM J L A R
P R O D U C TI O NR A T E S O F T H ES P E C I E SW I T HR E S P E C T T O M O L EF R A C T I O N S
G I V ETNHPER E S S U R ET ,E M P E R A T U RAENM D O LFER A C T i O N SR.E F E R E N C E
E O U A T I O N I I 1 .10.191.

INPUT
P - PRESSUAE.
C G SU N I T S - OYNES/CM**Z.
T - TEMPEPATUPE.
C C SU N I T S - K
x - H OFLPEA C T I C N S OF TSKHPKEE C I E S .
C G S? I N I T S '- NONE.
D I M E N S 1 3 NX I * A) TL E A S TK K .
KDIM - A C T U A L F I R S T D I M E N S I O N OF T WDOI M E N S I O N AALR R A Y .
K D I MM U S TB EG R E A T E RT H A N OR E O U C TL OT H CT O T 4 L
N U M B E R OF S P E C I E SK, K .
IWOPK - A R R A Y OF 11JTCC.E4 I N T E R N AHLO RSKP A C ET .HIEW O RAKR R A Y
i I S I N I T I A L 8I T'Y H CE A L L T O S U B R O U T I NCEK I N I T .
D I M E N S I O NI I O R K I * A) TL E A S TL E N I W KS. E EC K I N I T FOR
9 E T AI L S O N T H E R E Q U I R E DL E N G T t O : FI W O R K .
. WORK - A R R AOqYFE AI YL T E R N A L WORK S P A C TE H. E WOR AKRRAY I S
I I U I T I A L I L E D S Y THE C A L LT OS U B R O U T I N EC K I N I ' T .
D I M E Y S I O NW O R K ( *A) TL E A S TL E N W K . S F EC K I N I T FCIR
O E T A I L S C N T H Ek E O U I R E OL E N G T H OF WORK.

OUTPUT
DWDXPT - M A T R I X OF P A R T I A LD E R I V A T I V E S OF T H M E OLAR
P R D D U C T I OR Y A T EO
SF THE KK S P E C I E SW I T HR E L P E C T O
T H E MO1.E F R A C T I O N S OF T HKESKP E C I E SP.R E S S U R E
A NTDE M P E R A T U RHEE LFDI X E DO.W D X P T ( K , NITS)H E
P A R T I A LD E RI V A T I V E OF T H E M I ) L A RP R O D U C T I O NQ A T FOR
S P E C I E S K WITti X F S P E C T T O T H E H O L E F R h C T ; O ' I r)f-
SPEC 1 E S f4.
CGS UNITS - MULE/(CN**3*SEC).
I I I M E N S I O ND W D X P T ( K D l M t *Et X A C T L Y Y D I P FIIR T H E
F I R S TI ) I M E N S I O NA N D AT L E A S KT FK O R T H E SECOND.

K D W X RC K O W X RC K D W X RC K D W X R
CKDIAXR
CKDWXR
.....................................
****0********************
*************
SL'YROUTI?.IE CKWXF (RHO~T~XIKDIN,IWORK~WORK~DWDXRT)

TH1.C. S U B R O U T I N ER E T U k N S ? H E P A R T I A LD E R I V A T I V E S OF T H EM 3 L A R
P R n D U C T I O NC A T E S O F T H ES P E C I E SW I T HR E S P E C T UM O L EF R A C T I O N S
G I V E N THE M A S S D E t 4 S I T Y 9 T E M P E R A T U R EA N DM O L EF R A C T I O N S .
R E F E R E N CE O U A T I O N lll.~~.l9~.

I NPUT
RHO - MASS DL t S I T Y .
CGS U N I T S - GM/CM**3.
T - TEMPERATURE.
C G SU N I T S - K
% X - H GFLRE A C T I OTONSKHFSPKEE C I E S .
CGS IJNITS - NONE.

KDIM - D I M E N S I O NX I +A) TL E A S TK K .
A C T U A L F I R S T O I M E N S J O M OF T WDOI M E N S l O N AALR R A Y .
K D I C Y ( J S BT GE REATER THAN O R E O I J A TL OT H ET O T A L
N U M B E R OF S P E C l E S Kv K .
IWORK - A R R A Y OF I N T E G E IRN T E R N A L W O RSKP A C E TH. IE
W O RAKR R A V
I S I N I T I A L I Z E D BY T H E C A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K I * A) T LEAST L E N I Y K . SEE C K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W O R K .
WORK - A R R A Y O F R E AI LN T E R N A L WORK S P A CTEHW . EO R. W
K RAY IS

127
 I N I T I A L l Z f UB Y T H E C A L L T O S U B R O U T I N EC K I N I T .
DIMENS17N W O R K ( *A) LT E A S LT E N W KS. E E
C K I N I FT O Q
D E T A I L 1 CN T H ER E O U I R E DL E N G T H OF WORK.

OUTPUT
UWUXRT - M A T R I XO FP A R T I A LO E R l V A T I V E SO FT H EM O L A R
P R O D U C T I O NR A T E SO FT H EK KS P E C I E SW i T tRi E S P E C T TO
THE M O L E F R A C T I O N O S TF H KE SK P E C I E SD. E N S I T AY N D
T E Y P E R A T U RHEE LFDI X E D .W D X P . T ( K , N ) is T HPEA R T I A L
~ ~ E R ! V A T I V EO FT H E M O L A R P R O D U C T I O NR A T EO FS P E C I E S
K W I T HE E S P E C T TO THE MOLE FRP.CTION OSFPECIE5 N.
C G SI ? h ! I T j - MOLE/lCH**3*SEC).
L i I M E N S I O NU W D X R T ( K D I M , *EI X A C T L YK D I HF O R THE
F I R S TD I M E N S I O NA N DA TL E A S TK Y F O R T;iE SECOF;l~.

C KCDKWDYW Y P P C KCDKWUYWPY P C,KDWY 2 CKUWYV

+C*+++***++***++++**+*L*+*+++t*++$++,
****++***+++*++***+******
+.+v***+****+
SUBROUTINE
CKDUYP IP~T~Y,KUIH~IWORKIWORK~DWUYPTI

T H I S S U D R O U T l N ER E T U R N ST H E P A R TI A LD E R I V A T I V E S OF T H E MOLAR
PRODUCTION RATES O F THE S P E C I E S
WITH
R E S P E C T r TJ H E
MASS
F R A C T I O N SG I V E NT H E PPESSURE, TEMPERATURA END M A S FS R A C T I O N .
REFERENCEQUATION lII.10.131.

INPUT
P - PRESSURE.
C G SU N I T S - OYNES/CH+*Z.
v - TEMPERATUR.
CGS U N I T S - K
Y - ARRAY O F M A S FRSACTION OT SH
FK
SEK
PECIES.
CGS UNITS - NONL.
D I M E N S I O N Y l * l A LT E A S KT K .
KDIH - A C T U A L F I R S T D I M t N S I f l N O F TWO D I M E N S ! O N A>Ct i < R A Y .
KDIM M U SU TG E R A T E TP H A N OR E Q U A L TI) THE l ! J T A L
N U M B E R Ob S P E C I E S , K K .
IWORK - A R R A Y O F I N T E G IHN T E R N A L WORK S P A C TE H. E IWORK ARRAY
I S I t 4 ! T I A L I L E D BY T H E C A L L T O S U B R O U T I N EC K I N I T .
Dlt4ENSION 1WORKl+) A T LEAST L t t t l W K . S E E C K I N IF TO P
D E T A I L S CN THE K t c i l J 1 K L : O L E N G T H OF I W O R k .
W@4Y - A Q R A Y ! J i R F A L I N T E L N T ~ L WIIKK 5lACC. T l i f W O R K AKRAY I S
I N I T I L L i Z E DB YT H EC A L L T U S U B R O U T I N EC K I N I T .
DIYENSION WOHK(*I A T L E A S LTE N W K . SEE C K I N I T FOR
D E T A I L SC N T H E R E O U I P E DL E N G T H OF W O R K .

OUTPUT
DWDYPT - M A T R I X OF P A R T I A DL E R I V A T I V E O S TF H M
E OLAR PROOUCT!ON
R A T E SO FT H EK KS P E C I E SW I T HR E S P E C T T O T H EM A S S
FRACTIONS O TF H E
KKS P E C I E SP. R E S S U R E AND TEMPERATVRE
F ! X E DD. W O Y P T I K I N I I S T H EP A R T I A DL E R I V A T I V EO TF H E
MOLAR PRODUCTIllN HAT FOP S P E C I E S K W I T H RESPECTO
T H EM A S SF R A C T I O N OF S P E C I E S N.
C Z SU N I T S - MOLES/(CM**3 SECI
D I M E N S l g ND W D Y P T ( K D I M , * E) X A C T L YK U I M FUR T H E
F I R S TD I M E N S I O NA N DA TL E A S TK KF O R THE SECOND.

! c

128
C K D W YCRK D W Y RC K D i l Y RC K D W YCRK D W YCRK D W Y R
.........................................
**************o**********
*************
S U B R O U T I NCE K D W Y R (RHO~T~Y~KDIH~IWORK,WORK~DWDYRT)

T H I S SUBROUTINR EETUPNS THE P A R T I A D L E R I V A T I V E SO TF H EY O L A H

P R O D U C T I O N R A T E S O FT H ES P E C I E SW I T HR E S P E C T T O THY EASS
FRACTIONS GIVEN THE MASS D E N S I T YT, E M P E R A T U R E
AND MASS
F R A C T I O N RS E. F E R E Y CEEO I J A T I O( 1N1 . 1 0 . 1 3 1 .

I NPUT
RtlO - MDAS ESNSIT'I.
CGS U N I T S - GM/CM**3.
T - TEMPERATURF,
C G SU N I T ; - K
- A R R A Y O F M A S S F R 4 C T I O N S ' J TF H KE SK P E C I E S .
CGS U N I T S - NS?IE.
D I M E N S I O NY l * A) TL E A S TK K .
KDIM - A C T U AFLI R SDTI M E N S I O N OF T W O D I M E N S I O N AALR R A Y .
K D I MM U S TB EG R E A T E RT H A N OR E O U A L T O T H E TOTAL
N U M B EORSFP E C I E SKIK .
IHORK - A R P A Y O F I N T E G EIRN T E R N A L WORK S P A C E . T H E I W O R4KR R A Y
IS I N I T I A L I Z E D BY T H F C A L L T C S U B R O U T I ? IC; K I N I T .
D I M E N S I O NI W O R K ( * I A T L E A S LTE N I W K . ,EE C K I N I T FOK
D E T A I L SO N THE R E Q U I R E DL E N G T HO FI W O R K .
WORK - A R R A Y O F R E AI NL T E R N A L WORK S P A C E . TriE WOR AR
KQAY IS
1 N : T I A L I Z E D 9Y THC EALL T O S U B R O U T I N EC K I N I T .
C ) I M E N S : O iN. l O i i K l * ! A T L E A S TL E N W KS. E EC K I N I TF O R
D E T A I L SO N THE R E O U I R E DL E N G T H OF WORK.

OUTPUT
DWOYRT - M A T R I XO FP A R T I A LD E R I V A T I V E S O F T HM E OLAR
P R O D U C T I O NR A T E SO FT H EK KS P E C I E SW I T HR E S P E C T 19
T HME A SFSR A C T I O NOS F .iClE K SK P E C I E SD. E N S I T AY N D
T E M P E R A l U AHEE LFDI X E DD.W D Y R T ( K I N 1 I S THE P A P . T I A L
D E R I V A T I V E 3 F THE M O L A R PRODUCTION ?ATE FORSPECIES
K Ylii! 9 E S P E C T O THE MASS F R A C T I O N 0 1 : S P E C I E S N.
f,GY, I'hl I T S
')iMEhl;!OFJ
- MQLE / ( C N * * 3 * S f C ) .
D W D Y R T ( K D I M , *El ) : A C I ! . KY D I M FOR T H E F I P S T
i.:J : t : ; S I O N AND A LT E A S KT K
FORTHE SECOND.

C KCDKXOOXYD Y C K CD KXCDDKXYcODvXYox
D YO Y
***+********C9u*******~**************
**+***9u*******n***+*****
*************
S U B R O U T I NC
EKDXOY (Y,KDIM.IWORK,WORK~@XKDYNI

T H I S S U B R O U TI N R E T U P N ST H EP A R T I A LD E R I V A T I V E SO FT H EM O L E
F R A C T I O N S H I T H RESPECTO THE M A S S F R A C T I O N SG I V E N THE M A S S
F R A C T I O N SR. E F E Q E N CEEO l J A T l O N I1 1 . 8 . 2 ) .

INPUT
Y - A R R A Y O F M A SF SR A C T I O NOTSFHK EK S P E C 1 ES.
C G SU N I T S - NONE.
D I M E N S I O NY ( *Al TL E A S TK K .
KDIM - A C T l J A L F I R S T D I M E N S I O N OF TWC D I M E N S I O N AALR R A Y .
K D I MM U S TO EG R E A T E RT H A N O H E Q U A L T O T H ET O T A L
N I J M B EORSFP E C I E SK,K .
IW!)KK - A R R AOYI FN T E G EI RN T E R N AWL O RSKP A C ET .H E lWO41 A R R A Y
I S I N I T I A L I Z E D P,Y T H EC A L LT OS U B R O U T I N EC K I N I T .
D I ' 4 E N S I O N I W C l R K ( * I A T L E 4 S T L E N I W K . S E E C K I N I T FOR
D E T A I L SO N T H E R E O I J I R E D L E V G T H OF I W O R K .
WORK - A R R A Y [IF R E A L I N T E R N A L !4ORK S P A CTEH. E WORK A R R A Y I S
I N I T I A L I Z E DB YT H EC A L L T O S U S R D I J T I N FC K I > I I T ,
D I M E N S I O N W O R K ( + ) A LTE A S LTE N W K . S E E C K I N l T FOR
D E T A I L SO NT I ? ER E O U I R E DL E N G T HO FU O k K .

OUTPUT
DXKDYN - M A T R I X O F P:.RT I P L IiFF I V A T I V E Z O F THt: M U L E F R A C T I O N S

129
 OF T H EK KS P E C I E SW I T HR E S P E C T OT H EM A S SF R A C T I O N S
OF T HKESKP E C I E SD.X K D Y N I K v N ) IS T HPEA R T I A L
D E R I V A T I V E OF T H M E O L FE R A C T I O N O SF P E C I E S K WITH
R E S P E CT O THE MASS FRACTION OF S P E C I E S N.
C G SU N I T S - NONE.
D I M E N S I O NO X K D Y N ( K D I H v * E) X A C T L YK D I MF O RT H E
F I R S TD I M E N S I O NA N DA TL E A S TK KF O RT H ES E C O N D .

CDKYXCODKYXDDYXD XO X DY C KC K D Y D X
**********L~*************************
***********+********~k****
*******+*+***
SUBROUTINE
CKOYOX ~XvKD1M~IUORU~WORK~DYKDXN)

T H I S S U B R O U T I N ER E T U R N ST H EP A R Tl A LD E R I V A T I V E S OF T H EM A S S
F R A C T I O N S W I T H k E S P E C T T O Y H E M O L EF R A C T I O N SG I V E NT H EY O L E
F R A C T I O N GS E. F E R E N CEEO U A T I O N (11.6.1).

INPUT
X - M O L E F R A C T I O N S PF TSKHPKEE C I E S .
I G SU N I T S - NONE.
D I M E N S I O N X I * A) TL E A S TK K .
KDIM - A C T C I AFLI R SDTI M E N S I OONTFWDOI H E N S I 3 N AALR R A Y .
K D I MM U S T B E G R E A T E RT H A N O R E Q U ATL O T H TE O T A L
N U M B EORSFP E C I E SKtK .
IWORK - A R R AO Y IFN T E G f 2 I N T E R N AkLO RSKP A C ET.HIEW O RAKR R A Y
IS I Y I T i A L l L E DR YT H Ct A L LT OS U B R O U ' T I N EC K I N I T .
D I M E N S I C N I H O R K ( * l A TL E A S TL E N I W KS. E EC K I N I TF O P
D E T A I L S ON T H ER E O URl E DL E N G T H OF I W f l R K .
k'C9.K - A R k A Y OF R E A1 N L ;ERNAL WORK S P A CTEHW . EO RAKR R A Y IS
I Y I T I A C I L E D BTYHCEA L I . T O S U B P O U T I N FC: K I N I T .
D I M E f 4 S I C N W O R K ( * ) AITL E A SLTE N W K . S E E C K I I J I T FOR
O E T A I L SO NT H E R E O ( J I D E D L E N G T H O C WORK.

OUTPUT
DYKDXN - M 4 T P f X OF P A R T I A LD E R I V A T I V E SO FT H tM A S S
F R A C T I O N SO FT t l FK KS P E C I E SW I T HP E S P F T T T U THE
M O LFER A C T I O NOSTFHKESKP E C I E SD. Y K D X N l K v N I IS
T H EP A R T I A LO E R I V A TI V E OF T H EM A S SF R A C T I O NO F
S P E C I E S K W I T HR E S P E C T TL T t ( EM O L EF L A C T I O NO F
S P E C I E SN .
C C SU N I T S - NONE.
D I M E N S I O ND Y K D X N ( K O I M I *E) X A C T L YK D I MF O RT H E
F I R S TD I V E N S I O NA N DA TL E A S TK KF O RT H E SECUND.

C K E OC C KCK KEC
CCQ c?C
ECOKCE U CF Q C CU
***u*****+***************************
**t*r,;+*******n*'*******

*************
SUBROUiINC
SKt'OC
(T,C.IHORr.W~fiK.EOKi)

T H I SS : t d K O U T I Y E RE'UEF.S 7 t : L ~ O l J l ~ . . l a K I V HC O N S T A N T O
S TF I i E
R E A C T I O N S G I V E N T F 4 D E P A T l . l c E ~ AND Y O L A RC C N C E N T R A T I O N S .
R E F E R E I J C EE: O t i A T d n N; 1 ! . 5 , 7 1 9

I NPUT
T - T E M P E R A TLRE.
C G SU N I T S - Y
C - M O L A RC O N C E N T R A T I O N S
- KOLE/CM**3
OF T H EK KS P E C I E S .
C G SU N I T S
D I M E N S I O N C l *A; TL E A S TK K .
IWOPK - A R R A Y O F I N T E G E IRN T E R N A L W O RSKP A C ET .HIEW O RFKR R A Y
IS I N I T I A L I Z E D L'Y T H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W > R K ( *A) TL F A S TL E N I W K . S E E C K I N I T FOR
D E T & I L SC NT H ER E O U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y OF R E AI LN T E R N A L WORK S P A C TE H. E WORK A R R A Y IS
I N I T I A L I Z E DB YT H EC A L L TO S U B R O U T I N EC K I N I T .
O I H E N S I O Y W O R K ( + ) A LT E A S LT E N W KS. E E C K I N I FT O R

130
 D E T A I L SO NT H ER E Q U I R E DL E N G T H 3 F WORK.

OUTPUT
EOKC - A R R A OYEF O U I L l E R I U C
M O N S T A N T ISCN O N C E N T R A T I O UN N I T S
FOR T H E I 1 R E A C T I O N S .
CSS U N I T S -
(MOLE/CM**31**SOPP
EOWER
DIMENSIOE
N Q K C I *A) LT E A S T 11.

C KCEKC
QEKXC
OEPKXC
QEPKXOEPXOPXOPX P C KE
.....................................
**+*+**********V*f*******

***********+*
S U B R O U T I N EC K E Q X P( P ~ T , X I I W O R K ~ W O R K ~ E O K C I

T H I S U B R O U T I N ER E T U R N ST H E O U I L I B R I U NC O N S T A N T S F O R THE
R E A C T I O N SG I V E NP R E S S U R ET, E M P E R A T U R EA N D YOCE F E A C T I O Y S .
R E F E R E N C EE Q U A T I O N( 1 1 -5.7).

INPUT
P - PRESSURE.
CG5 !JNITS - Dvt:ES/CN**2.
T - T E M IP- E
U R AE
C G S L:!JrITS - K
X - M OFLkEA C T I C N S O F TSKHPKEE C I E S .
C G SU N I T S - NONE.
D I M E N S I O NX ( *A) TL E A S TK K .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L W Z R Y S P A C ET .HI EW O RAKQ R A Y
IS I N I T I A L I Z E OB YT H E CALL T 9S U t 3 R O t l T I N EC K I N I T .
0 : M E N S i O N I W O R K ( *Al TL E A S TL E N I W CS. E EC K I N I T FO4
D E T A I L SC NT H ER E Q U I R E DL E N G T H OF I W O G K .
WORK -- A R R A Y O F R E AI LN T E R N A L W O RS KP A C E . THE WOR AKRRAY IS
I N I T I A L I Z E D BY T H E CALL T OS U B R O U T I N EC K I N I T .
DIMENSION WORK(*) A T L E A S T 1 . E N W KS. E CE K I N I T FOR
D E T A I L SO NT H E R E 9 U I R E D L E N G T H OF WORK.

OUTPUT
EOKC - A R R AOYEFO U I L I B R I U C
MO N S T A N T S I N C O N C E N T R A T I O UN N I T S
FOR T H E I 1 P . E A C T I O N S .
C G SU N I T S - (MOLE/CM+*31**SOME FnWER
DIMENSION E Q K C ( +Al LT E A S T 11.

CCKKEE Q
C
Q XKX RER C
Q KX ER C
O KX ER O
CXKR
EOXil
.....................................
.........................
********+****
S U B R O U T I N CE K E O X R (RHO,T,X,IWORK,WORK,EaKCl

T H I S U B R O l J T I N ER E T U Z N ST H E Q U I L I B R I U MC O N S T A N T S Of THE
R E A C T I O N SG I V E NM A S SD E N S I T YT, E M P E R A T U R EA N DM O L EF R A C T I O N S .
REFERENCE PUATION (II.5.71.

INPUT
RHO - M AD SE SN S I T Y .
C G SU N I T S - GY/CM**3.
- TEMPERATURE.
T

X - CGS U N I T S - K
MOLE F R A C T i O N S O F T H E K K S P E C I E S .
C G SU N I T S - NONE.
D I H E Y S I O N X ( +A) LT E A S KT K .
IWORK - A R R AOYI FN T E G EIRN T E R N AWL O RSKP A C E . THE I W O RAKR R A Y
I SI N I T I A L I Z E 0B YT H EC A L LT OS U B R . O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *AI TL E A S TL E N I W K . S E E C K I N I TF O R
D E T A I L S ON T H ER E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R AOYRFE AI LN T E R N A L
I t I I T I h L I Z E DB YT H EC A L L
WORK S P A C TE H.WEO RAKR A A Y
T O S U B R O U T I N EC K I N I T .
IS
D I M E N S I O NW O R K ( *A) TL E A S TL E N W K . S F C K I N I T FOR
D E T A I L S C!N T H E R E O l ~ I R E O L E N G T H OF WORK.
 OUTPUT
EQKC - ARRAY OF E Q U I L I B R I U C
MO N S T A N T S I N C O N C E N T R A T I O UN N I T S
FOR
THEIR
1 EACTIONS.
C G SU N I T S -
iMOLE/CM**3)**SOME POWER
DIHENS!ON EOKC(*) A LT E A S 1T 1 .

OY CKE P CKEOY P CCCKKKEEEOOOYYYPP P CKEOYP

********************+f+++f+*+*,***************
.........................
****e********
SUBROUTINE
CKEQYP (PIT,Y,IWORK,WOR~.rEQKC)

T H I S U B R O U T I N ER E T U R N S T H E E O U I L I B H I L VCI O Y S T A N T S FOR T H C
R E A C T I O N SG I V E NP R E S S U R ET, E M P E R A T U R E ,ANI3 M A S S FRACTIONS.
REFERENCEUUATICN (11.5.7).

INPUT
P - PRESSUKE.
C G SU N I T S - DYNES/CH**2.
T - TEHPERATUGE.
CtiS UNITS - k
Y - A R RMO
AY FA FS RS A C T I O N S
C G SU N I T S - NONE.
O F T H E KI; S ? E C I E S .

D I M E N S I O NY ( * ) ALTE A SKTK .
IWORK - A R F A Y OF I N T E G EIRt d T E R N A L "?FK S P A C E . 1 H E IWiJKK C P W A Y
I SI N l T I A L t i E D BY T H E C A L L T O S U R P . O U T I N C EKINIT.
D I ? * i i N S I U N I H O 9 , h ( * ) A i L E A S LT E N I W KS. E C
EKINI: F17C.
DETAILS C N T H E X E O L I ~ ~ E OL E N G T H OF rr(caK.
UORK - ARRAY OF RFAL I I J T k R N A L WLlHI( SPACE. THE WORK ARRAY I S
IKITIALILELI 6 1 ( H E C A L L .,ti SUBROUTINE ~,KIPIIT.
D I H E N S ! O h ( wLlRki*) A i L E A S LT E N U K . S L E C K I N l T FOR
CETAlLO j N .THE k E U U l K E 0 LEP4GTt1 O F W O k K .

I NPUT
RHQ - M AD SE SN S I T Y .
C G SU N I T S - GM/CM**!.
T - TEMPERATURE.
C G SU N I T S - K
Y - A R R A Y O F @ H A FS RS A C T I O N S OF T H K
SEK
PECIES.
CGS U N I T S - NONE.
D I M E N S I O NY ( * A) TL E A S TK K .
IWORK - A X R A Y O F I N T E G E R 1NTEk:JAL W O aSKP A t E TH. IE
W O RAKR R A Y
I SI N I T I A L I Z E D R Y T H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI H O R K ( *Al LT E A S LT E N I W K . S E E C K I N i TF O R
D E T A I L SO NT H ER E O U I R E DL E N G T H OF IWORK.
WORK - A R R A Y O F R E AI LN T E R N A L WORK S P A C TEH.UEO RAhR R A Y IS
I N I T I A L I Z F D BY T H EC A L TL OS U B R O U T I N EC K I N I T .
D I M E N S I O N W O R K ( + I A TL E A S TL E N W KS. E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T H O F WORK.

132
 F O RT H E II R E A C T I O N S .
C G SU N I T S - (MOLE/CM**3)+*SOME
POWER
DIMENSION E O K C ( *A) LT E A S T 11.

C KCGKBCGMKBCLGMKBLGMBLH L C K G B H BL M L C KG
.....................................
.........................
*************
S U B R O U T I NCE K G B H(LT I X I Y W O R K , W O R K I G B M L )

T H I S U B R O U T I N ER E T U R N ST H EM O L A RW E I G H T E DM E A NS T A N D A R D
S T A T EG I B B SF R E EE N E R G YO FT H EM I X T U R EI NM O L A RU t i I T S .
R E F E R E N C EE O U A T I O N ( 1 1a4.301.

IN PUT
T - TEMPERATURE.
C G SU N I T S - K
X - MOLE FRACTIONS O F T H EK KS P E C I E S .
C G SU N I T S - NONE.
D I M E N S I O NX ( *A) TL E A S TK K .
1 WaRK - A R R AOYIFN T E G E IRN T E R N AW L O RSKP A C ET.HIEW O RAKR R A Y
I S I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I H E N S I I Y NI W O R K I *A) TL E A S TL E N I W KS. E EC K I N I T FOK
O E T AI L SC NT H ER E O U I R E DL E N G T HO FI W O R K .
WORK - A R R A Y O F R E AILN T E R N A L WORK S P A C ET.HW E O R4KR R AIYS
I N I T I A L I Z E D B YT H EC A L TL OS U B R D U T I N EC K I N I T .
D I M E N S I O NW O R K ( *A) TL E A S TL E N W KS. E EC K I N I T FOR
D E T A I L S C'N T H ER E O U I R E OL E N G T H OF WORK.

OUTPUT
GBHL - M O L A RW E I G H T E DM E A NS T A N D A R DS T A T EG I B B SF R E EE N E R G Y
I N M O L A RU N I T S .
C G SU N I T S - ERGS/MOLE.

C K G B M S C K GCBKMGSCBKMGSB H S C K GCPKHGS B H S
*****r****************~**************
.........................
*************
SUBROUTINE
CKGBMS
(TIYIIWORKIWORK~GBMS)

T H I SS U B R O U T I N ER E T U R N ST H EM A S SW E I G H T E DM E A NS T A N D A R D
S T A T EG I B B SF R E EE N E R G YO FT H EM I X T U R EI N M A S S U N I T SR. E F E R E N C E
E Q U A T I O N ( II.4.31).

IN P U T
T - TEYPERATURE.
C G SU N I T S - K
Y - A!?RAY OF M A FS RS A C T I O TO NSK
HS
FPKEE C I E S .
C G SU N I T S - NONE.
D I H E N S I G N Y ( * ) A LT E A S KT K .
IWOkK - A R R AOYI FN T E G EIRN T E R N A L W O RSKP A C E TH.I E
W O RAKR R A Y
I S I N I T I A L I Z E DB YT H EC A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O NI H O R K ( * AJ TL E A S TC E N I W KS. E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF I W O R K .
WORK - A R H AOYRFE AI N
L TERNAL WORK S P A C TEH.WEO RAKR R A Y I S
I N ! T I 4 L I Z E D B Y T H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A C LT E N W KS. E C
E . K I N I FT O R
D E T A I L SC NT H ER E O U I R E DL E N G T H OF WORK..

OUTPUT
:BMS - M A SW
S E I G H T EMD E A SNT A N D A R SDT A TGE I O BFSR EEEN E R GIYN
M A S SU N I T S .
C G SU N I T S - ERGS/GM.

133
 C K G M LC K G H LC K G M C
L KGMC C K G M LC K G M C
.....................................
********O****************
*************
S U B R O U T I N EC K G H L( T I W O R K T W O R K I G M L I

T H I S U B R O U T I N ER E T U R N ST H ES T A N D A R DS T A T EG I B B SF R E E N E R G I E S
IN
KOLAR U N I T SR. E F E R E N C E Q U A T I O N (11.4.111.

INPUT
T - TEMPERATURE.
C G SU N I T S - K
IWORK - A R R AO
S
I
YIFN T E G E IRN T E R N A L
INITIALIZED
WORK S P A C ET .HI EW O R4KR R b . Y
BY T H E C A L L T O SUBROUTINE CKINIT.
D I M E N S I O NI W O R K ( *AI TL E A S TL E N I L XS. E EC K I N I T FOR
D E T A I L SC NT H ER E Q U I E E OL E N G T H OF IWORK.
WORK - A R R AORYFE AI NL T E R N AWLC RSKP A C TEH.WEO RAKR R A Y IS
I N I T 1 4 L I Z E D BY THE C A L TL O
SUBROUTINE CKINIT.
O I Y E N S I O NW O R K I *Al TL E A S TL E N W KS. E EC K I N I TF O R
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF WORK.

OUTPUT
GHL - A R R AOYSFT A N D A RSDT A TGEI B BFSR EEEN E R G I EIMSNO L A R
W I T S FOR T H KESK P E C I E S .
C G SU N I T S -ERGS/MOLE.
D I M E N S I O NG Y L ( * Al TL E A S TK K .

GYS CKGMS CKGMS CKGMS

*******5*+~*******rl**************?**
Inm**++r+rC**+Clr+*+C**+*C
*IL**t****C**

S U B R O U T I N EC K G Y S ( T I IWORKIWORKICMS~

T H I S U B R O U T I N ER E T U R N S THE STANDARD
STATE GIBB5 FREE NERGIES
IN M A S S UNITS. R E F E R E W C E EOUATION (Ir.4.18).

INPUT
T - TEMPERATURE.
C G SU N I T S - K
IWORK - A R R A Y OF I N T E G EI R N T E K f d AW: .O RSKP A C ET I. i E IWOPK 4RRAY
I SI N I T I A L I Z E D R Y Ttll C A L L r11 S I J B R O U l I N E C K I N I T .
DIMENSION IWORK(") AT L E A S 7 L F N I K K . S E E C , K I N I T F O R
D E T A I L S ON T H E REOUIRED LENGTH O IFW O R K .
WORK - A R R A Y O E R E AI NL T E R N A ' . WORK S P A C E . r : : F W O RA K R A Y I S
I N I T I A L I Z E D BY TI-! C.',I.C TO S ' J U R O U T ! N C K I N I T .
D I M E N S I O NW O R K ( * ) AT LEAST L E N W KS. E EC K I N I T &OR
O E T A I L SO NT H EF E Q U I H E DL E N G T H OF H O R K .

OUTPUT
GMS - A R R A Y O F S T A N D A RSDT A TGEI B B S FREE E N E R G I E S I N M4SS
U N I T SF O RT H EK KC P E C I E S .
CG: U N I T S - ERGS/CM.
O I Y E N S I O N G M S ( *A)LTE A SKTK .

C K H BCYKLH C
BMK HL BCM
KCHBML C K H BCMKLH B M L
.....................................
*********a***************
******+IY****

S U B R O U T I NCE K H B M(LT I X T I W O R K , W O R K I H B M L )

THISUBROUTINR
EETURNS T H EM O L A RW E I G H T E DM E A NE N T H A L P Y
OF T H EM I X T U N EI NH O L A k U N I T SR. E F E R E N C E Q U L T I ' 3 (N1 1 . 4 . 2 2 ) .

INPUT
T - TEMPERATURE.
C G SU N I T S - K
x - M OFLREA C ' I I CTO
C G SU N I T S -
SNKHFPSKEE C I E S .
NONE.

134
 D I M E N S I O N X ( * ) A LT E A S KT K .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L WORK S P A C ET .HI EW O RAKR R A Y
I S I N I T I A L I Z E D BY T H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *A) TL E A S TL E V I W KS. E EC K I N I TF O R
D E T A I L SC NT H ER E O U I R E OL E N G T H OF IWDRK.
WORK - A R R A Y OF R E AI LN T E R N A L WORK S P A CTEHW
I V I T I A L I L E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
. EO RAKR R A Y I S

D I M E Y S I O NW O R K ( *A) LT E A S LT E N W KS. E EC K I N I FT O R
D E T A T L SO NT H ER E O U I R E DL E N G T H OF WORK.

OUTPUT
YDnL - M O L AW
R E I G H T EMDE AENN T H A L P Y I N M O L AURN I T S .
C G SU N I T S -ERGSIHOLE.

C K H B M SC K H B M SC K H B M S
CKHRMS CKHEMS CKHBMS
*************+****************E******
.........................
********St***

S U @ R O U T I ? !C
E K H n M (ST ? Y , I W O R K I W O R K , H B M S I

T H I S U B R O U T I N ER E T U R N ST H EM A S SW E I G H T E DM E A NE N T H A L P Y
O F T H EM I X T U R E I N MASU S N I T SR. E F E R E N C E Q U A T I O N
(11 4.23)

INPUT
T - TEMPERATURE.
C G SU N I T S - K
Y - A R R A Y OF Y A S FR SACTIONS O F T HKS EKP E C I E S .
CGS U N I T S - NONE.
D I M E N S I O NY ( * A) TL E A S TK K .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L WORK S P A C ET .HI EW O RAKR 9 A Y
I SI N I T I A L I Z E D B Y T H EC A L LT OS U B R O U T I N EC K I N I T .
D I H E N S I 0 r .I IW O R K I *A) LT E A S LT E N I W KS. E EC K I N I FT O R
D E T A I L SC NT H ER E O U I R E DL E N G T H OF I W O R K .
WORK - A R R AOYRFE AI N
L TERNAL WORK S P A . CTEHW . EO RA KR R A Y IS
I N I T I A L I Z E 0 B TY H C EALL T O S U B R O U T I N EC K I Y I T .
D I M E N S I O ! .WI O R K ( *A)LTE A S LTE N W KS. E CE K I N I FT O R
D E T A I L SO NT H EP E O U I R E DL E N G T HO FW O R K .

OUTPUT
HEMS - M A SW
S E I G H T EMD E AENN T H A L PIM
YN A SUSN I T S .
CGS U N I T S -ERGSIGH.

CKHM
C KL H M
C KL H M
C KL H M L M L C KH C KHML
r************************************
**********+************E*
***********+*
SUBROUTINC
E K H M (LT y I W O R K * W O R K v H M L l

T H I SS U B R O U T I N ER E T U R N ST H EE N T H A L P I E SI NY O L A RU N I T S .
R E F E R E N C EE O U A T I O N ( 1 1 .4.3).

INPUT
T - TEMPERATURE.
C G SU N I T S - K
IWORK - A R R AOYI FN T E G EIRN T E R N A L
I SI N I T I A L I Z E D BY T H EC A L L
W O RSKP A C E
TH .IE
U O RAKR R A Y
T O S U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *AI TL E A S TL E N I W KS. E EC K I N I T FOR
D E T A I L SC NT H ER E P U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI N L TERNAL WORK S P A C TEH. E WORK A P R AIYS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N W O R K ( * ) A TL E A S TL E N W KS. E EC K I N I T FOR
D E T A I L SC NT H ER E O U I R E C L? E N G T H OF WORK.

OUTPUT
HHL - A R R A Y OF E N T H A L P I E S I N M O L AURN I T S FOR T HKESKP E C I E S .
C G SU Y l T S -ERGS/MOLE.
D I M E N S I O N HML. ( * I A TL E A S TK K .

135
S CKHMS CKHES CKHMS
*************C***********************
.........................
*************
S U B R O U T I N EC K H M S( TIIW O R K I W O R K I H M S )

T H I SS U B R O U T I N ER E T U R N ST H EE N T H A L P I E SI NM A S SU N I T S .
REFERENCEOUATION (11.4.14).

INPUT
T - TEMPERATURE.
C G SU N I T S - K
IWOFK - A R R A Y OF I N T E G E !RN T E R N A L WORK S P A C ET.HIEW O RAKR R A Y
I SI N I T I I L I L E DB YT H EC A L L T O S U B R O U T I N EC K I N I T .
DIMENSION I Y O R K I + A1 LT E A S LT E : i I C ( KS. E E
CKIlrilT FOR
DETAILC SNTHK EEOUJRED LENGTH OF I W O R K .
WORK - A R R A Y O F R E AI LN T E R N A L WORK S P A CTEH.WEO RAKR R A Y I S
I N I T I A L I Z E DB YT H EC A L LT OS U R h O U T I N EC K I N I T .
D I M E N S I O NW O R K ( * A) TL E A S TL E N W KS. E EC K I N I 7F O R
D E T A I L SO NT H ER E O U 1 P . E DL E N G T H OF WORK.

OUTPUT
WS - A R R A Y OF E N T H A L P I E S I N M A SUSN I T S
-
ERGS/GM.
FOK T HKESKP E C I E S .
C G SU N I T S
D I M E N S I O N h " S ( * 1 AT L E A S KT K .

C KCHKC
UHKROCHTKKO'HTROTR T C K H O R@TR T CKH
.....................................
**9*9+0*1*C***$*+********
**O**+*******

S U B R O U T I NC
E K H O R (TT t I W U R K , W O f ~ k t H O F . I I

T H I SS U B R O U T I N EP E T U R N ST H EN O N D I M E N S I O N A LE N T H A L P I E S .
R E F E R E N C EE O U A T I O N ( 1 1 . 4 . 3 1 OR ( 1 1 . 4 . 7 1 .

I NP U T
T - TEMPERATURE.
C G SU N I T S - K
IWORY - A R R AOYIFN T E G EIRN T E R N A L WORK S P A C ET .H E IWORK ARRAY
I SI N I T I A L I Z E D RY T H E CALL T O S U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K f * ) A T L E A S TL E N I W KS. E EC K I N I T FOR
D E T A I L SC NT H E ilEC1JI F F D L E N G T H O F I U U R K .
WORK - A R R A Y OF R E AI NL T E R N h L . WORK S P A CTEHW . EO RAKR R A Y I S
I N I T I A L I Z E 0 B TY H C EALL T O S U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S LT E N W KS. E E
CKINIT FOG
D E T A I L SC NT H ER E Q U I R E DL E N G T HO FW O R K .

OUTPUT
HORT - A R R A Y O F N O N D I M E N S I O N AEL N T H A L P I E S F O P T H KESK P E C I E S .
C G SU N I T S -
NONE.
C I M E N S I O N H O R T ( *Al LT E A S K
TK.

CK I
CNKD X ICNKD X I CNKD X I CN KD IXCN KD X I FlOX
*.+***********4********************4*
+++***+*+*r+**+*++a*t**++
*************
SUBROUTINC
EKINDX (IWORK,WORKIMM~KK~IIILENEL~LENSY~~NFIT~
8
T H I SS U B R O U T I N ER E T U R N S A G R O U P OF I N D I C E SD E F I N I N G THE
S I Z E OF T H EP A R T I C U L A RR E A C T I O NM E C ' I A N I S M .

IN P U T
IWORK - A R R A Y O F I N T E G EIRN T E R N AWL O RSKP A C ET .HI EW O RAKR R A Y
I SI N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( * Al TL E A S TL E N I W K S. E EC K I N I T FOR
D E T A I L SC NT H ER E O U I R E DL E N G T HO FI W O R K .
WORK - A R R AOYRFE AI NL TERNAL WORK S P A C TEH.WE3 RAKR R A Y I S
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
 D I M E N S I O N WORI(.(*I A LT E A S LT E N W K . S E E C K I N I FT O R
D E T A I L SO NT H ER E Q U I R E DL E N G T HO F WORK.

OUTPUT
t!M - T O T A L N U M B E R O EF L E M E F i T S I N MECHANISM.
VK - T O T A L NUMBER OS FPECIES IN MECHANISM-
I1 - T 9 T b . L N U M B E R O FR E P C T I O N SI NM E C H A N I S Y .
LENEL - T O T A NL U Y R E O R AFH1 O L L E R I T CH H A R A C T E R ISTN H E
E L E M E N TN A M E S .
LENSYY - T O T AN L U V B E RO A
S P E C i ES N A M E S .
FH1 O L L E R I T HC H A R A C T E R S I N THE

NFIT - N U M B EORCFO E F F I C I E N TIFSNI TTSTOH E Q M O D Y N A M I C

D A T FA O OR N TE E M P E R A T U R RE A N G EN. F I T = N U M B E R OF
C O E F F I C I E Y TIPSNO L Y N O M I AFLI TTSCOP / R + 2.

CKINC
l TK I N C
I TK I N C
I TK I N ICTK l N lCTK I N I T
**+4*****++**~?****+*************v**?
***.*++**~+*+*?***++*****
******?**+*?c
S U B A O U T I N EC K I N I T ~ L ~ ~ I W K ~ L E N W K ~ L I N K ~ L O U T ~ I W O R K ~ ~ ~ l R K I

T H I SS U B R O U T I N ES E R V E ST OR E A DT H EL I N K I N GF I L EA N D
C R E A TTEHIEN T E K F J A L WORK A R k P Y SI W , O RAKNW DORK.
C K I N I TM U S T B E C A L L E DB E F O R EA N YO T H E RC H E M K I NS U B R O U T I N E
IS C A L L E DT. H E WORK A R R A Y M S U STTH E N B E M A D AE V A I L A B L E
A SI N P U TT O T H E O T H E R C H E Y K I NS U B R O U T I N E S .

I N PUT
LENIWK - A C T U A DL I M E N S I O N OF T H IEN T E G E R WORK AF.RAY9 I W O R K .
THE MINl'iUM LENGTH O IFW O R K I * ) I S CUMPLJTED FROM T H E
F O L L O W I N GF O R M U L A .
LENIWK = MM*iLENEL+KKI + KK*(LENSYM+ZI +
I 1 * (2*MAXSP+MAXTR+4 I + 1
WHERE-
MI* = N U H D EO RF ELEMENTS I N H f L f t i ~ ' l 1 S H .
K K = N U M B E R OF S P E C I E S I N M E C l i A N I S P .
I 1 = N U M B EORF R E A C T I O N SI NH E C I ~ A N I S M .
L E N E L = NUMUER flF A H 1 O L L E R I l tSi Y M B O L S I N THE
E L E M E t JNTA M E DS . F A U L T I S L E N E L =UZN L C S S
t t l IEN T E R P R E T E R IS C t i A N G t D .
1;NSYt-i 7 YIJFIOER OF A 1 t l O L L E ~ I l HS Y M B O L S I N THE
S P E C I E S N A M E SD .E F A U L T I S L E N S Y M I l IOJ N L E S S
. T f t IEN T E R P K E T L R IS CHANGED.
MAXSP = YAXIYUM NUMOEK O F S P E C I E SA L L O W E D IN
O NREE A C T I O ND.E F A U L T I S H A X S P =U6N L E S S
T H IEN T E R P R E T E R IS CHANGED.
M A X T B E- M A X I I l U MN U M B E RO FE N H A N C E DT H I R D BOOIES
A L L O W EIODNNREE A C T I O ND .E F A U L T IS
M A X T B = U6 N L E 5 TS H C !NTERPRETER I S CVANCED.
I F NC O t l A N G E AS R MEADE I N T H IEN T E R P R E T E R T H FE D R Y U L A
F O RL E N I W K IS-
LENI'dK = MM*(2+KKl + K K * ( 1 2 1 + IIh(221 + 1
LENWK - A C T U ADL I M E N S I O N
T t l E M I N I M U M L F I i G T I i OF
Of' T H E REAL. W Q R K A R h A Y W,O R K .
W O R K I + I IS C O M P U T EFDR O TMH E
F C L L O W IN G F O R M I ] ' 4 .
LENWK = h,,I KK*(NCPZT?t81 t I I * f Y A X T 9 + 4 ) + 3
WHERF-
N C P 2 T 2 = T HNEU M B E R 3F C O E F F I C I E N T S I N ? H E F I T S
T TOH TEt i E R M O D Y N A M I PC R O P F R T I E TSI M E 2S.
r t i E D E F A L I L T I S N C P 2 T 2 = 1 4U N L E S ST H E FORM
OTFH TEl i E R M O D Y N A M I D C A T BA A S E IS C H A N G E D
I N T HIEf l T E R P R E T E R .
I F NO CHANGEA SRM E ADE I N T H IEN T E R P R E T E R T H FE O R M U L A
F O RC E N W K I S-
L E N W K = MM + Y K + ( Z Z I t J1*(13) + 3
LINK - L O G I C A L F I L E N U M B E RF O RT H EL 1 N K : N GF I L E
LOUT - O U T P U T F I L EF O RP R I N T E DE R K O RM E S S A G E S .

OU T P U T
IWGRK - A R R A Y O F INTE!..EC' iNTL9PJAL H0H.K SPCiE. iYt: 5lARTIhlG
 A D D R E S S E SF O RT H EI W O R KS P A C EA R ES T O R E D
I N C O M M C N / C K S T R T S/ .EAEP P E N D I X A F O TRH DE E T A I L S .
D I M E N S I O NI W O R K ( *A) TL E A S TL E N I W K .
WORK - A R R AOR
ADDRESSES
YFE AI NL T E R N A L
FOR THE WORK SPACE ARE
W O RS KP . 4 CTEHS. ET A R T I N G
STORED
I N C O M M O N / C K S T R TS/ .EAEP P E N O l X A F OTRHDEE T A I L S .
D I M E N S I C NW O R K ( *A) TL E A S TL E N W K .

CCKK I TTRR C K I CK T 4 C K II T i ? C K I IT TRR

****+*+*+*f++t*n**+Lf0*h.0ff0*+*++4*+
**+***4*****rh******++*84
*************
S l l B R O U T I NC
E K I T (RI W O R K ~ W O R K . I T H B I I R E V )

T H I S U B R O U T I N ER E T U R N S A S E TO F L A G SI N D I C A T I N GW H E T H E R
THE REACTIONS ARE REVERSIBLE 3 R W H E T H E TR H E C YONTAIN
A R P I T R A R YT H I R O@ C n l E S .

INPUT
IWORK - A R R A Y O F I N T E G EI RN T F R N A I . . WORK S P A C E
I S I N I l l A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
TH
. IE
WORK APRA'f

D I M E N S I D WI W O R K ( *Al TL E A S TL E N I W KS. E EC K I N I T FOR

D E T A I L S CFI T H ER E O I J I R E DL E N G T HO FI U O R K .
WORK - A R R A Y OF Q E AI N L TEFNAL WORK S P A CTEtW .i EO G K
I N I T I A L I L E D B Y T H EC A L LT OS U B R O U T I N EC K I N I T .
AR?.AY 1s

DIMENSION W O R K ( *A) LT E A S LT E N W KS. E E

CKINIT FOR
D E T A I L SC NT H ER E O U I R E DL E N G T lOl FW n R K .

OUTPUT
ITHB - A R R A Y OF F L A G S R F G A h D I N G T H F E9 EO DRYE : C , T I O N S .
I T H B ( I I = -1 R E A C T I O N I I S NOT A T H R F LB.O DRY E A C T I O N
W I T H ti F O R T H E THIRD BODY.
ITHB(II= 0 R E A C T I O N I IS A T H R E E @ O D Y P E A C T I O NW I T H
M A ST H ET H I R DB O D Y , 81.1: W I l l i NI' EVHHANCFD
T H I R DB O D YE F F I C I E N C I E S .
ITliB(Il= N R E A C T I O N I :S A T H R E E BODY R E A C T l l l W W I T H
M A S T H ET H I Q OB O D YAt N D I N AOOITION
T H E RA ER E N S P E C I E SU I T HE N H A N C E DT l ( i R 0
B O D YE F F I C I E N C I E S .
O I H E N S l C l t 4 I T V f l I *Al1TE A C . T 11

IREV - A R R A Y O F F L A GRS E G A R D I N TGHRE E V E R S I B I L I TAYN TGH E

N U M B E R OF S T O I C H I O M E T R I CC O E F F C l IENTS OF T H E I I
REACT ICNS.
I R E V ( I l = + NP E A C T I O N I IS R E V E I I S I B L EA N 0I TH A S N
NON-ZEQO S l D l C H I O M E T H I C C O E F F I C I E N T S .
I R E V ( I 1 a - NR E A C T I O N I I S I R R E V E R S I B L EA N DI TH A S N
N O N - Z E R O S T O ! C H l O M E T R I CC O E F F I C I E N T S .
DIHFNSICN I R E V ( *A) ITL E L ' T I1

CKPYWCCKHMWC
CKMHWC
CKHMWC CkMHWC CKHMMC
.....................................
***************9*********

*************
S U B R O U T I N EC K N M W C( CItW O R K . W O R K I W T M I

T H I SS U B R O l J T I N FR E T U R N ST H EM E A NN O L t C U L AR W E I G H T OF TtiE
GAS MIXTURE GIVEN THE MOLAR C O N C E N T R A T I O N SR. E F E R E N C E
E Q U A T J O (N1 1 . 2 . 5 ) .

INPUT
C - M O LCAOR N C E N T R A T I OTS
- ON
KHPFK
SEE C I E S .
MOLE/CH**3
C G SU N I T S
D I M E k S I O N C(*l AT L E A S KT K .
IWORK - A R R AOYI FN T E G EIRN T E R N AHLO RSKP A C ET .HIEW O RAKR R A Y
I S I N I T I A L I Z E D BY T H EC A L L TO S U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K ( * I A LT E A S LT E N I W KS. E C E K I N I FT O R

138
 D E T A I L SO NT H ER E Q U I R E DL E N G T H O f IWCRK.
WORK - A R R A Y O F R E AI LN T E k N A L WORK S P A C TEH.WEO RAKR R A Y IS
I N I T I A L I Z E D B YT H EC A L LT 3S U B R O U T I N EC K I N I T .
DiMFNSION W O R K ( *A) LT E A S LT e N W K . S E E C K I N I T FOR
D E T A I L SO NT H ER E Q U I R E 0L E N G T l i O F WORK.

OUTPUT
WTM - M E AMNO L E C U L AWR E I G HOTFHSEP E C I EMSI X T U R E .
C G SU N I T S - T,M/MOLE.

MMWXCKMHWXCKMMWXCKMMUXCKMHWXCKMMWX
.....................................
.........................
*************
S U B R O U T I N EC K M M W X( XI,W O R K t W O R K y W T M )

T H I SS U B R O U T I N ER E T U S N ST H EM E A NM O L E C U L A RW E I G H T OF T H E
G A SM I X T U R EG I V E NT H EM O L EF R A C T I O N SR. E F E R E N C E Q U A T I O N
! I 1 -2.4).

I !I P U T
x - M OFLhEA C T I O N S O F TSKHPKEE C I E S .
C G SU N I T S - NONE.
DIHENSION X(*) A LT E A S KTK.
IWORK - ARRA'f O F I N T E G EIRN T E R N AWL O RSKP A C ET .HIEW O RAKR R A Y
I S I Q I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
OIMENSION I W U P ~ . . l *Al LT E A S LT E N I W KS. E E C K I N i T FOR
D E T A I L SO NT H ER E W I R E DL E N G T HO F IWORK.
WORK - A R R A Y O F R E AI LN T E k N A L WORK S P A CTEHW . EO RAKR R A Y IS
I N I T I A L I Z E D B TY H C EALL T O S U B R O U T I N EC K I N I T .
D I M E N S I O N W O R K ( *A) TL E A S T LENWK. S E EC K I N I T FOR
D E T A I L SC N THE G E O U I R E D L E N G T HO FW O R K .

OUTPUT
KTM - H E AMNO i . F C U I . AWRE I G H T O F T HSEP E C I EPSI X T U K E .
CGS UNITS - GM/MDLE.

CKMMWY
CKYMHY
CKMMWY C Kt4 YWY CKMYWY
CKMMWY
+ t O + f * b * + C + * * * t * * * * + * ~ * * C t + * 0 4 + *
OdQ**+St**+****f0*0***t**
**v9*********
SURROUTINC
E K M Y W (YY . I W O R K y W O R K y W T M I

T H I SS L S R O U T I N ER E T U R N S T H E M E A NM O L E C U L A RW E I G H T OF ? l i E
G A SM I X T U R EG I V E NT P E M A S S F K A C T I O N SR. E F E R E N C E Q U A T I O N
(11.2.21

INPUT
Y - A R R A Y O F M A FS RS A C T I O N S 3F TS H
KP K
EE C I E S .
CGS U N I T S - NONE.
D I M E h S I C l N Y ( * ) A LT E A S KT K .
IWDRK - A C R 4 Y O F I N T E G E1RN T E P . N AULO RSKP A C ET .HI EW O RAKR R A Y
I S I N I T I A L I Z E D9 YT H EC A L LT OS U B R f l U T l N EC K I N I T .
CIMENSION I W O F K ( *A) LT E A S CT E N I W KS. E E
CK!NIT FOR
D E T A I L SO N THE R E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI LN T E E N A C WOR SK PACE. T H E WOR A KR R A Y IS
I N I T I A L I Z E D B Y T H EC A L LT OS U B R O U T I N EC K I N I T .
DIMFNSION W O R K ( *A) LT E A S LT E N H K . S E E C K I N I TF O R
D E T A I L S ON T H E P E Q U I R E DL E N G T HO F WORK.

139
KNCF CKNCF CKNCF CKNCF
.....................................
.........................
*********<\***
S U B R O U TI N C K N C F (E13)IMv I W O R K , W O R K , N C F !

T H I S U B k O U T I N ER E T U R N ST H E L E M E i T A C
L O M P O S I T I O NO TF H E
SPECIES.

INPUT
r(DIM - A C T I J Af .L! E SDTI M E N S I O N
M D l M Y U S T B E G R E A T E RT. H A N
OF T WDOI M E N S I O N AALR R A Y .
OK E O ( J A TL O T H ET O T A L
N U M B E R OF E L E M E N T S , M M .
IWORK - A R R A Y O F I N T E G EIRN T E R N AWL O RSKP A C ET .HI EW O RAKR R A Y
IS I N I T I A L I Z E D HY T t i f C A L L T O S U R R O U T I N EC K I N I T .
D I M E N S I O N IWflliKl*) A TL E 4 S TI - E N I W KS. E EC K l N I T F3b
D E T A I L SO NT H ER F O U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F S E AI LN T E K N A L WORK S P A C E . THE WORK A R R A Y I S
I N I T I A L I Z E D 5 Y T H EC A L L T O S U B R U I J T I N EC K I N I T .
D I M E N S I O N W O R t i ( * ) ALTE A SLTE N W KS. E CE K I N IFTO R
D E T A I L SO N TllE REQUIRED L E N G T HO FW O R K .

ou T P U T
NCF - M A T R IGXI V I NTGHEEL E M E N T AMLA K E UOPF EACH SPECIES.
N C F ( YIK I I S N U M B E R OF A T O M O S TF H E M T HE L E M E N TI N
T H E K T HS P E C I E S .
O I M E h S I C I N C F I : 4 D I M , *El X A C T L YM O I N FOR T H EF I G S T
U 1 H E N ~ I I ) N ANI) AT L E A S T K K , T H TEO T ANL U M B E R OF
S P E C I E SF,O THH E SECOND. M D I M U SRTAELTE A S T b;Mt
T HTEO T ANLU M B E R [IF E L E M E N T ISN ! i l E DROBCEM.

C K N UC K N U CKNU C KNU CKhU C UNU

+***rUb*0t8*00*L+fC***tl9t.+it**t*trt

*************$***********
*************
S U B R O U T I N EC K N U( K C I Y vI W U R K + W O & K I N I J K I 1

T H I SS U R P O U T I N ER E T U R N ST t i ES T O I C H I O M E T R I C ClltFf ICIEN15
O FT H ER E A C TI O NM E C H A N I S M R. E F E R E N C EE Q U A T I O N S( 1 1 .5.1l
A N (D1 1 . 5 . 3 1 .

INPUT
KDIM - A C T U A L F I u S T DIPEN.;5lC1t.l OF TW l O I ~ E N S I O N AAL R R A Y .
K O I MM U S TB EG R E 4 T E ET t i A N O R E Q U ATLOTtcE T(JTAL
N U M B EO RSFP E C I E SK,K .
IWORK - A R R Af YlI FN T E G EIRN T E P N A L WORK S P A C ET .H E I V O HAKR R A Y
I S! N I T I A L ! Z E D tlY T V C C A L L TO S U B R C U T I N E CKIN!T.
D I H k N S l O N ! W f l R K ( * l A T L E A S T I c N I W KS. E EC K I N I TF O R
D E T A I L SO NT H ER t O U I R E D L E N G T t i OF I V O R K .
WORK - A R R A Y OF R E AI LN I E H I 4 A L WORK S P A C E . 1 H E WOR AK RRAY 15
INITIALILEO EY T H E C A L L ro S u m o u T I t d E CKINIT.
DIMENSIOW N O R K ( *A)LTE A S LTE N W K . S E E C K I N I T FOR
D E T A I L SO NT H EK E O U I R E DL E N G T H O F WOGK.

OUTPUT
NUKI - M A T R I X OF S T O I L H I O M E T R ICCO E F F I C I E N TFSOTRHKEK
S P E C I E S I N T H E 1 1 R E A C T I O N SN. U K I ( K , I T)S H E
S T O I C H I O M E T R I CC O E F F I C I E N TO FS P E C I E S K I N REACTlDN I.
D I M E N S I Q NN U K l ( K O I H , * EI X A C T L YK O I MF O RT H EF I R S T
DIMENSION AND AT L E C S T I 1 F O R T H E SECUi4f).

140
CK CKPC CKPC CKPC P CC K P C CKPC
*.*** ~~**************4****** #**********
*******+rlQ************f*

*************
S U B R O U T I N EC K P C( R H U I T I C ~ I W O R K ~ W D R K ~ P )

THISUBROUT!NR E E T U R N TS H P
ERESSURE OF T HG
E AH SIXTURE
G I V E N THE M A S SD E N S I T YT, t M P E k A T U R E AN0 M O L A CR O N C E N T R A T I C J % S .
REFERENCEQUATION (11.2.11.

INPUT
RaO - M AOSESN S I T Y .
C G SU N I T S - GH/CM**3.
T -
C -
TEMPERATURE.
C G SU N I T S
H O L AC
-
RO N C E N T R A T i O N S
K
OF T t I E k K S D E C I E S .
CGS U N I T S - HflLE/CY**3
D I M E F t S I O h ( C ( * 1 A LT E A S T KK.
IWURK - A R R A Y OF I N T E G EIRF J T E R N A L +!C%IC S P A C ET .HI EW O RAKR R A Y
I S ! K I T I A L I Z E D BY T H t C b l i 1.7 ' U B R U U T I N EC K I N I l .
I , I M E r . I S I C INW n Q K ( A
* lT L L t ' f LENIWK. S E E C K I N I T C'JQ
D E T A i t i O N T HR E E Q U I R E lD. E ; 4 G T i l GF TVORK.
W9P.l A R R A Y U F R E IAQL T E R N A L WORK S F A CTEH. E W O R K A K k A Y IS
I N I T I A L I L F D BY T H E C A L LT OS I J F R O U T I N EC K i W I T .
DIHENSI'ON WflRI:(*l ALTE A SLTE N W K . S E E CKlNll 609
? E T A I L S C'J THE k F G U I R E DL E N G T H OF WClRK.

OlrTPLiT
P - PRESSURE.
C G SU N I T S - DYNES/CK**2.
PX CKPX CKPX c I:!
.....................................
.........................
*x****+***4**
SUeROUTINC
E K P (XR H O I T ~ X , I W O R K I W O R K ~ P I

THIS SUBROUTINE RETURNS T H E P R E S S U R E OF T H E

GAS
MIXTURE
GIVEN THM E ASD S E N S I T YTt E M P E R A T U R A
END MOLE F P . A C T I O N S .
P . E F E R E N C EE O U A T I O N ( 1 1 .2.11.

INPUT
RHO - VASD SENSITY.
CGS UNITS - GM/CM**3.
T - TEMPERATURE e
CGS U N I T S - K
X - M O L EF h A C T I C N S O F T M E kt. S P E C l t S .
C G SU N I T S - NONE.
D I M E N S I O N X ( * ) ALTE A SKT K .
IWOhK - ARHAY O F ; N T E G E R I N T E R N A L W O R K S P P C ! . l k k iWODY ARRAY
I S 1 N l T 1 ~ . i Z E D 9Y T H E C A L TL OS U R R O U T I f 4 CE K I N l l . .
D I M E N S I O N I W O R K ( * ) A LT E A S LT E N I W K . S E E C K I ! 4 I F[1R
D E T A I L SO N THE F t E O U I R E 3 L E N G T H OF I W O R K .
WORK - A9::AY O F R E AI LN T E R N AGL U HSKP A C E . THE WORK A R R A Y IS
i f J I T I A L l t L D BY T H E CALL TO SUBROUTINE CKINIT.
DIMENSION W(lRK(*) 4LTE A SLTE N W X . S E E C K I N I T F39
D E T C I L S O N THE R E Q U I R E D LENGTH @W F ORK.

ou T P U T
P - PRESSUFE.
CC-S U N I T S - DVNS/CN**?.

KPY CKPY FY CK P Y C K CKPY CKPY

***.*L4**~t***~*+~r+**********~**+***
L************************
*+*******f***

SUBKDUTINE
CKPY
(Rh~~,T.Y~IWOHK~WORK,PI

THIS bBPOUTINE htlLFcNS I h E P R E S S O R E 01- THE G A S MIXTURE

G I V E NT H E M A S S D E N S I T YT. E M P E R A T U R A
END
M A S FS R A C T I O N S .
a E F E R E N C E O U A T I O 1Y1 1 . 2 . 1 0 ) .

I NP U T
RHO D EMN 4SSI TS Y .
CGS UNITS - GY/CY+*3.
T - TEMPETA* IRE.
C G S UrY I T S - K
Y - A R R A Y CIF M A S S r d 3 L T i : J t d S (.It- TSKHPKE C I E : .
CGS I J Y I T S - NONE.
D I M E N S I O N Y ( * I ALTE A SKT K .
IWOPK - A R R A Y O F I N T E G E R 1 N T E H N A I . W O R d S P A C E . :Ilk IWORK ARRAY
I SI N I T I A L I Z E D B Y T H E C A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K ( * ) A TL E & S TL E N I W K . S E E C K I N I T FOR
D E T A l C SO NT H E FtECIUIRED L E N N H OF I W O R K .
WORK - A R R 4 Y (IF R E AI NL T E R N A L WORK S P A C E . THE WORK A R R A Y IS
I N ! T I A L I Z E D9 Y T H E C A L L TO S U B R O U T I N EC K I N I T .
DIMENSION H O R K ( *AI LT E A S LT E N W K . S E E C K I N I T FOR
D E T A I L S C N THE R E O U I I I E D L E N G T H O F WORK.

OUTPUT
P - PREsSUaE.
CGS UNITS - DYNES/CH**Z.

142
CKOC CKOC CKOC CKOC C KCC
.....................................
*******************u**~**
********+****
SUBROUTINC
EKQC
(TvC~IWORKIWORK~ROPI

?HIS SUaROUTlNE RETURNS THE RATE 3 F P R O G R E S SV A R I A B L E S FOR

THE R E A C T I U N SG I V E NT E M P E R A T U R EA N DM O L A RC O N C E N T R A T ! O N S .
R E F E R E N CEEO U A T I r 3 U S (11.5.41 AND (11.5.111.

INPUT
T - TEHPEP.ATUQE.
CGS U Y I T S - !(
C - M U LCAGRN C E N T R A T I D N S O F TSKHPKEE C I E S .
C G SU N I T S - MOLE/CM**3
D l Y E N S I O h Cl ( * Al TL A S TK K .
IWORK - A R R A Y OF I N T E G E IRN T E R N A L W O RSKP A C E . T H E I W O RAKR R A Y
IS I N I T I 4 C I Z E OB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( * l AT L E A S LT E N I W K . S E E C K I k E T FOR
D E T A I L SO N THE R E O U I R E DL E N G T H OF I K O R K .
WOQK - A z R kORYFF AI NL T E R N A L W O RS KP A C E . T H E W O RA KR R A Y IS
I N I T I A L I Z E D BTYH E CALL TO SURkOUTINF CKINIT.
O I M E N S I O NW O R K ( *A) TL E A S TL E N W K . S E EC K I N I T FOR
D E T A I L S CN T H E R E d U I K E I L) E N G T HO F WORK.

OUTPUT
RDP - A R P A Y IF R A l E O F P R O G S SVSb R I A B L E S FOP. THE II
REACTIOGS,
C G SU N I T S -
MOLES/(CM**3*SECl.
D I M T N S I C N R O P ( *A)LTE A S T II.

CCKKOQXXPP C K Q XCPK Q X PC K Q X P CKOXP

.....................................
*:*****+***************,*
**$**********
S \ J B R O U T l ? . 1CE K O X(PP I T , X , I W O R K , W O R K I R O P )

T H I S U ! ? E O G T I N EK E T U R N ST H ER A T E OF V f i O G K E S 5 V i R l A f 3 L E S F O R
THE REACTIONS GIVFY P R E S S U R ET, E M P E R A T U R E ANI.; VOLE FRACTIONS.
R E F E R E N CEEO U A T 1 3 Y S (11.5.L) AND ( 1 1 . 5 . 1 1 ) .

INPUT
P - PRfS5UQF.
C G SU F I I T S - DYNES/CM**Z.
T - TEMPERATURE.
C G Sl J N l T S - K
X - M OFLPEA C T l C , N S O F TSKHPKEE C I E S .
C G SU N l T S - NINE.
D I M E N S I O N X ( * ) A TL E A S T KK.
IWOkK - A R R A Y O F I N T E G EIRN T E R N b l . W O RSKP A C E . . H E I W O RPKR d A Y
I S I N I T I A L I Z E D BY T H E C A L L Tl S U R R O I I T I N EC K i N I T .
D I Y E N S I O NI W O R K ( * A) TL E A S TL E N I U K . S C E C Y I N I TF d R
D E T A I L SC NT H ER E O I J I R E DL F N G T HO FI W O R K .
WORK - A R R A Y OF R E AI N L TERNAL WORK S P A C E . T H E !d3RK AP.RAY 1 s
I N I T I A L I Z E D B YT H EC A L TL O5 l J B R r l U T I N EC K I Y I T .
O I V E N S I O NW O P K ( * ) AT L E A SLTE E I W K . S E E C K I N I TF O R
D E T A I L SO NT H EP E O U I R E CLI E N G T H OF WORK.

OUTPUT
ROP - A R R A Y O F P A T E O F P R O G R E S S V A R I A B L E S FOR T H E II
REACTIONS.
C G SU N I T S -
M2LES/(CH**3*SECI.
D I Y E N 5 I O N R O P I * l ALTE A S T II.

143
QXR CKQXR CKOXR CKOXR
.....................................
.........................
************+
S U e R O U T I N CE K Q X R (RHO,T~X,IWORK,WORK~ROPI

T H I S U B R O U T I N ER E T U R N ST H ER A T E OF P R O G R E S SV A R I A B L E S FOR
TtiE7EACTIONS GIVEN MASS D E N S I T YT, E M P E R A T U R E
AND MOLE
FRACTIONR S .E F E R E N CEEQ U A T I O N S 1 1 1 . 5 . 4 ) AND 1 1 1 . 5 . 1 1 ) .

INPUT
RHO - MASS DENSITY.
C G SU N I T S - GM/CH**3.
T - TEMPERATURE.
icj U N I T S
X - M O L FE Q A C T I O N S OF T H E KK5PECIES.
CGS U N I T S - NqNE.
OIHENSION X ( * ) A T L E A SKT K .
IWORK - A R R A Y O F I N T E C E FI N. T C R N A L WORK S P A C ET .HI EW O RAKR R P t
I SI N I T I A L I L E D BY T H E C A L TL OS U B R O U T I N EC K I N I T .
O I Y E N S I O N I W O R K ( * ) A T L E A S LT E N I W KS. E EC K I N I T FOF.
O F T A I L SO NT H ER E O U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y OF K E AILN T E Z N A L WORK S P A C ET .H E WOHK A 9 R A I S
I N I T I A L I L E DB Y T H E C A L LT OS U P R O U T I N EC K I N I T .
D I M E N S I O N W O R K ( * ) A LTE A S LTE N W KS. E E C K l N i T F09
D E T A I L SO N THE R E Q U I R E DL E N G T H OF W 3 R K .

OUTPUI
ROD - ARRAY f l F R A T E O F PROGRESS V A R I A B L E S FOR THE I1
REACTIONS.
C G SU N I T 5 - 1~~1.ES/(Cr**3*SECl.
U I f 4 E N S I 0 N R f j P ( * l A T LEAS? I 1.

CXOYP CKQY P C K Q Y P C K O YCPK O YCPK Q Y P

*4******C***r******+*~***************
n*:hC+++t+C4***+++*+*C++*+
*********LC*+

i NPUT
P - PRESSURE.
C G LSJ N I T S - DYNES/CM**2.
T - TEMPERATURE.
-
Y - CLS UNITS
ARRAY O F MAS
CGS UNiTS
FR
-
K
SACTIONS
NUN.
?F T H E KS KP E C I E S .

D I M E N S I O NY t +Al TL E A S TK K .
IWORK - A R R A Y OF I N T E G EIRN T E R N AWL O PSKP A C ET .HI EW O RAKR R A Y
SI INITIALIZED B Y THE C A L L TO SUBROUTINE CKINIT.
D I M E N S T O N IWOP.K(*) A LI E A S TL E N I U K S. E EC K I N I T FOR
D E T A I L SO NT H E R E U i J I R E D L E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI NL T E R N A L WORK S P A STHW . EO K K ARRAY I S
I N I T I A L I Z E 0 BY THE CALL 1 0 Sl.;ir:O?ITltJE CKINIT.
DIrlENSIOW N O R K ( *A) LT E A S LT E N W KS. E CE K I N I FT O R
D E T A I L SO NT H EK E U U I K E DL E N C l H OF K O R K .

OUTPUT
FtOP - A R R A Y O F K A l E OF P R O G R E SVSA R I A B L E S F O R T H IE1
REACT IONS.
CGS UNITS -MlJLES/lCM**3*SEC I .
OIHENS:@R N O P ( *AlLTE A S T 11.

I44
 CKOYR CKQYR CKOYR CKOYP,C K Q Y R CKOYR
****r********************************
.........................
*************
S l I B R O U T l N CE K P Y R (RHOIT,Y,IU~RKIWORKIROP)

T H I S U B R O U T I N ER E T U R N ST H ER A T E OF P R O G R E S SV A 2 I A R L E S FC%
T H ER E A C T I O N SG I V E NM A S SD E b i S I T YTt E M P E R A T U R EA N DY A S S
FRACTIONR S .E F E G F N CEEQ U A T I O N S (Li.5.41 A N D ( 1 1 . 5 . 1 1 1 .

INPUT
RHO - MASS DENSITY.
C L SU N I T S - GM/CM**3.
T - TEYPERATURE.

Y -
C G SU N I T S
A R R A Y O F Y A SF S
-
RAC
K
I OTN S O F T HkSEKP E C I E S .
C G SU N I T S - NONE.
D I Y E N S I O NY t z )A TL E A S T KK.
IUQRK - A R R A Y OF I Y T E G E IRN T E R N A L W O RSKP A C TEt.Ii W
E O RAKQ R A Y
I S I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K ( * ) A TL E A S TL E N I W KS. E EC K l N l TF O R
D E T A l L SO NT H ER E O U I P . E OL E N G T H OF IWORK.
WORK - A R R A Y O F R E AI LN T E R N A L WORK S P A C TE H. E WOR AK
PRAY IS
I N I T I A L ! : E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( * A) TL E A S TL E N W KS. E EC K I N I T FCJR
D E T A I L SO NT H Eh E Q U I R E OL E N G T H i l F WORK.

OUTPUT
ROP - A R R A Y O F R A TOPEFR O G R E SVSL R I A B L EFSOTRH E II
REACTIGNS.
CGS UNITS -MOLES/(CM**3*SEC
11.
1.
D I M E N S I O N R O P ( *A)LT E A S T

CCKI (RFH. HO CCC CCKCKRKQRHHOHDCOCC C K R

HOO
.....................................
.........................
+************
SURROUTINE
CKHHUC
(P,T,CIIWORKIHORKIRH~~

T H I S S I J 1 I R O U : I NFEE T U R NTSl i E MPSS D E N S I T Y O F T H EG A SM I X T t J k E

G I V E TN" E P R F S S l l F C , T S E P E R h T I J R E LND F O C A C
RO ; K E N T R A T I O N S .
R E F E R E & < ,EO U A T I 0 I . I [II.2.?1.

INPUT
P - PRESSIJOC.
CGS JlTS - CYNES/CH**2.
T - TEMPERATIIRE.
CGS U N I T S - K
C - M O L 2A0Rh C E N T R b T I O N S OF TSKHPKEE C I E S .
CGS U N I T S - MOLE/CY**3
D I M E N S I O N C ( * l A LT E A S KT K .
IWORK - A R R AOYI FN T E G EIRN T F R N A L W O RSKP A C TEH.i W
E O RAKR R A Y
I S I N I T I A L I Z E D RY T t l E C A L TL OS 1 . 1 0 R 9 U T I N EC K I N I T .
D I Y E N S I O NI W O R K ( +AI TL E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L SO N THF f i E O U l R E OL E N G T H OF !'r!C%K.
WORK - A R R A Y ILIF R E AI LN T E R N A L WORK S P A C TEH.WEO RAKR R A Y IS
I N I T l A C I Z E OB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( * A) TL E A S TL E N U KS. E EC K I N I T F-02

. OUTPlJT
D E T A I L S O N T H ER E O U I R E DL E N G T H OF WORK.

RHO - M AD SF SN S I T Y .
C G SU P I I T S - GM/CH**3.

145
OK XR H O X H O X C K R C K R HCOK XR HCOK XR H O X
*************a***********************
.........................
*************
S U B R O U T I N EC K R H O X( P t ' T , X , I W O R K ~ W O R K ~ R H O )

T H I S S U S R O U T I N ER E T U R N ST H EM A S SD E N S I T Y OF T H E
GAS
MIXTURE
GIVEN THE
P R E S S U P . ET* E M P E R A T U R E AND MO1.E FRACTIQNS.
REFERENCEQUATION (11.2.2).

I NPUT
P - PRESSURE.
C G SU N I T S - OYNES/CM**Z.
T - TEMPEPATURE.
C G SU N I T S - K
X - M OFLREA C T I O N S O F 1 H C SKPKE C I L S .
C G SU N I T S - NONE.
D I M E N S I O N X I * ) A T L E A SKTK .
IWORK - A R R A Y O F I N T E G E R 1 N T E R P ; LWLO RSKP A CTEH.I W E ORK 4R';-'i'.'
I S I N I T I A L I Z E 0 B YT H EC A L TL OS U B R O U T I N EC K I N l T -
DIMENSION I W O R K ( *A) LT E A S LT E N I W K . S E E C K i i . ( J T FOR
D E T A I L SO NT H ER E Q U I R E DL F N G T H OF I W O R K .
WORK - A R R b Y OF R E AI N L TERNAL WORK S P A CTEH. E WORK A R R AI YS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I Y E N S I O NW O R K ( *A) TL E A S TL E N W K . S E EC K I N I T FOA
D E T A I L S CN T H E R E W I R E D L E N G T H OF WOKk.

OUTPUT
RHO - MA
D SE SN S I T Y .
C G SU N I T S - GH/CM**3.

C KCRKHCROKHC
YKOKHC
YROKHYROHYO Y c wq m y
.....................................
.........................
*************
S U O R O U T I NC
E K Q H O (YP , T , Y ~ ~ W O R K , W O R K I R H O )

INPUT
P - PRESSIIRE.
C G SU N I T S - DYNES/CM**Z.
T - TEMPERATURE.
C G SU N I T S - K
Y - A R R A Y OF M A S FR SACTIONS O f TS H
KPK
EE C I E S .
CGS U N I T S - NONE.
DIMENSTON Y ( *A) LT E A S K
TK.
IWORK - A R R A Y OF I N T E G E IRN T E R N A L W O RSKP A C TE H
.I W
E ORK AP.RAY
I SI N I T I A L I Z E D B YT H EC A L LT OS I I R Q O U T I N EC K I N I T .
D I M E N S I O NI h ' O R K ( *A) TL E A S TL E N I W KS. E EC K I N I T F3R

WORK - D E T A I L SO NT H EF t E O U I R E DL E N G T H
A R R A Y OF R E AI N L TERNAL WORK S P A CTEHW
I N I T I A L I L E bB YT H EC A L LT OS U O R O U T I N EC K I N I T .
OF I W O R K .
. EO RAKR R A Y IS
D I M E N S I C ?W! O R K ( + ) AT L E A S T L E N W KS. E EC K I N I T FOR
D E T A I L S CN THE R E Q U I R E DL E N G T H OF WORK.

OUTPUT ,
RHO - M ADSESN S I T Y .
C G SU N I T S - GM/CM**3.

146
 CKR CKRP P CKR CKRP P CK? P CKR P
*++n*r***r+f*++*++++********
994*****+****************
*************
S U R R O U T I N EC K R P ( IWORK,WCF,KIRU,RUC~PA)

T H I SS U B R O U T I N ER E T U R N SU N I V E R S A LG A SC O N S T A N T SA N D THE
P R E S S U R E O F O N ES T A N D A R DA T M O S P H E R E .

INPUT
IWORK - A R R A Y O F I N T E G E IRN T E R N AW L O R SK P A C ET.H IEW O R AK R R A Y
IS I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *Al TL E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L SC NT H ER E O U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AILN T E R N A L W O RSKP A C TE H
.E WORK A R R A Y IS
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIMFNSION W O R K i . +A) LT E A S LT E N W Y ,S. E C
E K I N I FT O R
D E T A I L SC NT H ER E O U I R E DL E N G T H OF WORK.

OUTPUT
RU - U N I V E R S AG L ASCONSTANT.
CGS U N I T S - 8 . 3 1 4 E 7E R G S / ( M O L E * K I
RUC - IJNIVERSAG L A SC O N S T A N TU S E DO N L YI NC O N J U C T I O NW I T H
A C T I V A T I O NE N E R G Y .
P R E F E A R E DU N I T S - 1.987 C A L / ( M O L E * K J .
PA - P R E S S U G E O F O N SE T A N D A R AD T M O S P H E R E .
C G SU U I T S - 1 . 0 1 3 2 5 E 6D Y N E S / C M * * 2

C K S AC

SUBROUTINC
EKSAC ITtC.KDIM,IWORK~WORKtDWKDAI~

THISUBRUJUTINE RETURNS THE P A R T I ADLERIVATIVCS O TF H E

MOL49
PROOUCTION RATES OF T H S E P E C I E !S- I I T H
RESPECT TO T H PE R E -
E X P O N E N T I AC
L ONSTCNTS O TF H E
RFACTICNS GIVEN TEMPERATURE AND
M O L ACRO N C E N T R A T I O N SR .E F E R E N CEEQ U A T I O N (11.11.3).

INPUT
T - TEMPERATURE.
C G SU N I T S - K
5 - M O LCAORN C E N T R & T I G N S
C G SU N I T S - HOLE/CM**3
OF TSKHPKEE C I E S .

D I M F N S I O N C ( * 1 ALTE A SKT K .
KDIM - A C T U AFLI R SDTI M E N S I O N OF T WDOI M E N S I O N AALR R A Y .
K D I MM U S TB EG R E A T E RT H A NO RE O U A TL OT H ET O T A L
I4:JMBER O F S P E C l E SKt K .
IWORK - A R R A Y O K I N T E G EIRN T E R F I A L W O RSKP A C E
TH. IE
W O KAKR R A Y
! 5 I N I T ! A L I L E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI H O R K ( *AI TL E A S TL E N I W KS. E EC K I N l T FOR
D E T A I L SO NT H ER E Q U I R E Dl . E N G T I O
? IFW O R K .
WORK - A R R AORYFE AI NL T E R N AWL3 RSKP A CTEH.WEO RAKR R A Y IS
I N I T I A L I L t O BY T H EC A L TL US U B R O U T I N EC K I N I T .
D I M E N S 1 D t .WI O R K ( *A)LTE A S LTE N K K . S E EC K I N I T Fori
D E T A I L SC NT H ER E O U I R E DL f N G T HO F WORK.

OUTPUT

. 3WKDAI - M A T R I X OF P A R T I A LD E R I V A T I V E S O F T H EM O L A RP R O D U C T I O N
R A T E S OF T H EK KS P E C I E SW I T HQ E S P E C T OT H EP R E -
E X P O N E N T I ACLO N S T A N T S O F T H E I 1 R E A C T I O N SO.W K D A I
(K.11 I S T H EP A R T I A DL E R I V A T I V E OF T HH EOLAk
P R O D U C T I O NR A T E OF S P E C I E S K W I T HR E S P E C TT OT H E
P R E - E X P C N E N T I A CL O N S T A N T O F K E A C T I O N I.
C G SU N I T S - DEPENDS ON
REACTION
D I M E N S I O ND W K D A I ( K D I M t * E) X A C T L YD K I M FOR T H E
F I R S TD I M E N S I O NA N DA T L E A S T I 1 FOR T H SE E C C N D .

147
XCPK S A XCPK S A XCPK S A XCPK S A XCPK S A X P
************a************************
****+****+********~+*****
*************
S U B R O U T I N Ci K S A X P l ~ ~ T ~ X ~ K D I M ~ I W O R K , W O ~ K ~ D W K D A l l

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A LD E R I V A T I V E S O F T HM
E OLAR
P K O D U C T I O NR A T E S ClF T H ES P E C I E SW I T HR E S P E C TT OT H EP R E -
E X P O N E N T I ACL ONSTANTS OF T H ER E A C T I O N SG I V E NP G E S S U R E ,
T E M P E R A T U RAENMDC CFFR A C T I O N S
Q .E F E R E N CCEO U A T I O N 111.11.31.

INFUT
P - PRESSURE.
C G SU N I T S - DYNES/CI4**2.
T - TEMPERATURE.
CG3 UNITS - !(
X - M OFLREA C T l tTO5NKHPFSKEE C I E S .
C G SU N I T S - NCINE.
D I H E N S l L ? N X I * ) ALTE A S T KK.
KOIM - A C T U AFLI R S T D I M E N S I O N OTFWDOI M E N S I O N AALR R A Y .
K D I MM U S TH EG R E A T E RT H A N OR E P U A LT OT H ET O T A L
N U M B E R 3 F S P E C I E SK, K .
IWORK - A R R A Y O F I N T E G E1RN T E R N P t WORK. S P A C TE H . E I W O R K AQQAY
I S I N I T I A L I Z E 0B Y T H E C A L L 1'0 S U H R O U T I W EC K I N I T .
D I M E N S I O NI W O R K l * l A T L E A S LT E N I W KS. E E
CKIMIT F3E
@ E T AI L Sn NT H E REQLJIQ[I L C N G T H3 F IWORK.
WORK - A R R A Y OF- R AI Y LTERNAL 40RK SPACE. ? H E WORK A R R A Y I S
I N I T I A L I Z E D YY I t t E C A L TL iSl l J B R O U T I N EC X I N I T .
D I M E N S I OW N O R K ( -AILT. F A SLTE N W KS. E CE K I N I T FrJR
D E T A J L S Y N I d f : P E O U I + F I ) I . E N G T H OF ' J O R K .

C K S A XC
RK S A XC
RK S A X R CYSAXR C Y S b XC
RK S A X Y
******4*********v**o**v.**I************
***************r***+**V**
r*9*********w
S U B R O U T I N CE K S A X R lRHO,T,X~KT)IM~IL.!IlRK~WORKrUWliDAII

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A D L ERIVATIVES OF T H ME O L A R
P R O D U C T I O NH A T E S OF T H E S P E C I E SW I T HP E S P E C T TU T H E P R E -
E X P O N E N T l AC L ONSTANTS OF T ' I R EE A C T 1 I ) N S G ' V E Y MASS DENSITY,
T E M P E R A T l J RAENMDO LFER A C T I O N TR, .E F F R E N CEEQ U b T I O N iii.ii.3i.

INPUT
RH0 - MAD SE SN S I T Y .
C G SU N I T S - GM/Ct'**3.
T - TEMPERATURE.

- CGS U N I T S - K
OF T H E SKPKE C I E S .
X M OF LF EA C T I C I P J S
C G SU V l T S
DIMENSICIN
- NONE.
X ( *A, LT E A S KT K .
KOIM - A C T U AFLI R SDT I M E N S I O N OF T HDDI H E N S I D N AALR R 4 Y .
K O I MM U S TB EG R E A T E RT H A N OR E O U A TL OT H ET O T A L
N U M B E R OF S P k C I E SKv K .
IWORK - A R R AOYI FN T E G EIRN T E R N A L W O RSKP A CTEH. E IWORK ARRAY
I S I N I T I 4 L I Z E OB YT H EC A L LT OS U B R O U T I N EC K I N I T .
O ! H F N S 1 0 N I W O R K ( * I A LT E A S LT E N I W KS. E E CKINIT FOR
D E T A I L SC NT H ER E Q U I R E DL E N G T HO FI C I O R K .
WORK - A R R AORYFE AI NL T E R N A L WORK S P A C TEH. E WORK A R R A Y IS
I N I T I A L I Z E DB YT H EC A L L TI1 I ; 1 1 8 R U \ I T t N C
EKINIT.
 DIMENSION W O R K ( *A) LT E A S LT E N W K . S E EC K I N I TF O R
D E T A I L SC NT H ER E Q U I R E DL E N G T HO F WORK.

OUTPUT
DWKDAI - M A T R I X OF P A R T I A LD E R I V A T I V E S OF T H E MOLAR PRODUCTION
R A T E SO FT H EK KS P E C I E SW I T HR E S P E C TT OT H EP 9 c -
E X P O N E N T I ACLO N S T A N T S O F T H E I 1 R E A C T I O N SD.W K D A I
( K v I I I S T H EP A R T I A DL E R I V A T I V EO TF H EM O L A R
P R O D U C T I O NR A T EO FS P E C I E S K W I T HR E S P E C T T O THE
P R E - E X P O N E N T I ACL ONSTANT O F R E A C T I O N I.
C G SU N I T S - D E P E N D SO NR E A C T I O N
D I M E N S I O NO W K D A I ( K D I M , * EI X A C T L YD K I M FOR T H E
F I R S TD I M E N S I O NA N 0A TL E A S T I 1 F O TR H SE E C O N D .

C K S CA KY S A Y P C KP SCAKYSPCAKYSFCAKYSPA Y P
+**+*lf*******+**********************
************4************
***+*********
Sl!BR!3UT!,LJE CKSAYP ( P ~ T v Y ~ K U I M v I W O R K , W O R K t D W K D AI I

T H I S l J B R O U T i N ER E T U R N ST H EP P R T I A D
L ERIVATIVES OF T H E M O L A R
P R O D U C T I O NR A T E S OF T H ES P E C I E SW I T HR E S P E C TT O THE P R E -
E X P O N E N T I ACL ONSTANTS OF T H E R E A C T I O N SG I V E NP R E S S U R E ,
T E M P E R A T U R EA N DY A S SF R A C T I O N SP. . E F E R E N C EE Q U A TI O N ( II. 1 1 . 3 1 .

IN PUT
P - PRESSURE.
C G SU N I T S - OYNES/CH**Z.
T - TEMPEPATURE.

Y -
C G SU N I T S -
A R R AOMYFA SF SR A C T I O N S
K
OF T HKSEKP E C I E S
CGS U N I T S - NONE.
D I Y E N S I O N Y ( *Al TL E A S TK K .
KDIV - A C T U AFLI h SDTI H E N S I OONTFWDCI M E N S I O N AALR R A Y .
K D I MY U S T B E G R E A T E RT H A N O R E Q U A LT O THE TOTAL
N U H E E S OF S P E C I E SK, K .
IWORK - A R R AOYI FN T E G EIRN T E R N AWL O RSKP A C ET .HIEW O RAKR R A Y
I S I N I T I A L I Z E D B YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I H t N S I O NI W O R K ( * At TL E A S TL E N I W K S. E EC K I N l T FOR
D E T A I L S O NT H ER E W I R E DL E N G T H OF IWORK.
WORK - A R R A Y O F R E AI N L TERNAL WORK S P A CTEH.WEO RAKR R A Y IS
I N I T I A L I Z E DB YT H EC A L L T O S U B R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( *A) TL E A S TL E N W KS. E EC K I N I TF O R
D E T A I L SC NT H ER E Q U I R E DL E N G T H OF WORK.

OUTPUT
DWKDAI - M A T R I X OF P A R T I A LD R I V A T I V E S OF T H E MOLAR PRODUCT3N
R A T E SO FT H EK KS P E C I E SW I T YR E S P E C T TO THE PRE-
E X P O N E N T I ACLO N S T A N TDSTFH E I 1 R E A C T I O N SD.W K O A I
( K . 1 1 IS T H EP A R T I A D L ERIVATIVE OF T HME O L A R
P R O D U C T I O NK A T E OF S P E C I E S K W I T HR E S P E C T OT H E
PRE-EXPONENTIAC L ONSTANT OF I E A C T I O N I .
C G SU h l I T S - D E P E N D SO NR E A C T I O N
D I H E N S I O ND W K D A I ( K D I H v *Et X A C T L YD K I MF O RT H E
F I R S TD I M E N S I O NA N DA TL E A S T I I F O RT H SF E C O N D .

C K S A YCRK S A YCQK S A YCRK S A YCRK Z A YCRK S A Y R

.....................................
.........................
*************
S t i B R O U T I NC
EKSAYR ~RHO~T~Y~KOIM~IWORK~WORK~DWKDAII
T H I S U B R O U T I W ER E T U R N ST H EP A R T I A LD E R I V A T I V E S OF T H M E OLAR
P R O D U C T I O NR A T E S OF T H ES P E C I E SW I T HR E S P E C T 70 T H PE R E -
E X P 0 N r : N T I AC
L ONSTbNTS OF T H ER E A C T I O N SG I V E N MASS DENSITYc
T E M P E A A T I I R AE NY0 A S FSR A C T I O N SR. E F E R E N C EE Q U A T I O (NI I . 1 1 . 3 1 .

INPUT

149
 RHO - M ADSESN S I T Y .
iC,S U N I T S - GM/CM**3.
T - TEYPkKATURE.
C G SU N I T S - K
Y - A R RMOAAFYFSRSA C T I O N S OF THE SK PK E C I E S . .
C G SU N I T S - NONE.
D I M E N S I O N Y ( * ) A LTE A S KT K .
KDIM - A C I U AFLI R SDT I H E N S l O ON F TWO D I M E N S I O N AALR R A Y .
K D I HY U S T BF G R E A T E RT H A W O R E O U A LT OT H ET O T A L
N U M B E R OF S P E C I E SX. K .
IWORK - A R R A Y @ F I N T E G E IRN T E R N A L WORK S P A C ET .HI EH O RAKR E A Y
IS I N I T I A L I L E D 8 Y T H E C A L TL OS I J B R O U T I N CE K I N I T .
DIMENSION I W O H K ( *A) LT E A S LT E N I W K . SEE C K I N I T FOR
D E T A I L SC N THE R E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI NL T E R N A L WfJRk S P A CTEHW. EO RA KR R A Y IS
I N I T I A C I Z F D t3Y T H CE A L L T O S U B R O U T I N EC K I N I T .
DIMENSION W O R K ( *A) LT E A S C
T EWWK:. SEC E K I N I FT O R
D E T A I L S O N T HR E E Q I J I R E IL?E N C - T b i OF WOkV,.

OUTPUT
DWKDAI - M A T R I X OF P L H T I A LD E R I V A T I V E SO FT H EM J L A RD R O D U C T I O N
R A T E S O F T H EK KS P E C I E SW I T HR E S P E C T O THE PRE-
E X P O N E N T I ACLO N S T A N T S O F T H E I 1 R E A C T I O N SD .W K D A I
( K , I l I S T H PE A R T I A DL E R I V A T I V O
E TF H M
E OLAR
P K O D U C T I U NR A T E r)F S P E C I E S K W I T H R E S P E C T OT H E
P R E - E X P f i Y N T I B LC G N S T A N T Of: R E A C T I O N I .
C G SU N l T S - D E P F N D S Oh( R E A C T I O N
DIMENSION DVKOAI(K.DJ?-.+I E X A C T L YD K I FUR T H E
FIRSD T I M E N S I O NA N D A; LEAS: 1 1 F O R T HSEE C O N D .

T HSI U
SBROUTIN RETURN TH PS A
E R T I ADLF. K I V A l I V t S CF M014R
P R O D U C T I O NR A T E S O F T H E S P E C I E SW l l HR t S F E C T TO It+
T E M 3 E R A T U R EE X P O N E t J T S O F 1 H t R C A C T IilNS C I V E N 1 E M P E P . b T U H E
A NMDO L C ICRO N C E N T X A T I O N FS E. F E F F M CTEO I J A T I C N (li.ll.t).

INPUT
T - TEMPERATURE.
C G SU N I T S - K
C - M O LCAORN C E N T R A T I O TOHNFES Kic S P E C I E ! .
C G SU N I T S - MOLE/CM**3
D I M F N S I O N C ( * l A LTE A S KT K .
KDIH - A C T U AFLI R S T D I P E N S I O N PF T W O O I M E N S i O P ~ APLF R A Y .
K D I MM U S T BE GP.EATER ThAV 09 EOUAL T@ THE TOTAL
N U M B EPRSFF E C I E SKIK .
IWORK - A R R A Y O F I N T E G F IGN T E R N A L WORK S P A C ET .HI EW O R K ARH.AY
I S I N I T I A L I Z E D BY THE C A L TL OS U B R O U T I N EC K I N I T .
DIMENSION I W O R K I *AI LT E A S LT E N I W K . S E E C K l N l FT O R
D E T A I L SO NT H E F E O I J I R E - D L F N G T I 1 OF IWFQK.
WORK - A R R AORYFE AI NL T E R N A L WORK S P A C E . T H E W O FAKR R A Y IS
I N I T I A L I L E DB Y THE C A L L T O S U B R O U T I N E CKINIT.
DIMENSIGN KIRK(*) A T L E A S T L E N W K . S E E c r . 1 ~ 1FOR ~
D E T A I L SC NT H E H F O V I R E D L E N G T H OF W O P K .

OUTPJT
DWKDBI - MATRIX OF P A R T I A L DERIVATIVES O F r t + E M O L A R PRODUCTION
R A T E SO F T H E K KS P E C I E SH I T HP E S P E C TT O ;HE
T E M P E R A T U R EE X P D N E N T I N T t iR
E A TC
E O N S T A N TO
S TF H E I1
REACTIONS D .W K D B I ( K q I 1 I S T H F P A R T I ADLE R I V A T I V E
O F T H EP R O D U C T I O NR A T E OF S P E C I E S h: W I T HR F S P E C T
TO T H TE F M P E R A T U R E X P D N E N T OF R E A C T I O N I .
C G SU N I T S - D E P E F I D S ON R E A C T I O N
D I M E N S I O ND W K D B I ( K D I M q * E) X A C T L YK D I M FOR T H E
F I R S TD I M E N S I O NA N UA TL E A S T I 1 FOR THE S E C O N D .

150
 CCKKSSBBMBHLML L CCKCKSKSSBBMBMLMLL C KS
***********1*************************
.........................
*************
S U B R O U T I N EZ K S @ M (L T ~ X ~ I W O R K ~ W O R K , S B M L I

THIS(JBR0UTINE
RETURNSTHEMOLAR
WEIGHTED HEAN STANDARD
STATE
ENTROPY OF THE MIXTURE
iN
MOLARU N I T SR. E F E R E N C E EO. (11.4-24)

1N P U T
T - TEMPERATURE.
C G SU N I T S - K
X - H OFLRE A C T I O N S OF T SKH PKE E C I E S .
C G SU N I T S - NONE.
D I M E N S I O F . 1 X ( * ) ALTE A SKTK .
IWORK - A R R AOYI FN T E G EIRN T E R N A L W O R K S P A C ET .HI EW O RAKR R A Y
I S I N I T I h L I L E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E V S S I O NI W D R K ( *A) TL E A S TL E N I W KS. E EC K I N I T f3R
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W O R K .
WORK - A R R A Y O F R E AI N L TERNAL WCJRK S P A CTEHW . EO RA KR R A Y IS
INITIALIZED B y T H E C A L L T O SUBROUTINE CKINIT.
DIMENSION W O R K ( *A) LT E A S LT E N W K . S E E C K I N I T FOR
D E T A I L SO NT H ER E O U I R E DL E N G T f 4 OF WORK.

OUTPUT
S@ML - M O L AW
UYITS.
R E I G k i T EMOE ASNT A N D A RSDT A TEEN T R O P Y I N MOLAR

C G SU N I T S - ERGS/(MOLE*KI*

t K S R M SC K S B M C
S K S B MC
S K S S MC
S K S B MC
SKSBMS
***n*******t**r**********n***********
*******************u*****
***********.**
S U E R O U T I N Ei K S B M S( T I Y I, W O R K , W O R K , S B M S i

T H I S U R R O U T I J FR E T U R N ST H EM A S Sw E I G b ! T E DM E A NS i A N D A R DS T A T E
E N T R O P Y O F I H E M I X T U R IEN MASU S N I T SR. E F E R E N C E O . (11.4.251

INPUT
T - TEMPERATURE.
C G SU Y I T S - K
Y - A R R A Y O F M A FSRS A C T I O N S 3 F T SKHPKEE C I E S .
C G SU N 1 7 S - NONE.
D I M E N S I n N Y l * I A TL E A S TK K .
IUORK - A R R A Y O F I N T E G EIRN T E R N AML O RSKP A C ET .HIEH O RAKR R A Y
I S I N I T I A L I Z E DB Y THE C A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K I *Al LT E A S LT E N I W KS. E EC K I N I FT O R
O E T A i L SO NT H ER E O U I R E OL E N G T H OF IWORK.
WORK - A R R A Y OF R E AI N L TERNAL WORK S P A CTEHW . EO RAKR R A Y IS
1 N I T I A L : Z E D R YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I Y E N S I C NW O R K ( *A) LT E A S LT E N W KS. E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF WORK.

OU TPUT
SRYS - M A S S W E I G H T EMD E ASNT A N D A RSDl A TELN T R O P Y I N MASS
UNI TS.
CGS U N I T S -
ERGS/(GM*KI.

151
S B XCDK S B XCPK S R XCPK S B XCPK S B XCPK S B X P
*************I***************~~******
****+**+*.***************
****e********
S U B R O U T I N EC K S B X P ( PrTlXlFOIMtIWORKtWORKtDWKDBl I

THIS SUBROUTINE RETURNS THE P A R T I ADLERIVATIVES O TF H E

MOLAR
P R O O U C T I O NS A T E S OF T H ES P E C I E SW I T HR E S P E C T T O THE
TEMPERP.TURC EXPONENTS OF T H ER E A C T I O N SG I V E NP R E S S U R E I
TEMPERATCZA END M O L FE R A C T I O N SR. E F E R E N C E O U A T I O N ( 1 1 ~ 1 1 . 4 )*

INPUT
? - PRESSURE.
C G SU N I T S - OYNES/CM**2.
T - TEMPERATURE.
C G SU N I T S - K
X - HOLE F R A C T I G N S O F T H E N N S P E C I E S .
C G SU N I T S - NONE.
D I M E N S I O N X ( * ) A T L E A SKTK .
KDIM - A C T U A L F I R S T D I M E N S I O N OF TWO D I M E N S I O N AALR R A Y .
K D l MM U S T BF G R E A T E R? H A N UP E O U A L T O THE T O T A L
N U M B EORSFP E C I E SKvK .
IWORK - A R R AOYI FN T E G EIRN T E R N A L WORK S P A C E . T H E i ' 4 r : K A R R A Y
IS I N I T 1 4 L I L E DB YT H EC A L L T O S U B K O U T I N CE . K I I \ I l T .
D I M E N S I O NI W O R K ( * I A T L E A S TL E N I W KS. E EC K I N I T FU!{
D E T A I L SO NT H ER E O U I R E OL E N G T H OF IWORK.
WORK - A R R AORYFE AI NL T E R N A L WORK S P A C E . T H E WORK ARRAY IS
INITIALIZED ay T H E C A L L T O SUBROUTINE CKINIT.
DIHENS!ON W@RKI*) b i L E k S T LENWK. S EC EKItdIT FOR
D E T A I L SC NT H EF E 2 U l P . E DL E F I G T H OF J O R K .

OUTPUT
D.W K-~~
DBI - M A T R I XO FP P R ? I A LD E R I V A T I V E S OF. T H HE O L A PR R D O L J C T I O N
R A T E SO FT H EK KS P E C I E SW I T HR E S P E C T TO TtiE
T E M P E R A T U R E X P O N E N ITN T H E R A T E C O N S T h N T S O F THE I I
R E A C T I O N SD .W K D B I ( K , ITI S)HPEA R T I ADLE R I V A T I V E
OF T H E P R O O U C T I O NR A T E O F S P C I E S K W l T HR E S P E C T
T O T HTEE M P E R A T U REEX P O N E N T OF R E A C T I O N 1 .
C G SU N I T S - D E P E N D SO NR E A C T I O N
DIMENSION D W K D B l ( K D l M , *E) X A L T L YKOLM FIJP T H E
F I R S TD I M E N S I n NA N D A T L E A S T 1 1 FOK T t l E SECONO.

X LRK S B X C
R K S B XCRK S U X CR K S B X CP K S B X R
*****************4*+*****************
*******+****C*C**+*******
++*+***I+****

SUBROUTINE CKSBXR (RHO,TIXIKDIN,IWOF,~,WORK,DWK~~I)

THIS SUBROUTINE RETURNS TYE P A R T I ADL ERIVATIVES O TF H E MOLAW

PRODUCTION RATES OF T H ES P E C I E S H i T H RESPECT T O THE
T E M P E R A T U RE X P C N E N T S OF THE Q . E A C ? I : ? NG S IVEN MASD SENSITY,
T E M P E R A T U RAEN D HOLE F R A C T I O N SR.E F E R E N CEEO l J A T I O N (11.11.41.

INPUT
RI-IO - M ADSESN S I T Y .

T - CGS U N I T S
TEMPERATURE.
- GM/CMs*3.

C G SU N I T S - K
X - M OF LHEA C T ! U N S OF T H E K K S P E C I E S .
C G SU N I T S
D1:IENSION
- NONE.
X ( *A) LT E A S K
TK.
,
KDIM - A C T U b L F I R S T D I M E N S I O N OF T WDOI M E N S I U N AALR R A Y .
K D I MM U S TB EG R E A T E RT H A N OR F C U A L T O T H ET B T A L
N U Y B E R OF S P E C I E S , K K .
IWORK - A R R A Y OIFN T E G E IRN T E R N A L
I S I N I T I A L I Z E DB YT H E
WORK S P A C ET .HIEW O RAKR R A Y
C C i L T O S U B R O U T I N EC K I N I T .
O I Y E N S I O NI W O R K ( - J & T L E A S LT E N I W KS. E EC K I N I T FOR
D E T A I L SO NT H ER E O U I R E DL E N G T H OF IW0R.K.
WORK - A R R AORYFE AI NL T E R N A L WORK S P A CTEHW . EO RAKR R A Y IS
I N I T I A L I Z E 0B YT H EC A L LT OS U B R O U T I N EC K I N I T .

152
 DIYENSION WORK(*) ir? L E A SLTE N W K . S E E C K I N I TF O R
D E T A I L SC NT H ER E O U IR E GL E N S T H rJF WORK.

OUTPUT
DWK Dt! I .. M A T R I XO FP A R T 1A LD E R I V A T I V E S O F T H EM O L A RP R O D U C T I O N
R A T E S DF T H EK KS P E C I E SN I T HX E S P E C T O Tt''
T E M P E R A T U REEX P O N E NITNHRE A TCE O N S T A N TO.TFH E II
R E A C T I O N SD .W K D B I ( K , I I I S T HPEA G T I ADLE R I V A T I V E
OF T H E PRODLICTION R A T E OF SPECIES K n I r H RESPECT
T TOHTEE M P E R A T U REEX P O N E N T OF R E A C T I O N I .
C G SU Y I T S - DEPENDS OY R E 4 C T I O N
D I M E N S I O ND W K O B I ( K D I H , +EI X A C T L YK i l I MF O R? H E
F I R S TD l H E N S I n N A h L l A i L E A S T I ! FOR T HSEE C O N D .

C K S B YP CC
KSKB
SYBP
YP C K S BY P BY CKS P CKSPYP
***s**********4*****4~4*~*~**~4******
* * * * * ~ ~ 4 4 * * ~ 0 1 * 1 * * * * * 4 * 4 * *

******+***4**

SUR ROUT I N E CKSRYP I ~KOBI

( P ~ T ~ Y ~ ~ D I M , I W O R K I W O ~ K ~ D

T H I S V R k D ~ T I R ER F T U R N ST H EP A R T I A D
L ERIVATIVES OF T HM
E 3LAR
PR@T:'-'!.":!ON R A i tS 9 F T H ES P E C I E SW I T HR E S P E C TT 7T H E
T E Y P E R A T ! ! REEX P O N E N T S OF T H ER E A C T I O N SG I V E NM A S SD E N S i T Y .
T E H P E R A T U RAENMD A SFSR A C T I O N SR.E F E R E N CEEQ U A T I C N (11.11.41.

:N w ' r
P - P R ES S L I K E .
CG' U N I T S - DYYES/CM+*Z.
T - TEMPERATIJ2E.
C G SU h i I T S - K
Y - A R R A Y I l F M A S SF R A C T I O N S OF T H EK KS P E C E 1S e

C G SU N I T S - NONE.
O I N F N S 1 3 N Y ( *Al LT E A S KT K .
KDIM - A C T U A FL I R S O T I Y E N S I O NO F TWO D I M E N S I D > l C AL R R A Y .
K D I HY U S T B E G R E A T ? THAN 0 9 E Q U A L T O [ t i : TOTAL
N U M B E 9 OF S P E C I E S t K h .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L W O RSKP A C ET .t i E Ik'ORK AiiKAY
IS I N I T I A L I Z E D B Y T H CE A L TL OS L J B R O ( J 7 I N CE K I N I T .
O I M C N S I O N I W f I I < K I + l ALTE A SLTE N I U K . S E E C K l N I T FOR
DETAILS CNTHE PFOUIRED LF!.ICTti Of: I X O A K .
WORK - A R R A Y O F R F A L I N T E R N A L LI'3RK S P A C E . 1 H E W O RAKR R A Y IS
l N I T l A L l Z E G O Y T H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N H ( J H K ( * l ALTE A SLTE N W K . S E E C K I N I T FOR
D E T A I L S ON T H E R F O U I H F D L E N G T H 'If WORK.

WTPUT
DWKDBI . M A T R I X OF T - h R T I A D L ERIVATIVES O TF H E
MOLAR PRODUCTION
AATES OF THE KKSPFCIES W I l t I R E S P E C T OT H E
T E H P E R A T U REEX P O N E N T NI THR E ATC E ONSTANTO S TF H E I1
P E A C T I O N SD .W K D S I ( K I I I I S T HPEA R T ' ADLT Q I V A T I V E
OF T HP E Q C l D U C T l I I ' ,R! A T E OF S P E C I E S K W I T HR E S P E C T
TO T HTEE H P E R A T U QEEX P O N E NOTRFE A C T I O N I.
C G jU N I T S - D E P E N D S (?N RLALi ic)N
D l Y E N S i O ND W K D B I I K D I M I * EI X A C T L YK D I M FOR T H E
F I R S T D I M E N S I O IAI N D AT L E A S T 1 1 F O R T HSEE C O N D .

CKSBYC
R K SCB KY SC
REKYSRB Y CR K S G Y R
CKSBY9
**44**4*************4****************
t**********D+************
*9*4*********
S U B R O U T I N E C K S B Y R( P H O , T I Y . K D I M II W O R K I W D R K I D W K D B I 1

T H I S U B R O U T I N ER F T U R N ST H EP A R T I A D
L E R I V A T I V E SO FT H EM O L A R
PRODUCTICIR NATES OF T H E SPECIES WITH RESPECTO THE
TEHPER4TUREXPONENTS OF T H ER E A C T I O N SG I V E N MASS DENSITY.
T E Y P E R A ' I U RAEN M
D A SFSR A C T I O N SR. E F E R E Y CEEO U A T I O N (!1.11.4)

I N PUT

153
 RHO - M AD SE SN S I T Y .
C G SU N ! T S - GM/Ct4**3.
T - TEKPERATURE.
CGS U V I T S - K
Y - ARRAY OF Y A S
-
FR SACTIONS
NONE.
' I F T HKSEKP E C I E S .
CGU SNITS
D I M E N S I O N Y ( *Al LT E A S K TK.
KDIM - A C T U AFLI R SDTI M E N S I OONTFWDOI M E N S I O N AALR R A Y .
K D I H M U S T B EG R E A T E RT H A N OR E O U A LT OT H ET O T A L
N U M B E R OF S P E C I E SK, K .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L W O RSKP A C TE H. E IWORK A R R A Y
IS I N I T I A L I Z E D BTYH E CkLI. T OS U B R O U T I N EC K I N I T .
DIYENSION I W O R E I O I A T L E A S T LENIWK.. S E E CKINIT FnE
O E T A I L SO N THE F E Q I J I R E D L E N G T H O FI U O R K .
WORK - A R R A Y O F R E AI N L TERNAL WORK S P A C TEH.WEO R K ARRAY IS
l N I T I 4 L l Z E D R TY HC A L L T O S U R R O U T I N EC K I N I T .
D I M E N S I O N W 0 9 ~ I * l A T L E A S TL E N W KS. E EC K I N t T FOR
D E T A I LC S TN H ;E. E O U I R E LL)E : : G T 3HF WORK.

OUTPUT
DwKD8I - M A T R I X OF P A R T I A LD E R I V A T I V E SO F THE MOLAR PRODUCTION
R A T E S O F T H EK K S P E C I E S W I T HR E S P E C T O THE
T E H P E E A T U RE X P O N E N T I N THP EATC EONSTANTS OF T H E 1 1
R E A C T I O N SD.W K O R I ( K . I I I S T HPEA R T I ADLE R I V A T I V E
OF T H E P F O D L K T I O NG A T E OF S P E C I E S K W I T H RESPECT
TU T HTEE ' I P E R A T U REEX P O N E N T OF R E A C T I O N I .
C G S UFII T S - D E P E h ' D S 0:4 R E A C T I O N
D l ' i E N S I O ND d K O O l ( K D I ~ ~ * El X A C T L YK O l M FOR T H E
F I R S TD I M E N S I O N A V D AT L E A S T I I F Q TQH SE E C O N D .

CK C K S E CC K S E CC U S E C S E C CKSEC c+csEr.
***********+*********4***ff*f*+***********
****CC******f**P******~**
*************
S U B R O U T I NC
EKSEC (T~C~KOIM,IYOHK~WORKIDWKDEII

T H I S U R Q O U T I N PF . E T U R N TS H P
E A R T I A DL E R I V A T I V E S OF T t i E YOLIP,
FRODOCTION R A T E S of r t i E SPECIES WITH I I E Z P E C T T U lt+c
A C T I V A T I O NE N E R G Y O f THR EELCTICING S IVEN TFWPERblU9E At43
M O L ACRO N C E N T R 4 T I O N R S .E F E R E N C E EQtIPTIDf4 (11.11.51.

INPUT
T - TEMPEkATU9E.

- MOLAR
C G SU N I T S
CONCENTRATIONS
- K
(1F T H EK KS P E C I E S .
C
CGS U N I T S ..MOLE/CH*"3
D I M E h S I O N C ( * l A LTE A S KT K .
KOlH - A C T U A L F I Q S T D I M E N S I O N OF TWO D I M E N S I O N A AL R R A Y .
K D I M % U S T B E G R E A T E RT H A N O R E O U A LT OT H ET O T A L
N U M B E R OF S P E C I E S 1 K K .
IWORK - A R R A Y O F I N T E G E IRN T E R t 4 A L W O RSKP A C ET .H E IWOZK ARRAY
I S I N I T I A L I Z E D RTYH E CALL TO S U B R O U T I N E C . K I Y I T .
D I M E N S I O N I U O R K ( * ~ I A TL E A S TL E N I H K . S E E C K l N l T FOR
D E T A I L S !?Pi T H E P t f f I J I R E D L E N G T H O F I H O H K .
WORK - A R R A Y O F R E AI 1N T E R N A L WORK S P A C E . T t i E W O R K A P R A Y IS
I N l T l A L l L E D BY THE C A L L T O S U B R O l J T l N E CKINLT.
DIYENSION W O P K ( *A) LT E A S LT E U W K . SET- C K I N I T F 9 9
D E T P i L S ON T H ER E 4 1 J I P E OL C N G T H O F WOPK.

OUTPUT
DWKDEI - M A T R I X OF P A R T I A LD f R I V A T T V E S OF T H M E OLAR PGODUCTION
R A T E S O F T H EK KS P E C I E SW I T HR E S P E C T T O THE
A C T T V A T I O ENN E R G I E S nF T H E I 1 R E A C T I O N SD. W K D E I ( K v 1 l
I S ' T H PE A P . T I A DL E R I V A T I s ! i i O F T H EP R O D U C T I O N
R A T E C.F S P E C I E S K W I T ) +R E S P E C T OT H EA C T I V A T I O N
E N E R G Y 3F R E A C T I O N I .
CGS UNITS - D E P E N D SO N REACT I O N
D I M E N S I O ND W K D E I ( K D I M , + E) X A C T L YK D I HF O R THE
F I R S T D I M E N S I O N AND AT L E A S T I 1 F O R T HSEE C O N D .

154
 C K S E XCPK S E XCPK S E XCPK S E XCPK S E X P CKSEXP
******CU***+******************~******
+*$*+****+****+***++8****
******n*t****
S U B R O U T I N CC: K S E X P (PIT,X~KDIM~IWORK,WORK,DWKDEII

T H I S U B R O U T I N ER E T U R N ST H EP A R T I A LD. E R I V A T I V E SO FT H EH O L A P .
PR0DUCT:ON RATEO SF T H E S P E C I E SW I T HP . E S P E C T OT H E
A C T I V A T I O NE N E R G YO FT H ER E A C T I O N SG I V E NP R E S S U R ETt E M P E R A T U R E
A NMDO LFER A C T I O Y SG .E F E G E N CEEQ U A T I O( N1 1 . 1 1 . 5 1 .

IN PUT
P - PRESSURE.
C G SU N I T S - DYNES/CM**2.
T - TEMPE2ATURE.
C G SU N ! T S - K
X - M OFLREA C . T I PTS ON
KHPFK
SEE C I I S .
C G SU N I T S - NONE.
DIMENSION X I *A) LT E A S K
TK.
KDIM - A C T U AFLI R SDT I M E N S I O N O F THC) D I M E N S I O N AALR R A Y .
K O I HM U S TB EG R E A T E RT H A N O R E O U A LT OT H ET O T A L
N U M B E R O F S P E C I E SK. g .
IWORK - A R R A Y OF I N T E G E IRN T E R N A L W O R K S P A C ET .HI EU O RAKR R A Y
I S I N I T I C L I Z E DB YT H EC A L LT OS U B R O U T I N EC K ! N I T .
D I M E N S I O N I W O R K ( * I A TL E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L SC NT H ER E Q U I R E DL E N G T HO FI H O R K .
WORK - A R R A Y OF S E AI N L TERNAL WORK S P A CTEH!. JEO RA KR R A Y IS
I N I T I A L I Z E D B YT H EC A L LT OS U R R O U T I N EC K I N I T .
DIYEN5ION W O R K ( +AI LT E A S LT E N W KS. E C
E K I N I FT O R
D F T A I L C: NT H ER E Q U I R E DL E N G T H OF WORK.

OUTPUT
DWKOEI - M A T R I X OF P A R T I L D L E R I V A T I V E SO FT H EM O L A RP R O D U C T I O N
R A T E S O F T H E K K S P E C I E SW I T HR E S P E C TT OT H E
A C T I V A T 1 C )EYN E R G I EOS
TFH E !I R E A C T 1 3 N SD. W K D E I ( K s 1 I
I S T H EP A P T ! A D L E R I V A T I V EO FT u E PHnDUCTION
R A T EO FS P E C I E S K W I T HR E S P E C T T O THC A C T I V A T I O N
ENERGY OF R E A C T I O N I .
C G S ! J N I T S ,D- F P E N O S OV R E A C l i O N
U 1 ' 4 I N cI O N OdK17E1 ( K D I M , * i E X A C T L YK D I MF O RT H E
F I P S T D I M k N 5 I O NA N D AT L E ~ S T I 1 FOR T H E SECOND.

T H 1 S U S G O U T I N ER E T U R N ST t i EP A R T I A D
L ERIVATIVES @F THE M3LAR
PRCIDUCTION GATES O F T H ES P E C I E SW I T HR E S P E C TT OT H E
A C T I V A T I O NE N E R G YO FT H E? A C T I O N SG I V E NM A S SO E N S I T Y
T E M P E R A T U RAEN D H O L E F R A C I I O N SR- E F E P E N C EE O U A T I O (NI I . 1 1 . S I .

I NPUT
RHO - M AD SE SN S I T Y .
C G SU " I T S - GM/CM**3.
T - TEMPERATURE.
C G SU N I T S - K
-
. X M OFLFEA C T I OON FS
C!;S U N I T S - NONE.
THE S

D I M E N L I O N X ( * ) A LT E A S K
KP h ECIES.

TK.
KDIM - A C T U AFLI R SDTI M E N S I OONTFWDOI M E N S I O N AALR R A Y .
K O l E "'ST U EG R E A T E RT H A N O R E O U A LT OT H ET O T A L
N U M B E R O F S P E C I E SK, K .
IWORK - A R R A Y flF I N T E G EIRN T E R N AWL O PSKP A C ET .H E 1WCP.K A R R A Y
I S! N I f I A L I Z E DB YT H EC A L LT OS U B R O U T I N FC K I N I T .
O I H E N S I O NI W O R K ( +AI TL E A S TL E N I W K . SEE C K I N I T FOK
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W C I R K .
WORK - A R R A Y ORFE AI LY r E 2 N A L WORK % ? A C E . T H E WflRAK
RRAY I S
I N I T I A L I Z E D B TY H CE A LT(S O l 1 n R i I ' ~ J T l N CF K I N I T .

155
 D I M E N S I D t 4 W O R K ( * ) A LT E A S LT E N W K . S E E C K I N I T FOR
D E T A I L S C!N T H EK E O U I R E DL E N G T t i OF WORK.

GUTFUT
DWKDE I M A T R I X OF P A A T I A LO E R I V A T I V E S O F T H YE O C A P
RR O D U C T I f l N
R A T E S O F T H EK K Sf'EiIE: H I T t Ri E S l ' t C T TO THE
A C T I V A T I O N E ! d E P G I E S OF T H E 1 1 R E A C T I Z N SD. W K D E I ( K , I I
I S T H EP A R T I A LD E X I V A T I V E OF THE PROOUCTION
R A T E O F S P F C I E S K V l T t ' R I - S P E C T T O T I + A C T l V A T I O k
ENERGY OF R E A C T l n N !.
CGS IINITS - DE;W@S ON Q E A C T I O N
D I M E N S I O N @ W K O E I ( K F I i M , + I i Y 4 T T l YK D I H FOH T H f
F I R SCT l I M E N S f O ' d A N 1 1 A T LE-AS7 I f F O R T H E SFCOtJO.

CKSEYP

,
 RHO - M AD SE SN S I T Y .
C G SU N I T S - GM/CM**3.
T - TEMPERATURE.

Y -
C G SU N I T S
AP.RAY O M FA SF S
- K
R A C T I O NO
T SH
FKS EKP E C I E S .
C G SU N I T S -- NONE.
D I M E N S I 3 NY ( * AI TL E A S TK K .
KDIM - A C T U AFLI R SDTI M E N S I OONTFWDOI M E N S I O N AALR 9 A Y .
K D I MM U S TB EG R E A T E RT H A N OR E O U A TL O THE T O T A L
t.II'!iBER O F S P E C I E SKt K .
IWORK - A R R AOYI FN T E G EIRN T E R N A L WClKK S P A C E . T H E I W O RAKR R A Y
I S I N I T I A L I Z E D9 YT H EC A L L T O S U B R OJ T I N EC K I N I T .
D I Y E N S I O NI W O R K ( * A) TL E A S TL E N I d K S. E EC K I N I T FOR
D E T A I L S ON T H E R E Q U I R E DL E N G T H OF I W O R K .
WOXK - A R R AORYFE AI NL T E R t d A L WORK S P I CTEH.W
EO. RA KR R A Y 1s
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I Y E N S I C N W O R K ( * ) ALTE A SLTE N W K . S E E C K I N I T FOA
D E T A I L SC NT H ER E 0 U : Q E DL E N G T HO F WORK.

OUTPlJl
OWKDEI - M A T P I X O F " A P T I A DL E R I ' . ' A T I V E S O F T HM E C I L A PRR O D U C T I O N
R A T E SO FT H EK KZ P E C I F S H I T H R E S P E C T TO T H E
A C T I V A T I O EUN E R G i E S ?F T H E I : R E A C T I O N SD. W K D E I ( K , I )
I S T H EP A ? T I A LD E R I L ' A T I V E OF T H EP R O D U C T I O N
R A T E O F S P E C I E S K k I T H R E S P E CT O THE A C T I V A i ' i O N
E N E R G Y O F 2 E A C T I O N I.
C G SU N I T S - D E P E N D S ON R E A C T I O N
D I Y E N S I O ND V K D E I ( K D I M t * E) X A C T L YK D I HF O RT H E
F I R S TD i H E N S I O NA N D AT 1 E A S T I ! FOR T H ES E C O N D .

C CKSKC KC CKi CKSKC

****f*t******************************

.........................
*+***********
S U R R O U T I N CE K S K C (T,C,KDIMI:HORK,WURKIDWKDKI)

T H I S S I J B R O U T I N RE E T U R N S THE P A R T I AD
L E q I V A T I V E SO FT H E
M O L A RP K O D U C T l r I N H A T c S C F T H E S P E C I E Sd I T t i R l Z P E C T T O THE
F O R W A R D R A T 5 C C N S T A N T S OF T h I ER E A C T I O N SG I V E NT E M ? C H A T U H E
A N D H O L A 4 C O N C E N T R A T I O N SR.E F E R E N CFEO U A T I O(N1 1 . 1 1 . 2 ) .

INPUT
T - TENPERATURL.
CGS Ui<ITS - K
C *- M I I LCAfRl f J C E N T R A T I OONFS T H E SKPKE C I E S .
C G SU N I T S - HOLE/CH+*3
O I M k S I C N C ( *AI LT E A S K TK.
KDIM - A C T U AFLI R SOTI M E N S I O N
K D I MM U S T B E G R E 4 T E PT H A N
OF TWO D I M E N S I O N AALR R A Y .
OK E O U h LT O THE T O T A L
V U M B E R OF S P E C l E SKt K .
IWORK - A R R A Y Of- I N T f G E R I N T E K N A L WORK S P A C ET .HI EW O RAKF i R b Y
IS I Y I T I A L I Z E OB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N i W O R K ( + J A1 L E k SLl E N I W KS. E E CKINIT FOR
D E T A I L S C N T H CR E Q U I R E DL E N G T H OF IWORK.
WORK - A R R A Y OF R E AI NL T E R N Au LO RSKP A C E . T1iE WORK A R R A Y IS
I N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
DIMENSIPN WORK('bI 4 1 L E A S LT E N W KS. E EC K I N I FT O R
D E T A r L SO NT H ER E Q U I R E DL E N G T HO F WORK.

OUTPUT
OWKDKI - M A T R I X OF P A R T I A LD E R I V A T i V E SO F THE H O C A K PRODUCTION
R A T E S O F T H EK KS P E C I E SW I T HR E S P E C TT O THE FORWARD
RATC E ONSTANTO S TF H E I 1 F<EACTIONS. DWKDKl I K I I )
T H EP A R T I A LD E P I V A T I V E OF T H EP R O O U C T I O NR A T E OF
S P E C I E S K W I T HR E S P E C T TO THE FOPWARD R A TC: O N S T A N T
OF R E A C T I O N I .
C G SU N I T S -* D E P E N D SO NR E A C T I O N
D I M E N S I O ND W K D K (i D K I H , * E
I X A C T L YK D I M FOR THE
F I R S TD I M E N S I O N bND A T L E A S T !: F O R T HSEE C O N D .

157
K b K XCPK S K XCPK S K XCPK S K XCPK S K XCPK S K X P
************+****V*******************
********Y****************
1************
S U B R O U T I N EC K S K X P ~P,T,X,KDIM,IW@RK~WORK,UWK~Kll

T H I SS U B R 9 U T I N ER E T U f i N ST H EP A R T I A LD E R I V A T I V E S OF T H E
M O L A R? R D D U C T l C l NR A T E SO FT H ES " E C 1 E S HITI+ RESPECT T O THE
F O R W A R DR A T EC O N S T A N T S ZIF T H ER E A C T I C N SG I V E NP R E S S U R E ,
T E M P E R A T U RAEN D MOCC F R A C T I O N SR.E F E R E N CEEO U A T I O N (II.11.?).

IN PllT
P - PRESSURE.
CGS U N I T S - DYPIES/CM**2.
T - TEHPERATUi t .
CGS U t 4 I T S - K
X - M OFLPEA C T I C N S OF TblC h K S P E C I E S .
CGS lJPJITS - NflNE.
C l M E W S I @ N X ( *A) LT E A S KT K .
KDIM - A C T U AFLI R SDTl H F N S I O N OF TWO D I M E N S I O N AALP R A Y .
K D I M M U S T 8E G R E A l E RT H A N O R E O U A L T O T H 'ET O T A L
N U M B E R OF S P E C I E SKv K .
IWORK - A R R AOYI FN T E G EIRN T E R N A L W O KSKP A C E
TH.I E
W G PAhR R A Y
I S I N I T I A . . I Z E D B Y T H EC A L LT US U B R O U T I N EC K I N I T .
D I H E N S I ~ N IWOQK(*I A T L E A S T LENIWK. S C F CKINIT FnF
D E T A T L SO NT H E ~ E Q L I I P F C I CENGTII OF IWORK.
WORK - A R R A Y O F R E A1 LN T F u N 4 1 . W0P.K S P A C E . TI?E WORK A R R A Y ! 5
I N I T I A L I Z E D BTYI iCE A L I . TI! SclIjR(7UTIEIE C K I N I T .
DIMEYSICN W O Q K ( * I A T I E A S T L FFIWK. S E E CKINIT Fna
D E T A I L SC N T H t & F C I J I E e I ) [LENGTH O F W O R K .

CKSKXC
RKSKXC
RKSKXC
RKSKXC
RKSKXR CKSKXG
* * * * * * * ~ 4 * * * * + + * * * + * ~ * * * * 0 ~ * * * * ~ * * * * *

O + * * * * * * + * * + * * r * + * + b ~ * ~ * *
S t * * * * * * * * 4 * *

S U B R C U T I N CE K S K X R (RHJ,TIX,KDIM,IUORK~WOAKIDWKDKII

THlSU8ROUTINR E E T U F . N TS H P
E A R T I A DL E R I V A T I V E S OF THE
M O L A RP R O D U C T I O NR A T E S O F T H E S P E C I t SW I T H RFSPEC.1 T ' l T H E
F O R W A R D R A T EC O N S T A N T S O TF H E R E A C , T I O N cG I V E NM A S SD E N S I T Y ,
T E M P E R A T U RAENHDO LFER A C T I O N SP .E F E W E f J CE fO U 4 T I ( J N (11.11.2).

I NPUT
RHO - M AD SE SN S I T Y .

T -
C G S Ui.JlTS
TEMPERATUDE.
- C,Y/CM**3.

CGS U N l l : - Y
X - 1 i JFLRt A C T I C N S OF THE K K S P E C I E S .
C G S ClPIITS - NONE. ,
D I M E N S I O N X ( +A) LT E A S KT K .
KDlH - A C T U A L F I R S T U I H f N S I I ) N O r TWO D I M E h S I O N 4ALR R A Y .
K D I MM U S T OF G R E A T E R Ti-IAN O R E U U A TL OT H ET O T A L
N U M B E R OF S P E C I E SK, K .
IWORK - A R R A Y OF I N T E G E IRN T E R N A L W O RSKP A C TE H. E
I SI N I T I A L I Z E DB YT H EC 4 L LT OS U B R C I U T I F I EC K I N I T .
I J O R K AQRAY

D I H E N S I C NI W O R K ( *Al TL E A S TL E N I W K . S E E C K l N I T FOk
D E T k I L SC N THE F E O U I R E OL E N G T H OF IWORK.
WORK - A R R A Y O F Q AI N L TERfrAL WORK S P C CTEHW . EO RAKR R 4 Y IS
INITIALIZED BrYI r E C A L L rc; S U O ~ O U T I N E CKINIT.

158
 D I M E N S I O N W O R K ( * ) A LT E A S LT E N W K . S E EC K I N I TF O R
D E T A I L SC NT H ER E Q U I R E DC E d G T HO F WORK.

OUTPUT
DilKDK I M A T R I XO FP P R T I A LD E R I V A T I V E SO F T H C MOLAR PRODUCTION
R A T E SO FT H EK KS P E C I E SW I T HR E S P E C T TO THF EO R W A R D
R A TCEO N 5 T A E ; T S O F T H E I 1 R E A C T I O N SD. W K D K I ( K t I I
THE P A R T I A LD E RI V A TI V EO FT H EP R O D U C TI O NR A T EO F
S P E C I E S K W I T HR E S P E C TT OT H E F O R W A R D R A T EC O N S T A N T
O FR E A C T I O N I.
C G SU ; J l T S - D E P E N D SO NR E A C T I O N
D I M E N S I O N D W K D K I ( O K I H , * E) X A C T L YK D I M FOR T H E
F I R S TD I M E N S I O NA N DA TL E A S T I I FOR T H SE E C O N D .

C K S K YP

S U B R O U T I N EC K S K Y P !P,T~YIKDIY,IWORK~WORK~~WKD~~II

T H I S U B R O U T I N ER E T U R N ST H EP A P T I A D
L E R I V A T I V E SO FT t i E
M O L A RP R O D U C T I O NR A T E S O F T H ES P E C I E S W I T H R E S P E C T OT H E
FORWARR D A TC
E O N S T A N TO SF THE REACTIONS G I V E NP R E S S U t l E ,
T E M P E R A T U RAEN D M A S S F R A C T I O N SR. E F E R E N CEEQ U A T I O N (11.11.2).

INPUT
P - PRESSIJRE.

T -
C G S( / N I T S
TEYPERATURE.
- DYNES/CM**2.

C G S UNITS - K
Y - A R P A Y O F Y A SF SR A C T I O NOTSFHKEK S PECIE5.
C G S U N I T S - NONE.
D I M E N S I O NY ( * A) TL E A S TK Y .
KDIM - A C T U AFLI Z SDTI M E N S I O N OF TWO D I H E N S r C l N A l9 P A Y .
K D l MM U S T Y E G R E A T E RT H A N O R E O U A TL O 1tiE TOTAL
N U M B E R OF S P E C I E SK, K .
IWORK - A R R A Y OI FN T F G EIRt I T E W N A L WORK SPA;!!. T II iW
f O RAKR R A Y
1 5 I N I TI A L i Z F O RY 1111: C A L LT O LLJ&Rrl\J;.IM.t CKINIT.
DINEl4SIflN I W O H K ( *Al LT E A S LT E N I W K . SEE C K I N I T FOR
D E T A I LC: N THE R E S I I I R E D LFNGTH O iFW O H K .
Wo9K - A R R A Y O F R E AI LN T E k N A L WCIRK S P A C E . l!iE W O R K A R R A Y IS
I N I T I A L I L F f Bl Y TtlE TALL 10 S U B R O U T I N E CKINIT.
D ! Y E l . i 5 ! t l N H o F ; K ( * ) AT L E A S LTE N W K . SEE C K I N I T FOX
D E T A I L SC N THE R E Q ( 1 I R E L j L E N G T O HWF DRK.

OUTPUT
DWKDK 1 M A l R I X OF P A R l I A L1 1 E R I V A T I V E S O F THE M O L A P
RR O D U C T I O N
R A T E S OF. T H E K K S P E C I E S R E S P E TCOT THE FOPWARD
R A T EC O N S T A N T S CIF T H E I 1 R E A C T I O N S . OWKOKI lK.1 1
T H FP A R T I A LD E R I V A T I V EO F THE P R O D U C T I D NR A T E OF
S P E C I E S K W I T HR E S P E C T T:l ? t i F O R W A R D R A T EC O N S T A N T
O RF E A C T I O N I.
C G S IINITS - D E P E N D S ON 4 F A C T I I J N
D I M E N S I O NO W K O K(I D K : M I * t)X A C T L YK [ ) I M CIR T H E
F I R S TD I Y E N S I O NA N DA T ! F A S T ! I F O R T H SE E C O N D .

CYSKYR S K YC K R CKSKYR CK SKY R CKS KY R CKSKYR

*****O****+*******W****+*~***********
Q * * g * * * a * * * * O * * * * f * t ~ * ~ W *
*+***********
SURR9UTINE CKSKYR ( R H O ~ T ~ Y ~ K D ~ M ~ I W O R K I U ~ RI K ~ D ~ ~ D K I

T H I SS U R R O U TI N ER E T U R N ST H EP A R T I A LD E R 1V A T I V E SO FT H E
M O L A RP R C D U C T I O NR A T E S OF T H ES P E C I E S W I T H R E S P E C TT O THE
FORWARR D A TCEONSTAdTS O F T t i ER E A C T I O N SG I V E N MASS C E N S I T Y t
T E M P E R A T U RAENMDA ScSR f . C T I O t 4 SR .E F E R E N CEEQ U A T I O N (11.11.21.

INPUT

159
 RHO - MkSS DENSITY.
C G SU N I T S - GM/CM**3.
T - TEMPERATURE.
C G SU N I T S - K
Y - ARRO A
MYFA FS R
SACTION O
THS
KF PK
EECIES.
C G SU N I T S - NONE.
D I M E N S I O NY I * A) TL E A S TK K .
KDIM - A C T U AFLI R SDTI M E N S I OONTFWDOI M E N S ! O N AALR R A Y .
K D I HM U S TB EG R E A T E RT H A N OR E Q U A TL O THE T O T A L
N U M B E R OF S P E C I E SK, K .
IWORK - A R R AOYIFN T E G E IRN T E R N A L W O RSKP A C ET .HI EW O RAKR R A Y
I S I I N I T I A L I Z E DB YT I i FC A L LT OS U B R O U T I N EC K I N I T .
DIMENSION I W O R h I *A) L7 E A S LT E N I W KS. E C E K I N I FT O R
D E T A I L S i)N T HPE. F @ \ J I R F -LDF t J T . T I - 1 OF 13ORK.
WORK - A R R A Y O F R E AILN. T E R N A L W!?RK S P A CTEHW . FO RAKR R A Y IS
I N i T I A L ! I E DR Y ;'!cE C b i lT. OS U B P O U T I N EC K I N I T .
DIMEN\,.::;': ldfqY,(*l A: L E A SLTE N W K . S E E C K I N I FT O R
D E T A f 1 . S C N T H ER E O \ J I R E DL E N G T HO F W3RK.

(IU T P U T
DUKDKI - M A T R I X O F P A R T 1A LD E R I V A T I V E SO FT H EM O L A RP R O D U C T I O N
R A T E S OF T H EK KS P E C I E SU I T YR E S P E C TT fTl H EF O R W A R D
R A TCE O N S T A N TO S TF H 1R1 E A C T I O N SD. W K D K I ( I : t I)
T H EP A R T I A I D. E R 1V A T I V E OF T H EP R O D U C T I O NR A T E OF
S P E C I E S K W I T HR E S P E C TT OT H EF O R W A R DR A l EC O Y S T A N T
OF R E A C T I O N I .
CGS U Y I T S - GEPEP!PS ON K L I b C T ! O N
PIHEbIS1Clt.I ! l W K ~ l k ~ l l ~ - ~ K I f 4 ~ * )E X A C T LK YD I M F O TRH E
F I R S TO I M E N S I O W AN0 A T i E A S r I 1 F O TR H E SECOtJO.

SML ML CKS CKSYL CKSML

***tbdtfl*bL+b+*09$+b*$*bQ*Q*********
1~4b*CfQ*b9'n++L1~**4Qjb~
*++tb+*h**bb*

S U D R O U T I N EC K S M LI T ?I W O R K v W O R K v S H L )

T H I S U R R O U T I N ER E T U P N ST Y ES T A N O A R @S T 4 T E
FNTROPIES I!d br'll.AR
U N I T S .R E F E R E N C EE O U A T I O N ( i I .I* .5).
IN P U T
T - TEMPERATljRE.
C G SU N I T S - K
IWORK - A R R AOYF I N T E G E i l I N T E R N AWL n RSKP A C ET .HI EU P RAKR R A Y
I S! N I T I A L I Z E D RY T H E C A L LT OS U C R S U T I U EC K I N I T .
D I M E N S I O INH O R K ( *A) LT E A S LT E N I W K . S E E C C ! N ! T FOQ
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W O R K .
WORK - A R R A Y 3F R E AI N L TERNAL WORK S P A C TE H .WEO RAKR 9 AI S
Y
I N I T I A L I Z E D B TYH CE A L L r[7 S U p , Q O U T I N EC K i N I T .
D I M E N S I O NW O R K ( + A) TL E A S TC E N W KS. E EC K I N I T FOR
D E T A I L SC NT H ER E O L l I R E DL E N G T H OF WORK.

OUT PUT
SML - A R R A Y OF S T A N D A RSDT A TEEN T R O P I E S I N M O L AURN I T S FOR
T H KE SK P E C I E S .
C GUSPI'TS -
ERCS/(HOLE*K).
DIHEN5!GiJ S ' i L ( * ) ALTE A SKTK .

160
 CKS CKSMS CKSMS CKSMS CKSMS MS CKSMS
.....................................
.........................
*************
S U B R O U T I N CE K S M (ST ~ I W O R K , W O R K I S M S I

T H I S U B R O U T I N ER E T U R N ST H ES T A N D A R DS T A T E N T R O P I E SI NM A S S
U N I TRSE. F E R E N CE EQ U A T I O1 N
11.4.151.

INPUT
1 - TEMPERATU9E.
C G SU N I T S - K
IWORK - A R R A Y OIFN T E G E IRN T E R N A L WORK S P A C ET .HI EW O RAKR R A Y
S
I INITIALIZED B y T H E C A L L T O SUBROUTINE CK~NIT.
OIHENSION I W O R K ( *A) LT E A S LT E Y I W KS. E E
CAINIT FC)R
O E T A i L SC NT H ER E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R AOPYF. E AI NLT E R N AWLO RSKP A CTEHW
. EO RAKR R A Y I S
I N I T l A L I L F D BY T H EC A L L TO S U B R O U T I N EC K I N I T .
D I H E N S I C N W O R K l * l A LT E A S LT E N W KS. E EC K I N I T FOR
D E T A I L SC NT H ER E O U I R E OL E N G T H OF WORK.

OUTPUT
SMS - A R R A Y O F S T A N D A RSDT A TEEN T R O P I EIM SN A SUSN I T S FOR
T H KE SK P E C I E S .
C G SU N I T S -ERGS/IGM*Kl.
D i Y E N S I O N S M S ( *AlLTE A S KT K .

CKS CKSOR C K OR
SOR CKSOR CKSOR CKSOR
****************************4********
. . . . . . . . . . . . . . . . . . . . . . . . .
*************
S U R R O U T I N CE K S O (PT ~ I ~ O R K I W O R K I S O R I

T H I SS U B 7 O U T I N ER E T U R N ST H EN O N D I M E N S I O Y A LC L ' T R O P I E S .
R E F E R E N C EE O U A T I U N 1 1 1 . 6 . 5 1 OR 1 1 1 . 4 . 8 1 .

I N PUT
T - TEHPERATUQE.
C C SU N I T S - K
IWOKK - A R R AOIYN
F T E G EI RNTERNW A .O RSKP A C TE H.I W
E n RAKR R A Y
I S I N 1 T : A L I Z E O BY T H E C ' . L L T OS U B R O U T I N EC K I N I T .
O I M F N S l n NI W O 9 K ( *AI TL E A S TC E N I W KS. E EC K I N I T FOR
D E T A I L SC N T H E REUUIR.EO LEYGTH OF I W O R K .
KORK - A R R A Y O F R E A L ;NTEF'.NAl. WORK S P A CTEHW
. EO RAKR R A Y IS
I N I T I A L I Z E D BY T H EC A L LT CS U B R O I J T I N EC K I N I T .
D I M E N S I O N W O R K ( * ) A LT E A S LT E N W KS. E C E K I N I FT O R
O E i s i I L SC NT H ER E O I J I R E OL E F I G T H OF WORK.

OUTPUT
SOR - A R R A Y O F N O N O I M E N S I O N AELN T R O P I E S FOR T HKESKP E C I E S .
C C SU t ! I T S -
NC)NE.
D I M E N S I O N S O R I - ) A T L E A S KT K .

C K S Y M EC K S Y M EC K S Y M EC K S Y M EC K S Y M EC K S Y H E
*****a**u*********2*4L+*fa*4+31++***+
****t+*******************
*************
S U B R O U T I N EC K S Y M E( L I 4 i ) I W Ir W O R K ~ W O R K I M H O L I

T H I S U B R O U T I N ER E T U E N S THE H O L L E R I T HS Y P B O L S
FOR T H E L E M E NNT A M E S .

INPUT
LMOIM - A C T U A FL I Q S DT I M E N S I O N OF M A T R I X OF E L E M E N HT O L L E R I T H
C H A R A C T E R SL .M O I MH U SBTAELTE A SLTE N E L t THE T O T A L
N U H 8 E R OF H O L L E R I T HC H A R A C T E R S FOR T H E L E M E N NT A M E S .
IWORK - A R R A Y O F I N T E L EIXN T E R N ANLC I Q K SPAC.E. T H E I W O RAKR R b Y
IS I N I T I A L I L E U B YT t l EC A L TL OS U S R O U T I N EC K I N I T .

161
 D I M E N S I O NI W O R K ( * Al TL E A S TL E N I W K S. E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W O R K .
WORK A R R A OYRF E AILN T E R N A L WORK S P A C ET .HWE O RAKR R A Y I S
I N l T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSIOW N O R K ( *A)LTE A S LTE N W K . S E E C K I N I TF O R
D E T A I L S C h T H ER E O U I K E DL E N G T HO F WORK.

OIJTPUT
Yhs\. M A T R I X OF b l H O L L E R I TS H Y S M B O C FS O TR H E L E M E N NT A M E S .
M H O L ( L , M ) I S T H E L r H AI HOLLERITH CHARACTER FGK THE
M TEHL E M E N TT H
. EAPR'LEE N ECLt i A R A C Y E RFSOt A
RC t !
ELEMENT.
O I M F N S l O NH H O L ~ L M D l M ~ * El X A C T L YL M @ I MF O RT H EF I R S T
D I M E N S I O NA N DA TL E A S T MY FOR THE S E C O N DL. M ? I M
M U S T B E A LT E A S [T~ N F L -

CKSYMR

S U B R O U T I N EC K S Y M R( I , L E N I H L ,I W f l R K , W O R K , L T ,I H O L I

T H I SS U B R O U T I N ER E T U R N SA N A 1 H O L L E H I T t -A( R R A YW H I C H
D E S C R I B E ST H E I T PH E A C T ! O N .

I NPUT
I - R E A C T I O N INLIEX
LENIHL - L E N G T HO FT H EA 1 t'OI.! E RI T t Ai R R A Y PKrJVI D E 0 FClR 7 r i E
H O L L E R I T HO E S C R I D T I O N SO FT H ER F A C i I C l W 5 .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L WORK S P A C ET.H E IWOKK A R R A Y
I S I N I T I A L I Z E D B TY V CE A L TL ( S1 I I H R O U T I N CF K I N I T .
D I M E N S I O NI W O R K I + AI T L.EF.ZT L E N I W KS. E EC K I N I TF O R
D E T A I L S ON T H EP E O U I R E UL E N G T H OF IWORK.
WORK - A R R A Y OF R E AI NL T E R N A L
I N I T I A L I Z ~ OB TY H C E A LTL O
WOW< SPACE.
S l J l 3 R f l ! J T I NC
EKINIT.
TIit w G G K A R R A Y : S

DIMENSION W O F K ( *A) L? E A S LT E F J W KS. E E CKlNIT FOk

D E T A I L ST NT H E R E O I J I R i D L F h l G T l i [IF U f I R K .

OUTPUT
LT - A C T U NA U
L YRER f l F HA OI L L E R I TCH, l l A R A C T E R1 SN TtiE
REACTIOD NESCRIPTION, I T WILL. ALWAYS R E L E S S 7 H A N
O RE O U A LT 7L E N I H L .
IHOL - A R R AOYF A 1 H f l L L E R I TCt iH A R A C T E RDSE S C R I B I N G
T H E : TQHE A C T I O N .
D I M E N S I I NI H O L ( 4 A) TL E A 5 TL E N I H L .

S
C K S Y MC
S K S Y MCS K S Y h lCS K S Y M C
SKSYMS
***++u*+a*tf*+**+4+i++f8+e+8d0*t+4+***,*********
n+0*4,*****4~*+++48+*****
*************
S U B R O U T I N EC K S Y M S( L K D I M vI W O R K v W O R K ~ K H O L I

TllIS SUBROUTINR E E T U R N TS H H
EOLLERITH
SYVBOLS
FOR THE S P E C I E SN A 3 E S .

INPUT
LKDIM - A C T U A L FIGST
C H A R A C T E R SL .K D IM
DIMENSION of MATRIX
MU S T
OF SPECIES
B E ALTE A SLTE N S Y MT IHTEO T A L
HOLLERITH

N U M B E RO FH O L L E R I T HC t i A k A C T E R FOR T H ES P E C I E SN A M E S
{WORK - A R R A Y 0:' INTEGEH INTERNAL W O R K S P A C E . T H E IWORK ARRAY
IS I N I T I A L I Z E D8 YT t i LC 4 1 ~ LT O5 l J R P O I . J T I N EC K I N I T .
D ! , Y E N S I O > l I i i O ? K K ( * ) A LT E A S LT E N I W KS. E E C K ( I N I 1 FOR
D E T A I L SO NT h CR E O L l I R E DL E N G T H OF I H O k K .
WORK - A R R AOYF p..EAL : N T E R N A L WORK S P A C TE H. E WOR AR
KRAY I S
I N I T I A L I Z F * y BY T H EC A L LT OS U B R d U T I N EC K I N I T .
D I M E N S I O NW O R K ( * ) A T L E A S TL E N W KS. E EC K i N l TF O R
D E T A I L S C'rl T H EP E O U I R E DL E N G T l i OF H O K K .

162
 OUTPUT
KHOL - M A T R I OX F A I H O L L E R I TSHY M B O LFSOTRHSEP E C I ENSA M E S .
F O RT H E
K H O L ( L , KI IS T H E L T HA 1H O L L E R I T HC H A R A C T E R
K SK P E C I E S . T H E R E A R EL E N S Y MC H A R A C T E R SF O R EACH
SPECIES.
D I M E N S I O NK H O L l L K D I M ~ * El X A C T L YL K D l MF O RT H EF I R S T
DIMENSION AN@ 47 L E A S T KK f 5 R THS E E C O N DL. K D I M
M U C BT AELTF 4 S LTE N S Y M .

C h. T H 0 CCCKKKTTTHHBB HB C K T HB CKTH0
*u****+*+*****~**********************
**+h***+**************$4*
***o*********
S U C R S U T I N EC K T H RI K D I M ,I W O R K * W O R K q A K I )

T H I S U B R O U T I N ER E T U R N S MATP I X O FE N H A N C E DT H I R DB O C Y
C O E F F I C I E N T SR, E F F R E N C E E Q U A T I O N( 1 1 . 5 . 1 1 ) .

I NPUT
KOIM - A i C T U dFl I R S DT I M F N S I O O
N TF W OD I M E N S I O N AAL R R A Y .
KDIM M U S 9T GE REATER THAN O R E Q U P TO T H TE O T A L
Nl!I!?ER OF S P E C I E SK, K .
I WORK - k R R AO Y IFN T E G E IRN T E R N A L W O RSKP A C ET .HIEH O RAKR R A Y
I S I N I T I A L I Z E D BY T H EC A L L TO S I J B R O U T I N EC K I N I T .
D I M E N S I O NI W O K K l *Al TL E A S TL E N I W KS. E EC K I N I T FOP
D E T A I L SO NT H ER E O U I R E OL E N G T HO FI W O R K .
WORK - A R R AOYRFE AI LN T E R N AHLO RSKP A C ET .HW E O RAKR R A Y IS
I N ! T I A L I Z E DB YT H EC A L L TC) S U B R O U T I N EC K I N I T .
DIME:i?lCN W O R K l *Al LT E 4 S LT E N W KS. E E
C K I N I FT O A
D E T A I L SC NT I i ER E Q U I R E DL E N G T HO FW O f i K .

OUTPUT
AK I - M A T R I X O F E!JHANCED T H I R D B O D Y E F r I C I E N C I E SO FT H EK K
S P E C I E SI NT H E I I R E A C T I O N S A. K I C K I I I IS T H E N H A N C E D
EFFICIENCO Y TF H E K TH S P E C I E S I N T H E I 1 H R E A C T I O N .
D I M E N S I O NA K I ( K D I M , * EI X A C T L YK D I M F C RT H EF I R S T
D I M E N S I O N A N D A LT E A S T I 1 F O R THE SECUND.

C KU 0ML

S U H R O U T I N EC K U B M L( T ~ X ~ I H O R K I W O R ~ I U B ~ L )

T H I S U B R O U T I N ER E T U R N ST H E M O L A R k E I G H T E DM E A NI N T E R N A L
ENERGY O TF H E
MIXTURE I N t ( O L . 4 (R! N I T SR. E F E R E N C E O U 4 T I O N
(11.4.281.

IN PUT
-I - TEMPERATURE.
CGS U N l T S - K
X - M OFLREA C T I O1O SNKHFPSKEE C I E S .
tGS UNITS - FJCJNE.
D I M E N S I O NX I * A) 1L E A S TK K .
IWORK - A R R A Y O F I N T E G E IRN T E R N A L WORK S P A C ET.H IEi l O R AK R R A Y
I SI N I T I A L I Z E DB YT H EC A L L 7 0 S U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( *Al TL E A S TL E N I W KS. E EC K I N I TF O R
D E T P I L SC N THE R E Q U I R E DL E N G T HO FI W O R K .
WORK - A R R AORYFE AI NL T E R N A L WORK S P A CTEHW . EO RAKR R A Y I S
I N I T I A L I L E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N W O R K l * l A LT E A S LT E N W KS. E C E K I N I FT O R
D E T AI L SO NT H ER E O U I R E OL E N G T H O F WORK.

OUTPUT
U0HL
. - M O L AW
R E I G H T E HD E 4 INN T E R N AELN E R GIYM
C G SU N I T S - ERC-S/MOLE.
N O L A UR N I T S .

163
 C K UC K UCBKYUCSBKMUSB M S BMS CKUBMS CKUBMS
********+***********9*****************
..........................
*************
S U B R O U T I N EC K U R H S( T r y ,J W O R K ~ W O R K ~ U B M S )

fillS S U B R O U T I N RE E T U Q N TS H V
EASWS EIGHTED MEAN INTERNAL
E N E R G Y O F T H EM I X T U R E I N MASSI J N I T SR. E F E R E N C E O U A T I O N
(11.4.29).

INPUT
T - TEMPERATURE,
C G SU N I T S - K
Y - A R R A Y OF M A FS R SACTION O
THS
KF P
K
EECIES.
C G SU N I T S - NONE.
D I M E N S I O NV I *A) TL E A S TK K .
IWORK - A R R A Y O F I N T C ' F IRN T E R N A L WORK S P A C ET .H E IWORK ARRAY
I S I N I T I A L I Z ~ ~KI' T H EC A L LT OS U n R U U T I N EC K I N I T .
D I M E N S I O NI W 3 R K l * 4I TL E A S TL E N I W K . S E E C K I N I T FOR
D E T PI L S ON T H ER E O U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI NL T E R N AWLU KSKP A CTEH.WEO RAKR R A Y 1s
I N I T I A L I L E D B TY H C E A LTL O
S I J B R O C I T I NC
EKINIT.
D I H E N S I O N W O R K ( * ) A LT E A S LT E N W KS. E C E K I N I FT O R
D E T L I L S O N T H ER E O U i R E DL E N G T H O F WORK.

OUTPUT
UBHS - M A SWSE I G H T EYDE AI N T E R N AELV E R G Y IF4 : 4 A S . 5 iJP4ITS.
CGS ! J Y I T S - EQC.S/CM.

CKUML KUVL CKUML CKU*C

*0********+****t*****eL99tf++t+*Vfb**********~**
***************t***+***~~
* + + * * O * C + * ~ * S

S U B R O U T I N EC K U M L( TI,H O R K r W O R K , I . I M L I

THISUBROUTINR E E T U R N TS H IEN T E R N A EL N E R G I E S I N MOLAR

U N I T SR. E F E R E N C E O U A T l f l N (lT.A.lO\.

I NPUT
T - TEMPERATURE.
CGS U N I T S - K
IWORK - A R R A Y OF I N T E G EIRN T E R N AWL n R K S P A C E . T t i E I W O RAKf i . i . 1 i
IS I N I T I A L I Z E DB YT H EC A L L T O S U B R O U T I N EC K I N I I .
D I M E N S I O NI W O R K ( * I 4 T L E A S LT E N I W K . SEE C K I N I T FOP
D E T A I L SO NT H EH E U U I R E DL E N G T H OF IWORK.
WORK - A R R AOYRFE AI LN T E R N A L WORK S P A C E TH. WEO R K ARRAY I S
I N I T I A L [ Z E D BY THE CALL. T O S U B R O U T I N EC K I N I T .
DIMENSIOW N O P , K I *AI LT E A S LT E N W KS. E C
EKINIT FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF W O R K .

OUTPUT
UML - A R R A Y O F I N T E R N A LE N E R G I E S I N H O L A 9U N I T S F O R THE
KSKPECIES.
CGS W I T S -
ERGS/HOLE.
D I M E N S I O N U M C ( *A) LT E A S K
TK.

CKUMS C K U HCSK U H SC K U M S CKUMS CKUMS

.....................................
.........................
***+*********
S U B R O l J T I N EC K U H S ( T t IWOR~KvWORK,UHSI

T H I S U B R O U T I N ER E T U R N ST H EI N T E R N A EL N E R G I E S I N MASS
UNITS. R E F E R E N C EE Q U A T I O N (11.4-17).

INPUT
T - TEMPERATURE.
C G SU N I T S - K

164
 IWORK - A R R ACYIFN T E G E IRN T E R N A L WORK S P A C ET .HI EW O RAKS R A Y
I SI N I T I A L I Z E D B YT H EC A L TL OS U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( * A) TL E A S TL E N I W KS. E EC K I N I TF O R
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W O R K .
WORK - A R R AOYF R E A L I N T E R N A L WCRK S P A C TE H.WEO RAKR R AI SY
I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
DICIENSION W O R K ( *A) LT E A S LT E N W KS. E E
CKINIT FOR
D E T A I L SO NT H EK E O U I R E DL E N G T H OF WORK.

OUTPUT
UMS '- A R R AOYI FN T E R N AELN E R G I EIMSNA SUSN I TFSOTRH E
K KS P E C I E S .
C G SI J N I T S - ERGS/GM.
D I M E N S I O N U M S ( *A) LT E A S KT K .

C KCUKNUI NT IT CKIJNI T CKUNi T C KCUKNUINT IT

*****************4**********4********
C************************
**********t**
S U B R O U T I NC
E K U N I (TR U , R U C I P A I I W O R K , W O n K I

T H I SS U B R O U T I N E I S U S E DT OC H A N G EU N I T S I N T H E CODE.
CARM E UST B E T A K E NT OM A K ES U R ET H A TI FT H EU N S T SA R E
CHANGED THEY ARE CONSISTENT.

INPUT
RU - UNIVERS GCAAOLSN S T A N T .
C G SU N I T S - 8 . 3 1 4 E 7E R G S / ( M O L E * K I
GUC - U N I V E k S AGLACSO N S T A NUTS EODN LICYNO N J U C T I OW NI T H
A C T IV A T I O N E N E R G Y .
P R E F E S R F DU N I T S - 1.987 C A L / ( H O L E * K ) .
PA - P R E S S UORFE GNE S T A N D AARTDM O S P H E R E .
C G SU N I T S - 1 . 0 1 3 2 5 E 6D Y N E S / C M * * Z
IWORK - A R R A Y OF ! N T E G E IRN T E R N A L WORK S P A C ET .HIEW O RAKR R A Y
I SI N I T I A L I Z E U BY T H EC A L L TC) S U B R O U T I N EC K I N I T .
DIMENSION I W O R K ( *AI LT E A S LT E b I I W KS. E C
E K I N I FT O R
D E T A I L SO NT H ER F O U I R E DL E N G T HO FI W O R K .
WORK - AAHY' 3 F R E AI LX T E R N A L WORK S P A CT EH . E WORK A R R A Y IS
I N I T I A L I Z E DB YT H EC A L LT OS U B R L U T I N EC K I N I T .
DIMENSIOW N O R K ( *A)LTE A S LTE N W K . S E EC K I N I TF O R
D E T A I L SC N THE. R E O U I R E DL E N G T H O F WORK.

C K W CCKWC CKWC CKlW cCKWC CKWC

* * * * * 9 4 * 9 * * + O I 4 * 0 * * * * * ~ * ~ * ~ ~ * * * * * Q * * *
of******+****^^***
*************
S U B R O U T I N E CKWC ( T I C I I W C R K , W D R K ~ W O ~ T )

THIS SUBROUTINE RETURNS THE MdCAII P R O D U C T I O NR A T E SO FT H E

SPECIES GIVEN THE TEMPFRATURE AND
MOLAR
CONCENTRATIONS.
R E F E R E N C E O U A T I O (N1 1 . 5 . 2 . )

INPUT
T - TEMPERATURE.
C G SU N I T S - K
C - M O LCA OR N C E N T R A T I OTO SNKHP
FSKEE C I E S .
C G SU N I T S - NOLE/CM**3
DIMENSION Ci*: A LT E A S KT K .
IWORK - A R R AOYI FN T E G EIRN T E R N A L WORK S P A C ET .HI EW O RdKR R A Y
I SI N I T I A L I Z E DB YT H EC A L L T? S U B R O U T I N EC K I N I T .
D I M E N S I O NI W O R K ( * A) TL E A S TL E N I W KS. E EC K I N I TF O R

kORK - D E T A I L SO NT H ER E P U I P . E DL E N G T h
A R R AOYRFE AI N
INITIALIZED
L TERNAL
OF I W O R K .
WORK S P A C ET .HWE O RAKR R AI YS
B y T H E C A L L T O SUBROUTINE CKINIT.
DIMENSION W O R K ( *A) LT E A S LT E N W K . S E EC K I N I T FOR
D E T A I L SO NT H ER E O U I R E OL E N G T H OF W O R K .

OUTPUT

165
 HOOT - A R R A Y OF C H E H l C AML O L A PRR O D U C T I O RN A T EFSO TRHKEK
5PECIFS.
C G SI J R I T S -
MOLES/lCH**3*SEC).
D I M F K C : U NW D O T ( * A) TL E A S TK K .

CKWL CKWI.
**********************~***4*****~****
*******C****r****e****~*4
*************
S U B R O U T I NCEK W( LI W O R K , W O R K , W L )

T H I S U D R O U T I N ER E T U R N S A S E T O F F L A G SP R O V I D I N SI N F O R M A T I O N
ONTHW E A V LE E N G T H OF P H O T O N
GADIATION.

I N PUT
IWORK - A R R AOYI FN T E G EIHN T E R N AWL O RSUP A C ET .H E I W O R K AQRAY
I S I N I T I A L I Z E DB Y T H E C A L L T O S U S R O U T I N EC K I N I T .
G 1 , V E N S I O N I W O R U ( * I A T L E A S LT E N I W KS. E C E K I N I FT O R
D E T A I L S C N T H E K E O U I R E DL E N G T HO IFW O R K .
WORK - A R R A Y O F R E AI N L TERNAL W'JKK S P A CTEHW . EO RAKP R A Y IS
I N I T I A L I L E O BY T H C EALL T r ) S U B R O U T I N EC K I N I T .
DIMENSION WORK(*) A T L S A S T LENWK. SEE C K I N I T FDK
D E T A I L SO N T H C K E O U I 9 E DL E N G T H OF W O 9 K .

OUTPUT
WL - A R R A Y O F R A D I A T I OWN A V E L E N G T H I N F O R E A T I O N FOR T H E I I
REACTIONS.
H C ( I ) = 0. Q E A C T I O N I D O E S N O T H A V kEA D I A T I G N AS
E I T H E Q A REACTANT R PRODUCT
'dL( 1 ) x - P AE b C T I O V I V A KL A D I A T I O N OF W A V E L E N G T H A
AS A R E A L T A N T
W L ( I I = + KA E A C T I O N i Y b S k A D I A T I O N OF W A V E L E N G T H A
A S A PaooucT
I F A = 1.0 T H E N O WAVELENGTH INFORHATI@N GAS GIVEN.
OIMENSION WC(*) AT LEAST I 1
UNITS - ANGSTQOMS

CKUT CKWT CKWT CK WT CKWT C KW'l

*******h4t**********0"**++***************
. . . . . . . . . . . . . . . . . . . . . . . . .
a********n***
S U B R O U T I N EL K W T ( IWORKIWDRU,WTI

THISUBROUTINE
RETURNS I H E M O L E C U L AW
R EIGHTS 06 THE S?ELIES.
INPUT
IWORK - A R R A Y OF i N T E G E IRN T E R N A L W O RSUP A C ET .HI EW O 9AKR R A Y
I S I N I T I A L I Z E DB YT H EC A L LT OS U B R O U T I W EC K I N I T .
D I M E N S I O NI W O R K ( *AI LT E A S LT E N I W KS. E EC K I N I FT O R
D E T A I L SO NT H ER E Q U I R E DL E N G T HO FI W O X K .
WORK - A R R AOR
YFE AI NL T E R N A L
1NITIALI:ED
WORK S P A CTEHW . EO RAKR R A Y
R Y T H E C A L L T O S U B R O U T I N EC K I N I T .
IS
D I M E N S I O NW O R K ( * ) AT L E A S T 1.ENWU. S E E C K I N I T F'OQ
D E T A I L S UN T H ER E O t J I F E DL E N G T H OF WORK.

QUTPIJT
WT - A R R A Y OF M O L E C I J L A
WRE I G FH O
THRE KK SPECIES.
tGS UNITS -
GY/MOLE.
D I H E N S ! O N W T ( * I ALTE A SKTK .

166
CCKKW
WXXPP C K W Xcunxp
P CKWXP CKWXP
****************b********************
.........................
*************
S U B R O U T I NCEK W X(PP I T I X , I W O R K , W O R K , W D O T )

T H I SS U B R O U T I N ER E T U R N ST H EM O L A RP R O D U C T I O NR A T E S OF T H E
SPECIES GIVEN THE P R E S S U R ET, E M P E R A T U R EAND MOLE FRACTIONS.
R E F E R E N C EE O U A T I O N [ I 1.5.21.

I NP U T
P - PRESSURE.
C G SU N I T S - DYNES/CM**Z.
T - TEMPERATURE.
C G SU N I T S - K
X - M OFLRE A C T I OTONSKHFSPKEE C I E S .
.- N O N E .
CGS UNITS
D I M E N S I O N X I * ) A LT E A S KT K .
IWORK - A R R AOYI FN T E G EIRN T E R N AWL q RSKP A C ET .HIEW O RAKR R A Y
IS I N I T I A L I Z E D B YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIYENSION I W O R K I *AI LT E A S LT E N I W KS. E E
C K I ; . I I FT O R
D E T A I L SC NT H ER E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI N L TERNAL WORK S P A C IEHW . EO RAKR R A Y IS
I N I T I A L I Z E D BY THE C A L TL O SIJBROUTINE CKiNIT.
D I M E N S I O N W O R K ( * ) A LT E A S L' i E N W hS. E C EYINIT FOii
G E T A I L S O NT H ER E P U I R E DL E N G T H O F WORK.

3UTPUT
MDOT - A R R A Y O f C H E M I C AML O L A PRR O D U C T I O RN A T EFSO TRHKEK
SPECIES.
C GISJ F J I T S -
MOLES/lCM**3*SECI.
D I M E N S I O N W D O T ( *AI LT E A S K
TK.

INPUT
RHC - M ADSESN S I T Y .
C G SU N I T S - GM/CM**3.
T - TEMPERATIJRE.
C C SU N I T S - K
X - H OFLRE A C T I O N S
C G SU N I T S - O F TSKHPKEE C I E S .
F!ONE.
D I M E N S I O NX ( * A) TL F A S TK K .
IWORK - A R R A Y OF I N T E G EIRN T E R N AHLO RSKP A C ET .H CI W - O RAK3 J A Y
1 5 I ' I I T I A L I Z E DB YT H EC A L LT OS U B R O U T I N EC K I N I T .
DIMENSIOI; I#SPK(*) A TL E A S TL E N I W KS. E EC K I N I T FOR
D E T A I L SO NT H ER E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R A Y O F R E AI N L TEfiNAL WORK S P A C TEH. E
! N I T I A L I Z E OB YT H EC A L LT GS U B R 3 U T I N EC K I N I T .
WOaK A R I ' P I I C

D I M E N S I O N WORK(*) A TL 5 A j TC E N W K . S E E C K I N I T FOR
D E T A I L SC NT H E REPUIHE;I, L E N G T H O F WORK.

OUTPUT
WDOT - A R R A Y OF C H E M I C AML O L A PRR O D U C T I O RN A T EFSO TRHKEK
S P E C 1ES.
C G SU N I T S -MOCES/lCM**3*SECl.
D I M E N S I O NM O O T ( *A) TL E A S K
?K.
 CKW
C YK W Y P P CKWY
CKWYP
P YP CKW CKWYP
.....................................
.........................
e*****+******
SUBROUTINE
CKWYP
IP,T,Y~IWORK~WORK~WOOT)

T H I SS U B R O U T I N ER E T U R N S THE M O L A R PROOUCTION RATES

OF T H E SPECIES GIVEN THE P R E S S U R ET, E M P E R A T U R E
AN@
MASS
F R A C T I O N SR. E F E R E N C E Q U A T I O N (11.5.21.

INPUT
P - PRESSURE.
C G SU N I T S - DYNES/CM**2.
T - TEMPEr!AT!JRE.
C G SU N I T S - K
Y - A R R A Y O f M A SF SR A C T I O N S C F T HKSEKP E C 1 ES.
C G SU N I T S - NONE.
D I Y E N S I O N Y ( *A) LT E A S KT K .
IWORK - A R R A Y OF I N T E G EI R N T E R N AWLO RSKP A C TE H.I U
E O RAKk ; I A Y
I S I N I T I A L I Z E D BY T H EC A L LT OS G S q O U T I N EC K I N I T .
DIMENSION I W O R K ( *A) LT E A S LT E N I W K . S E E C K I N I T FnR
D E T A I L S OF.1 T H ER E Q U I R E DL E N G T HO F IUOKK.
WORK - A R R AOR YFE AI NL T E R N A L WORK S P A CTEHW . EO RA KR R A Y 15
I N I T I A L I Z E DB YT H EC A L L T O S i . I B % O U T I N EC K I N I T .
D I M E N S I O N W O R K ( * ) ALTE A SLTE N W K . SEE C K I N I T FOX
D E T A I L SO NT H ER E Q U I R E DL E N G T H Gi: WCIRK.

OUTPUT
wDOT - OCQAY OCFH E H I C AML O L L FP :i ( 0 D i l C T I OQNA T E 5 FOX T h E r(r(
SPECIES.
C G S UNITS -MOLES/(CM**~*SEC).
D I M E N S I O ' J W O G T ( * l CT L E A S T K K .

T H I SS U B R O U T I N E RETlrHNS TtIE MOLAR PFOOUCTInN H A T E S OF T H F

SPECIES GIVEN THE MASS O E N S I T YT, t M P E P A T U R E
A NM
0 ASS
F R A C T I O N SR. E F E R E N C E EOUATION ( 1 1 . 5 . t ) .

INPUT
RHO - MASS DENSITY.
C G SU N I T S - GM/CM**3.
T - TEMPERATURE.
CGS I J N I T S - K
Y - ARRAY OF M A S S F R A C T I L ' N S OF T H KKE SPECIES.
C S SU N I T S - NDNE.
D I Y E N S I O NY ( * A) TL E P S TK k .
IWORK -. A R R A Y C F T N T E G EI RN T E R N AULO QSKP A C ET .HI EW r J RAKR Q A Y
I5 I N I T i A L I Z E D @ Y T H EC A L LT OS U B R O U T I N EC K I N I T .
0 I M E N S I ' ~ NI W C ) P K ( *A) TL E A S TL E N I W K . S E E C K I N I T FOR
D E T A I L SO N T H E R C C I U I R E D L E N G T H OF IWOPK.
WORK - A R R A Y CF y E AI CN T E R N i L W O RS KP A CTEH. E
I N I T I A L I Z E 0 BY T H EC A l LT OS I J B R O V T I N EC K I V I T .
W O R K A R R A Y IS

D I M E N S I O NW O R K ( *4) 1L' E A S TL E N W KS. E EC K I N I T FOA

D E T A I L SO NT H ER E O l J I P . E OL E K G T H OF U O R K .

OUTPUT
HD0.f - A R R A Y O F C H E M I C A L H O L A i ? P R O C ! J C T I r 3RNA T E S FClK T HKEY
SPECIES.
C G SU N I T S -
MOLS/(r,V**3*SEC I.
D I M E N S I O N W D C T ( *AlLTE A S KT K .

168
 C K XCTKCXPCTKCXPCTKCXPT C P CY.X T C P CKXTCP
.....................................
.........................
*************
S U B R O U T I N EC K X T C P( P ~ T ~ X ~ I W O R K I W O R K I C )

T : i I S S U B R O U T I N ER E T U R N ST H E MOL&R C O N C E N T R A T I O N S G I V E N T H E
P R E S S W ? ET .E M P E R A T ' J RAENVDO LFER A C T I O N SR .E F E R C N CEEQ U A T l J N
111.3.5l

1N P U T
P - PRESSURE.
C G SU N I T S - DYNES/CH**2.
T - TEMPERATURE.
C G SU N I T S - K
X - H OFLPEA C T I C N S O c T SKH PKE E C I F S .
CGS UNITS - 8flNE.
D I M E N S I O N X ( * ) A TL E A S TK K .
IWOKK - A R R AOYI FN T E G EIRN T E R N A L W O RSKP A C E . THC I W O R K A 4 Q A Y
I S I N I T I A L I Z E 0 B YT H EC A LTt OS U B R O U T l N ( CF K I N I T .
DIMENSION ! W O R K ( *A) LT E A S LT E N I W K . S E E C K I N I T &Oh
D E T G I L SO N THE 8 E O U I R E DL E N G T H O F IWCIRK.
WPK - A R R A Y O F R E AI N L TERNAL H0P.K S P A CTEH.WEO RAKR R A Y 15
I N I T I A L I Z E D BY THE C A L L T O S U B R O U T I N EC K I N I T .
DIMENSIC'N W O R K ( *A) LT E A S LT E N W K . SEE C K I N I T FOii
D E T A I t S @N T H ER E O U I R E DL E N G T H 3F WORK.

OUTPUT
C - M O LCAORN C k N T R A T I O N S OF TSKHPKEE C I E S .
C G SU h I T S - MOLE/CM**3
DIHENSlON C ( * l AT LEASK TK.

C K X TCCKRX T C R T C R CKX CKXTCR CYXTCP CKXTCR

***+*****4*************************4*
.........................
****t.********
S U B R O U T I N EC K X T C R~ R H O ~ T ~ X ~ I U O H K ~ W O R K ~ C I

T H I S S U B R O U T I NhEE T U R ; . (TSH E t!C)L,.k CUNCENTRAT!OYS G I V E I I

THE M A SDSE N S I T YT ,E M P E R A T U RAFN D Y 3 L E FRACTIUFdS.
R E F E R E N CEEO U A T ! O N (11.3-61.

INPUT
RHO - M A@5ESN S I T Y .
CGS U N I T S - GH/CM**3.
T -' R ATTEI !l F. E .
C.GS U N I T S - K
X - MOLk F P A C T I L ' N S TOSKHFPKEE C I E S .
C C SU N I T S - NONE.
? I M E N S " 2 N X ! $ ] A LT E A S KT K .
IWUKK - A R R A Y OF N T E G EI RN T E R N AWLC RSKP A C ET H. I EH O RAKC C A Y
IS l N I T I A , I Z E DB YT H EC A L LT OS U B R O U T I N EC K l V I T .
D1MEN"ON I W O R K l *A) LT E A S LT E N I W K . SEE C K I N I T FJR
D E T A I L .O, NT H ER E Q I J I R E DL E N G T H 3F IWGRY.
WORK - A R R A Y O F R E AI LN T E R N A L WORK SP,' 5. T HWEO RAKR R A v IS
I N I T l A L l Z E D B Y T H EC A L LT OS C e R u U T I N EC K I N I T .
DIMtNSIfJC N I O R K ( *A) LT E A S LT E N W K . S E F C K I N I T FCI?
D E T A I L SC NT H ER E O U I R E OL E N G T H OF U O E K .

OUTPUT
C - M O LCAORN C E N T R A T I O N S O F TSKHPKEE C I E S .
CGS U N I T S - MOLE/CM**3
D I M E N S I O N C I S A) T LEAST KK.

169
 CKXTY CKXTY C K X !T Y C K X T Y C Y X T Y
C.YX
* * * * * * * * * + + C * . * * * * * ~ h + f 1 0 + 0 t * + 0 4 t * 4 * +

+ * * 1 ~ l t a + u t S + ~ t 4 1 1 + C + + t h t
* r * t * 0 + 1 4 * n * *
S U B R O U T I N EC K X T Y( X I, W O P Y , w n + K , Y )

T H I SS U B R O U T I N E R E T U R Y S T H E M A S SF R A C T I O N SG I V E NT H E
M O L FE R A C T I O N S . R E F E 9 E Y C EE Q U C T I ~ Y ( 1 1 . 3 . 4 ) .

I NPUT
x - HOLE F h A C T I C N S Or T t 1 E K K S P E C I E S .
CGS U N I T S -
tJ3NE.
DIMENSIOPI X l * I AT L E A S T K K .
! W5hK - ARRE,) O IFN T E b E R 1 N T i F : I J A L WORK S P b C E . T t i E I W O R K A R H A Y
I S I N I T l h L I Z F 3 JY T H E C A L L T O S U O F i 3 t i T I N E C r I N I T .
Diti:s\IoN IWIPK(*) A T L E A S T LEQIHK. S E E CKINIT FuR
D E T A I L S Ci: T H Ek E O U I F E L0 F t J G T MO F IWORK.
WORK - A R R A Y O F R E AI NL T E G i . l A l . kOKK S P A C E . THE W O Q K A R S A Y I S
I N I T I A L I Z E D BY T HC EALL T O S U B R 3 U T I N EC K I N I T .
D I M E N S I O N H r J H K ( * I A LTE A S LTE N W K . S E EC K I N I T FOQ
D E T A I L S cri T H F P F O U I R E D LENGTbI IF ~ 3 2 ~ .

IJLI r P u T
Y - A2RAY O F 445; FHACTICINC J F 1HE K K S P E C I E S .
CLS UNITS - NONE.
I)IYENSICN Y ( I AT L E A SKT K .

CKY TCP

T H ISSU B R ( I U T I 4 E RETIJ1:4\ :){E lI.1R CCNCENTRATICNS G I V S N

THE P R E S S U Q E . TEHCFLA1il;F A N 0 MASS FPACT!flNS. REFEnENCE
EQUATION ( I I .3.21.

INFUT
P - PRESSURE.
C G S UNIT: - DY14ES/CH*.2.
f - TEYPtKATCIRE.
LGC, U N I T S K -
Y - A R RO AYF M A S S ? Q A C T I C . N T O F TIME K SKPECIES.
CGS U N I T S -
NOWE.
OIIENSION YI) AT L Z A 5 T KK.
IWORK - A A R A Y O F Ird.TE(;ER I N T E R ~ ~ AHLO R K S P A C E . T H E IWORK A R ~ A ~
I S I N I T T A L I I E D f l Y T t i E :.ALL T O S U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K ( * I A TL E A S TL E N I W K . S E E C K I N I T FOR
D E T A I L S C t l T H E R E Q t J I R E DL E N G T H OF IHORK.
WORK - A R R A Y O F R E AI NL T E R N AHLf l RSKP A C E . T t i E WORK A R R A Y IS
I N I T I A L I Z E D OY T H E C A L L T O S U R R O U T I N EC K I N I T .
D I M E N S I O NW O R K ( *AI T L E A S T L E N W K . SLE C K I N I TF O R
D E T A I L SO NT H EH E O I J I R E OL E N G T H ClF H O R K .

OUTPLJT
C - M O LCAORN C F N T R w T l O N S O F TSKHPKEE C I E S .
CCS U N I T S -
MOLE/CH**3
D l M F V S l n N L ( * 1 AT ILF4C: K K .

170
C KTY
CCKCR
TYKCTY
CRCKR
TYCCRK Y TCR T CC K Y R
.....................................
.........................
*4*******1***

S U B R O U T I N E C K ' I ' T C( IRI H O I T , Y , I W O R K , W O R K , C )

T H I S U B R O U T I N ER E T U R N ST H EM O L A RC O N C E N T 9 A T I D d SG I V E N
T H EM A S S D E N S I T Y I T E H P E S A T U R EA N D MASS FRACTIINS.
R E F E R E N C EE O U A T I C N ( 1 1- 3 . 3 1 .

I L.l P U T
R H0 - M A S SO E N 5 I T Y .
C G S ?INITS -GcliCN**?.
T - TEiAPEQATURE.
LGI. U N I T S -K
Y - A R R A Y LlF M A S SF R A C T I O N S JF THE K KS P E C I E S .
C G SU N I T S -NINE.
O I M E N S I O N Y ( * ) A LT E A S KT K .
1WC)RK - ARkAY O IFN T E G E R INTERNAL W O RSKP A C ET.HIEW O RAKR R A Y
I S I N I T I A L I Z E D BY T H EC A L LT OS U B R O U T I N EC K I N I T .
D I ; 4 E N S I O !NW O W K ( *A)L7 E A S LT E N I W KS. E C EKINIT FOF
U E T A I L S ON T H C R E Q U I R E DL E N G T H OF I W O R K .
WORK - A R R AOYRFE AI LM T E R N A L WORK S P A C ET .HW E O RAKR R A Y I5
I N I T I A L i L E O B TYH CE A L T! .SO U B R O C I T I N CE K I N I T .
D1HENSI:I)N W O R K ( * ) ALTE A SLTE N W K . S E E C K I N I T FOR
D E T A I L SC NT H ER E O U I R E DL E N G T H OF WORY.

OUTPUT
C - MJLARCONCENTRATIONS OF T H EK KS P E C I E S .
C G SU N I T S MOLE/CM**3 -
DIHENSI?N C!*l A T L E A S KT K .

CKY TX

INPUT
Y - A R R A Y O F : , A S S F R A C T I O N S OF T HKS EKP E C I E S .
C G SU N I T ? . - NONE.
D 1 Y E N S l r ) N Y ( * ) A LT E A S KT K .
IJORK - A Q R AOYF 1 N T E G t i i l N T E R N A L W O RSKP A C E T .HI W
O RAKR R A Y
I S I N I T I A L I Z E D B YT H EC A L LT OS U B R O U T I N EC K I N I T .
D I M E N S I O N I W O R K l * ) A TL E A S TL E N I W K . S E E C K I N I T FOR
D E T A I L SO NT t i ER E O U I R E DL E N G T H OF IHORK.
WORK - A R R A Y O F R E AI LN T E R N A L WOR SKPACE. T!iE W O RA KR R A Y IS
I Y I T l A L l Z E D BY THE C A L TL O
SUBROUTINE CKINIT.
D I M E N S I O NW O R K ( *A) LT E A S LT E N W KS. E EC K I N I T FOR
D E T A I L S t N T H ER E Q U I R E DL E N G T H OF h O R K .

O U T P?l T
X - M OFLREA C T I P N S C F T t i E SKPKE C I E S .
-
"7NE.
C G SU N I T S
D I M E N S I O N X; . I A TL E A S TK K .

171/172
 VI
I
. Sample
Problem

B e f o r eu s i n g CHEMKIN o n a p r o b l e m ,t h eu s e rm u s t : 1) d e f i n e a s y s t e mo f
g o v e r n i n ge q u a t i o n s , 2 ) d e f i n e a r e a c t i o n mechanism,and 3 ) choose a s o l u t i o n
method. I n t h i s sampleproblem we wi
l s o l v et h ee q u a t i o n sd e s c r i b i n gc o n s t a n t
p r e s s u r ec o m b u s t i o nf o r a h y d r o g e n - a i r e a c t i o nm e c h a n i s m . The g o v e r n i n ge n e r g y
and mass c o n s e r v a t i a ne q u a t i o n sa r e :

dYk ukNk
dt = 7- k = l....K

where T i s temperatureand Yk a r et h e mass f r a c t i o n s o f t h e K species

involved. The i n d e p e n d e nvt a r i a b l e , t, i st i m e O
. t h e vr a r i a b l e sa r e : p, mass
d e n s i t y , TP, mass w e i g h t e d mean s p e c i f i ch e a ta ic o n s t a n tp r e s s u r e ,h k ,t h e
s p e c i f i ce n t h a l p i e s o f t h es p e c i e s , $, t h em o l a rp r o d u c t i o nr a t e so ft h e
s p e c i e s ,a n d Wk, t h em o l e c u l a rw e i g h t so ft h es p e c i e s .

The g o v e r n i n gs y s t e mo fo r d i n a r yd i f f e r e n t i a le q u a t i o n sf o r m s an i n i t i a l
v a l u ep r o b l e m .S o l u t i o no ft h ee q u a t i o n s will be v i a thecode LSODE(6)
w r i t t e n by A1 anHindmarsh. We f i n d t h i s c o d e t o b e hi!;nly r e 1i a b l t :f o rt h e
s o l u t i o n o f v e r yw i d er a n g eo fs t i f fi n i t i a lv a l u ep r o b l e m s .

The FORTRAN code f o r s o l u t i o n o f t h e sampleproblem i s g i v e n b e l ow i n

S e c t i o n 3. A f t e ri n i t i a l i z i n g CHEMKIN, t h ec o d er e a d st h ei n i t i a l mass
f r a c t i o n sf r o mi n p u t . I t t h e nr e p e a t e d l yc a l l ss u b L - o u t i n e LSODE t oo b t a i nt h e
s o l u t i o na tu n i f o r mp r i n ti n t e r v a l s . The g o v e r n i n ge q u a t i o n- f o m l u l a t i o ni s
f o u n d i n SUBROUTINE FUN w h i c h i s c a l l e d by LSODE.

The f o l l o w i n gs e c t i o n sp r e s e n ti nc h r o n o l o g i c a lo r d e rt h ei n p u tr e q u i r e d
andtheoutputproducedbythecodes. The l a s t s e c t i o n l i s t s a b r i e fd e s c r i p t i o n
o f t h ec a l l sequence f o r LSODE. T h i s i s needed t ou n d e r s t a n dt h es a m p l e
problemcoding. The ThermodynamicDatafortheproblemaretaker:fromtheData
Basegiven i n Appendix B .

173/174
1. I n p y t t o INTERPRETER

ELEMENTS
H O N
END
SPECIES
HZ N022 ti 0 N OH H02 H20 NO
END
REACT I O N S
H2+02=20H 1-7E13 0.000 477 80.
H2+OH=H20+H 5.2E13 0.000 6500.
H+O2=OH+O 1.22E17 -0.907 16620.
O+H2=OH+H 1.8ElO 1.000 8826.
H+02+M-H02+M 2.0E15 0.000 -870.
HZ0 / 2 0 . /
CH+HO2-H20+02 1.2E13 0.000 0.
H+HO2=20H 6.OE13 0.000 0.
O+H02=02+OH 1 .OE13 0.000 0.
2OH=O+H20 1. ? E 0 6 2.030 -1;90.
H2+M=2H+M 2.23E12 0.500 92600.
H21)/5/
02+M=20+M 1.85Ell 0.500 95560.
H+OH+M=HZO+M 7.5E23 -2.600 0.
~10/20.0/
H+HO~=H~+O~ 1.3E13 0.000 0.
O+N2=NO+N 1.4E14 0.000 75800.
N+O2n NO+O beCEO9 1.000 6280.
DH+N-NO+H 4.OE13 0.000 0.
END

175/176
-
2 . -O u t p u t f r o m INTERPRETER

OUTPUT FROM INTERPRETER

ELEMENTSCONSIOEREO

ELFMENTS ATOMIC WEIGHT

1. n 1.01
2. 0 16.0
3. N 14.0

SPECIESCONSIDERED

SPEC 1 E S PHASE CHARGE MOLECUL AR WEIGHT

LOU TEMP HIGH TEMP HI0 TEMP ElEMENT COUNT
H O N
1. HZ G 0 2.01594 300.00 5000.00 1000.00 2 0 0
2. 02 G 0 31.9988 300.00 5000.00 1303.30 0 2 0
3. N2 G 0 28.0134 300.00 5303.00 1000.00 0 0 2
4. n G 0 1.DO797 300.00 5000.00 1000.00 1 0 0
5. 0 t 0 15.9394 300.00 5 0 9 0 . GO 1500.00 0 1 0
6. N C 0 14.0067 300.00 50JO. 00 1000.00 3 0 1
7. OH G 0 17.0074 300.00 5000.00 1000.00 1 1 0
8. HOZ G 0 33.0068 3 n c . 00 5000.00 1300.00 1 2 0
H 290. G 0 18.0153 3 0 0 .OO 5000.50 1000.00 2 1 0
10. NC G 0 30.0061 300.00 5000.00 1ooc. 00 ( i l l

REACTIONS CONSIDERED
PRE E X P TEMP EXP A C T ENG

1. ~2402-20~ .17OF+14 0. 47780.

2.
3.
HZ+OH-H~O+H
H+02*OH+O
.52OE+14
.122E+18 -.
0.
90700
6500.0
16620.
4.
5.
O+HZ-OH+H
H+02SM=H024M
HZO ENtlAfiCEO B Y 2.000E+01
.
.180~411
Z O O E +16
2.0000
G.
8826.0
-870.00

6. OH+H02-H20+02 0. 0.
7. H+HOI=~OH 0. 0.
8. O+H02=0?+OH 0. 3.
9. 2OH*O+HtO 2.0300 -1 190 0
10. HZ+M=ZH+M .50000 92600.
HZ 0 ENHANCED ay ~.OI)OE+OO
11. 02+M=20+M .185E*12 ,50000 95560.
12. H+OH+M*HZO*M .750E424 -2.6000 0.
142 0 ENHANCED B Y 2.000E401
13. H+MO~-N+O~ .130E+14 0. 0.
14. O+N2=NO+N .140E+15 0. 75800.
15. N+O~.NO+O .640E + l o 1.0000 6280.0
16. OH+N-NO+d .400E+l4 0. 0.

177
3. U s e r ' s FORTRAN Code

PROGRAM CKSAMP(INPUT,OUTPUTrTAPE95,TAPE610UTPUTrTAPf~-INPUT)
D I M E N S I C N Y ( 1 0 ) ~ Z ( l 1 ) , K S Y M ( 1 0 ~ 1 0 1 ~ 1 S Y M R ( l @ ~ ~ E L U R K q( I2E4L2W1R K ( 3 1 )
COMMON/WRK/IWORK(510I vWORK(386)
CO~MON/PARAM/KK*P,RUtWT(10)
E X T E R N A LF U N
D A T AL I W * L R W / 3 1 , 2 4 2 /
D A T AL E N W K , L E N I W K / 3 8 6 , 5 1 0 /
D A TNAK,NLMAX/5,55/
DATALOUTvLINK/6r 95/
L
c T H EI N D E P E N D E N TV A R I A B L E IN T H I SP R O S L E M IS T I M E .
r. T H ED E P E N D E N TV A R I A B L E SI NT H I SP R O B L E MA R ET E M P E R A T U R E t TA N D
C M A S S F R A C T I C N V Y I K )H. O W E V E TRH O E D SE O L V E R IS D E S I G N E TDSO O L V E
C S Y S T E MOSTFHFEO R M DL/OX * F ( X , Z I T H E R E F O RTEHDEE P E N D E N T
C VARIABLES M U S 3T E
P U ITN T O A SINGLV EECTOR 2. Y E H A V ED E F I K E D
C XITIME
C Z(1)-T
C Z(K+lI=Y(K)
C
C
C I N I T I A L I Z EC H E M K I N
r
L
CALL CKINIT(LENIWK~LENWK~LINKILOUTtlW0RK~WORK~
c
C O B T IANI N
F O R M A TSIOP
ONEN C AIRENESDA C T I OFNRC
SOHME M K I N
L
CALL CKINDX(IWORK~WORK~MM,KK~II,LENEL~LENSYM~~FIT)
CALL iKSYMS(LENSYH~IWORK,WORKIKSYH)
CALL CKRP(IWOR~,~O~K,RU,RUC,PATM)
CALL C K W T (I W O R K , W O R K , W ~ )
L
C I N I T I A L AI ZL EL M A 5 S F R A C T IZOYETN(ROKSO), .
C
DrJ 1 0 K x l v K K
Y(K)=O.O
10 C O N T l N U E
c
C RNE OA N0 - Z E
I NRI O
TMIFA RSL AS C T I O
F RN
I NOSPMU T
C
DO 2 0 L S l t K K
REbD(5,7500l( I S Y M R l " ) , M l l , C E N S Y H I r Y I N
IF(ISYMR(l).E0.1H I GO T O 2 5
c FLOORO K A S P EMC AI ET SC H
:JI; !5 E !, c K. K
C C O M P A R EI N P U TS P E C I E SN A M E SW I T HT H O S E IN CHEHKIN
C A C ?C K C O N P ( L E N S Y M * K S Y M ( l t K ), I S Y M R , I S A M E I
I F ( I S A Y E . E Q . 1 )GO T O 17
15 CONTIYUE
PR I i.!T 77 0 0
C A L LE X I T
.
j, S P E CMI AEFTSOC UH
ISNNEIDT ,A L MASS F R A C T I O N
17 C 3 N T I N U E
Y( K 1 = Y I N
20 C O N T I N U E
2 5 CONT I NUE
L
C P RSEEST S Ul NRATIEN
TEqID
MAPPL, E R A T U R E , T .
C
T = 1200.
P=l.O*PATM
C
C ISNEI TTTI IAML E q F I TN IAAPMLNREIDIN
, NTTE R V A L
T1=0.
T 2 ~ 1E - 2
DT=l. E-3

178
 C
I TNSHTEETCG R A TCI OO NN TPRAORLA M E T E R S FOR L S O D E

NEQ=KK+l
HF 1 2 2
IT O L = l
IOPT=O
RTOL-1. E-4
ITAS K-1
ATOCa1.E-15
I STATE-1
L
ISNEI TCCI OA N
L OITIO
I TNNHTSE
O 2 VECTOR
C
Zll ) = T
DO IO0 K x l r K K
Z(K+lI-Y(KI
100 C O N T I N U E
lTl=Tl
TT2= Tl
NLINES-NLMAX+l
L
C I N T E G R A TLIOCONP
C
2 50 C O N T I N U E
I F ( N C I N E S . L T . N L M A X I G 0T O2 7 0
L
C P R I N T PAGE H E A D I N G
C
N L IN E Sa0
WRIlEt6~7003)
DO 200 K l f l r K K v N K
KZ=Kl+NK-l
IFIKZ.GT.KK)KZ=KK
I F (K1aGT.1)GO 70 1 8 0
WRlTE(6,71001 ((KSYH~LrKIrL=lrLENSYNl~K~Kl~K21
NCIiiES-NL INES+l
GOTO 200
1 8 0C O N T I N U E
U R I T E ( 6 ~ 7 1 1 0 1 (IKSYM(C,K),C=l,LENSYMI,KXKl,K2)
NLINES*NLINES+l
200 C O N T IFiUE
C
C S O L UT THPIEOR NI N T
C
2 TO CON1 INUf
00 30C K l P l r K K , N K
K2=Kl rNK-1
IF(K2.GT.KK)KZxKK
I F t K l . G T . 1 .I G OT O 280
WRIT'.(6r'~105)TT1,TrlY(Kl r K = K l r K 2 )
NLINES=NLINES+l
G TOO 300
2 8 0C O N T I N U E
WRITE(6,71151(Y(K)rK=Kl,K2)
t;Li%ES=NLINES+l
300 C O N T l N U E
C
C DC
TI FH
A FLE EL R E NETOI AULA S
T IOOLNV E R
C
TT2=YT2+DT
CALL LSODEIFUNrNEQ~Z~TTl~TT2rITOL,RTOL~RTOL~ATOL~ITASK~ISTATE~IOPT~ELUR
lK,LRW,IELURK,LIWrJAC,MF)
T = Z ( 1:
DO 400 k = l , K K
Y(KI=Z(K+ll
400 C O N T IN U E
I F ( T T l . L T . T Z I G 0T O 250
C A L LE X I T
C

179
 C FORMATS
L
7003 F O R H A T ( l H 1 I
7100 FORMAT(3X*6iiT(SECI, 6 ~ r 6 H T M P I K l , 6 X , 5 ( l X ~ l O A lI l
'1'105 FORMAT(12E11.31
7110 FORMAT(27X,5(1X,lOAl~l
7115 fORYATI22X,lOE11.3)
7500 fORMAT(IOAl~E1O.OI
7700 F O R M A T ( l O X ~ 5 0 H I N I ? l A LM A S S F R A C T I O N G I V E N F O R A N U N K N O W N S P E C I E S )
END

SUBROUTINE FUN(NeTIME,L,ZP)
DIMENSION LlNl,ZFINl
COMMON/WRK/IWORK(510I ,WORK13861
COHMON/PARAH/KK,P,RUIWTI1D)
C9MMON/DUM/WOOT ( 19 0li(
) 10 1
r
L
C V A R I A BILNE S 2 ARE
C ZlIl=T
C L(K+lI=Y(Kl
L
C CALL CPEMKIN SUBROUTINES
r

L
SUH.0.
03 1 3 0 K 1 1 1 K X
SUH=SUM*H I K I *HDOT ( K 1 *'AT( K I
133 C O Y 7 I NUE
iP(Al=-SUl4/lRHti*CPF~
0 0 Z O O Kx1,KK
LPlK+lI=~DOTIKI*~TIK~/R~U
200 CO'JT ! N U
HETURN
END

180
 3. I n p u t t o FORTRAN Code

0.0283 ti2
02 0.226
N2 0.7451

5. O u t p u t f r o m___-
F O R T R A N Code
-

T( SEC) TMP(K) ti2 02 N2 ti 0

N OH ti02 n20 NO
0. .100E+04 .283E-01 .226i+OO .746E+00 0. 0.

.i00E-OiI .269E+04
0.
.297E-02
.297E-06
0.
.177E-01
.149E- 0 1
.
0.
145E+00
.379E-O5
0.
.434E-03
.215E+00
0.
,266E-02
-204E-02
.2OOE-02 .269E+04 ,2996- 02 .169E-01 .744E+OO . 4 2 9 E-03 -256E-02
. 4 2 BE-Oh .146E- 01 .363E-O5 .215+00 .422E-G2
.300E-02 .268E+O4 .301E-02 .164E-01 .743E+00 .427E-03 .249E-02
.513E-06 .144E-01 3 5 1 E-05 .214E+00 .577E-02
.400E-02 .268E+04 .303E-02 .160E-01 .743E+@0 . 4 2 6 E-03 245E-02
567E-Ob .143E-01 .344E-05 .214E+09 .680E-02
.500E-02 . z 6 a ~t o 4 .304E-02 .158-01 .742f+L)O .425E-03 .243E-02
e 600E-06 .142E-01 340E-0 5 .214E+00 -746E-02
.600E-02 . 2 686 +a4
.3
.304E-02
62 OE-06
. 156E- 0 1
.142E-0:
.742E+OO
. 3 3 7E- 0 5
.424 E-03
214E+00
.24 I-02
-787E-02
.700-02

.800E-02
.2bAE+04

.268E+O4
.
L 0 5 E - 02
652 E-Oh
.305E-02
.155E-01
- 141E-01
.155E-01
*742E+00
- 3 3 5E-05
.742E*00
.42 4 E-03
.214+00
.424E-03
240E-02
.613-@2
.239E-02
.639-06 .I'
tl
E -O l .33 4E-05 .214E+00 .828E-02
.900E-02 .268E+04 .305-02 ,155E-01 .742E+00 .424E-03 .239C-02
.644E-06 .141E-01 .33 4E- 0 5 .214E+00 .838-02

181
 6. Comments on Use of LSODE

S U B R O U T I N LES O D (EFN, E Q , Y e TI T O U TI ,T O LR, T O LA, T C LI rT A S K ,

1 I S TIRAOW TPILEO
W
TR,tROWKRt, K , LIWv MJFAI C ,
E X T E R N AFJLIA C
I N T E G ENRE OI TI O LI T, A S K , I S T A T E , I O P TL tR WI W, D R KL tI WMI F
REAL Y , TT,O U T t RTOA L TOLs RYORK
U i M E N S I O NN E Q ( 1 l 1 Y ( 1 )R. T O L ( 1 1A, T O : ( l lR, W O R K ( L R W II,W O R K ( L I W 1
c-------------.-----------------------------------------------------
C T H I S IS THE J A N U A R Y 2 1 , 1 9 8 0 V E R S I O NO F
C L S O D E .L. T V E R r ( y S
ECLVER F O R O R D I N A R YD I F F E R E N T I A LE Q U A T I O N S .
c. THIS VERSION rs
I N SIWGLE PRECISION.
C
C C S D D ES O L V E ST H EI N I T I A VL A L U EP R O B L E MF O RS T I F F OR N O i I S T I f F
C SYSTEVO S F I R SOT RDER ODE-St
C O Y / D T * F (1r Y I OR v I N C O M P C I N EFNOTR M ,
C DY(II.DT > . ( I ) F(I,T,Y(llrY(ZI,...rY(NEOI) ( 1 lv...vNEQI.
C LSODE I S A PACKAGB EASED ON THG E EAR AND GEARP B A C K A G E SA, N D ON T t i E
C Q C T O B E R 23, 1 - 7 8 V E R S I O N OF T H E TENTATIVE ODEFACK USER T N T E P f l a J f
C S T A N D A R D , W I T H MIFIOR F O D I F I C A T I O N S .
C A U T H G RA N DC O N T A C T .A. L A NC . HI N O M A R S H ,
C L -SS3 T0EA3CTTMI ISIO*TATNINH,CDES Y A T I C S
C L A B O R A TL O
I VREYR M O LR AE W R E N C E
C,i LIVERYORE, 94550.
-
c

c--- --------- --a.----^---I------

SCU M M A ROYUFS A G E .
C
C COHMUhICdTION BETLFEh TIiE USER A N T3 H LE S O D P
E A C K A G EF, O R NORMAL
C SITURTIi;!.lS. I S ~ L ; / ~ P ~ A I ~ B: E~L E OW ~S.ETEHFEU LDLE S C K ; P T ; GFN3 k
C D E T A I L SI .N C L U D I N G b P T l U l 4 t l L C O H M U N I C A T I D Nh ,G ; d 5 1 A N P J A R O SPTIOrjSe
C A N IDN S T R U C T I O N FS O SR I E C I ASL I T U A T I O N S . S E E A L S O THE E X L M P L E
I: P R G b C E k ( d I T H P h O L K k H Al4!> O U T P U T F1 O L L O W I N G T H I . S7 U M M A R Y .
r
L
C A. F l R S TP R O V I D E A S U O R U U T I N E O F T H FE O R H . .
C SUtjkOCliII4E
YDOlI Y. FT I ( N t c ) .
i LJIMErUSIOX
f 0 3 T YI N( NE EC 3I 1 ,
C W H I C HS U P F L I E S T H E V E C T O hF U N C T I O N F BY L O A D I h i , YL;bT( I 1 WITH F( 11.
L
C E. N E X D
TETERMINE ( O R G V L S S ) W H t T H E R O R N O T H PE h O O L E MI S T I F F .
C STIFFNESS OCCURS \fH?FI JACLitjlANrHT:
MATR1%DF/CY HAS At< EIGENVALIJE
C WH?SC R E A PL A R T1 5 N E G A l l V C A N LDA H G E I N HAGhilTUDt, COMPARED TO THE
C R L C I P R O C A L OF T H E 1 S P A N 3 k 1 N . I E R E S T . I F T H t F R O G L E M IS N U h S T ! F F ,
C. U.SE A M E T H OFDL A G H F = 10. I F I T IS S T I F FT ,H E RAERFEO l JSRT A N D A R D
<. C H O I C E S FOR M FA, N LDS O f I RE E O U I R t TSH JEA C O B I A MN A T R I , 1 N S U M E F0Q.M.
C T H I MS A T R I IXRS E G A R D E LE) I T H E ARFSU L(L3 F 2.1 OR 2 2 1 ,
C OR B A N D E D ( M F 24 OR 2 5 1 . ITNt iBEA N D ECDA S EL ,S O DREE Q U I R E S TWO
C H A L F - B A N D W I D T PHA R A M E T E RYSALN M D UT.t i E SAER ER, E S P E C T I V E L YT,H E
C U I D T t l S OF T H LE O W E R ANDllPPER PARTO S TF H B
E A N DE, X C L U D I N G THE MAIY
C D I A G O N A LT. H U TS H BE A N DC O N S I S T O
S TF H LE O C A T I O N S ( I, J ) W I T H
C 1 - M. L E . J . L EI .+ M UAv N TD H FE U L BL A N D W I D T IHM
S L+MU+l.
C
r. C . I T t l PE R O R L E M I S S T I F F Y1 O U A R E E N C O U R A G E TD O S U P P L TY H JEA C O B I A N
C D 1 R E C T l . fYM F

C I F YC,U ARS EUPPLYING

= 2 1 O R 2 4 ) ~B U T I F T H I SI SN O TF E A S I B L E L, S D D EW I L L
C C O M P U T E I TI N T E R N A L L YB YD FI F E R E N C O i UOTE
T H JE A C O B I A NP, R O V I D E
I N T S( M F - 2 2 OR 2 5 1 .
b S U B R O U I I N E OF T H E F O R M . .
(: S U D R O ~Y Ift TJNTA
IEINCO~ t luLe M U ,N RPODWt P D I
C D I M E N S I O NY ( N E O I 9 PD(NROWPDtNEO1
C W H I C H S U P P L I E SD F / D YB YL O A D I N GP D A!; F O L L O W S . .
C F O R A F U JL AL C O B I A( MN F 211. L E APDD ( I , W J II TOHF ( l I / O Y ( J I ,
C TME P A R T I AD L E R I V A T I V EO F F I I I W I T RH E S P E CTTO Y(JI. ( I G N O R TE H E
C ni A N M DAU R G U M E N T IStT4 H I C
SASE.)
C F O R A B A N D Ed DA C O O I A( M NF = 2 4 1 , L O APDD ( I - J + M U + l , W J !I T H
C D F (I I / D Y I J l , 1 . EL. O A DT H EO I A G O N A L I N E SO FD F / D YI N T OT H E ROWS OF
C PO FROri THE T ODPO W N .
C IN E I T H E RC A S EO. N L YN G N Z E R U ; L E # ~ N T SN E E D 5E L O A D E D .
C

182
. . . . .. ... . . .. .
 C 0. W R I T E A M A I NP R O G R A MW H I C HC A L L S U B R C U T I N EL S O D EO N C E FOR
C EACH P O I N AT W
T HICH ANSWERA SRD E E S I R E DT. H I S H O U L D
ALSO PROVIDE
C FOR P O S S I B L EU S EO FL O G I C A L U N I T 3 F O RO U T P U TO FE R R O RM E S S A G E S
C BLYS O O EO .N T H EF I R S TC A L LT O L S O D ES, U P P L AY R G U M E N T ASFS O L L O W S . .
C F N A M E OF S U B R O U T I N FE D i 4 R I G H T - H A N DS I D EV E C T O R F.
C
C
C
NE0
Y
-I
T H I SN A M EM U S B
NUMBEO RF
T CD E C L A R E DE X T E R N A L
F I R S T OTDER ODE-S.
A R R A Y OF I N I T I A LV A L U E S O, FL E N G T HN E P .
I N CALLING PROGRAM.

C T I THE INITIAV L A L U EO FT H EI N D E P E N D E N TV A R I A B L E .
C
C
C
TOUT
ITDL
RTOL
-= F I R S TP O I N TW H E R EO U T P U TI SD E S I R E D( . N ET. I .
1 O R 2 A C C O R D I N GA SA T O L( B E L O W I) S
= R E L A T I V ET O L E R A N C EP A R A M E T E R( S C A L 4 . 2 ) .
A SCALAR OR ARRAY.

C ATDL = A B S O L U T ET O L E R A N C EP A R A M E T E R( S C A L A R OR A R R A Y I .
C T H EL O C A EL R R O R I N Y I I I WILL B EC O N T R O L L E D SO A ST OB E
C R O U G H L LY E S TS H A R NTOL*AeS(Y( I I I + ATOL I F I T O L * 1,
c OR RTOL*ABS(Y(Ill + ATOL( I t IF ITOL 2.
C ITASK = 1 F O RN O R M A LC O M P U T A T I O NO FO U T P U T VALLIES OF Y AT T = T O U T .
C I S T A T E = I N T E G E RF L A G( I N P U TA N 0O U T P U T I . S E TI S T A T E 8 1.
c I ~ P T 1 0 T OI N D I C A T EN OO P T I O N A LI N P U T S USED.
C RWORK * R E AW L ORA KRRAY OF L E N G T HA TL E A S T . .
C MF 20 F O+R 16*NEO 10,
C 2 2 + 9 + N E O + YE0**2 MFFO R 2 1 OR 2 2 9
C 22 + 1 0 * N E O + (2*ML + MUI*NEO FOR MF = 2 4 9 R 2 5 .
C LRW = D E C L A R E DL E N G T H O F &WORK ( I t 4 U S E R - SD I M E N S I O N I .
C IWORK = I N T E G E RW O R KA R R A YO LF E N G T HA LT . E A S T . .
C 20 F O R P.F 10,
C 2 0 + N EF0OMRF 2 1 , 2 2 , 24, :I.? 25.,
i I FM F = 2 4 O R 2 5 , I N P U T I N I W O R K ( I I . i W O R K ( 2Tl H EL L J k E i ?
C ANU DPPEH R A L F - , B A N D W I O T HMS L,MU.
c LIW = D E C L A P . E LDE N G T O HF I W O R K ( I N U S E R - SD I M E N S I O N ) .
C JAC = NAMO E SF U B R O U T I N FE O R JACOBIAN MATRIX L'lF = 2 1 r3R 2 4 1 .
c I FU S E DT, H I SN A H EM U S T OE D E C L A R E D E X T E R N A L I N C A L L l t f G
C PROGRAM. I i N OUTS E DP ,A S S P D U M MNYA K E .
c YF M E T H OFDL A G S .T A I ~ O A RVOA L U EASR E . .
C 10 F O RN O N S T I F (FA D A M SMI E T H O DN, OJ A C O B I A NU S E D .
c 2 1 F O RS T I F (FB D FY) E T H O DUt S E R - S U P P L I E DF I J L JL A C O B I A N .
C 2 2 F O RS T I F M F E T H O DI ,N T E R N A L L G Y ENERATED FULL J A C O B I A N .
C 2 4F O RS T I F FM E T H O D Ur S E R - S U P P L I E D RPNZt3 JACOBIAN.
C 2 5 F O RS T I F M F E T H O DI ,N T E R N A L L G Y ENE,?ATEJ JL:iCC3 J C C O B I A N .
C
E.C T HOE U T P UFTR O TMH E F I R S T C A L L ( O H A N CY A L L ) IS..
Y C
T C
C ISTATE
-
= A R RCOAOFY M P U TVEA0L U E S
C O R R E S P O N D I NV G
2
A LO IUNFD E P E N D E V
O F Y (VT EJ C T O R .
N AT R I A B (LNEO R M A L TL O
I F L S O O E M A 5 S U C C E S S F UNi rL G A T I V E
YUT).
U7tiEKW:SE.
C -1 M E AENXSC E S S WORK DUrJF: TOHCNIA(SPL LE R H AWP RS OMN FGI .
C - 2 M EEAXNCSAECSCS U RRA ECOY U E S(TTEOOL E R A N C E S TOO S M A L L ) .
C - 3 M E IALNLSE IGNADPLEU T E C (TPSEREOIEN M T EE DS S A G E ) .
r
b -4 W E AR NE SP E A TE ER DRT OEF RAS ITL U R( CE HS IEANCLPLKU T S I .
C - 5 M E AA ENPSE A CT 0E NOV E R t ; E FNACIEL U(KPEESR HJBAAAPCDSO B I A N
C S U P P L I E D OR W RM COH
FNOOGFI C E OR T O L E R A N C E S I .
i - 6 M E AE N R SRWOERI G
RHE TC AZ MEDREUORPI NR GO B L( ES YO.L U T I O N
C C C M P O N E N T I V A N AI STAHdNE LDD v OR A T O L ( 1 I 0.1
C
C FT. OC O N T I N U ET H EI N T E G R A T I O NA F T E R A S U C C E S S F U RL E T U R NS, I M P L Y
C R E S E T O U AT N C
D A L LL S O D AE G A I NN. O T H E P
R4 R A M E T E R S NEED BE R E S E T .

i83/184
 REFERENCES

1. D. A . B i t t k e r s n d V . J . S c u l li n ," G e n e r a lC h e m i c a lK i n e t i c sC o m p u t e r
Program f o r S t a t i c o r F l o w R e x t o r s , With A p p l i c a t i o nt oC o m b u s t i o na n d
Shock-Tube K i n e t i c s ,'INASA TN D-6586,January1972.

2. R. P . D i c k i n s o na n d R. J . G e l i n n s " S E T K I N : A C h e m i c aKl i n e t i c s
P r e p r o c e s s o r Code ,I1 ______._
NumericalMethodsforDifferentialSys terns, e d i t e d
byL.Lapidusand W. E . S c h e s s e r m c a d e m i c P-ress, Inc.,NewErk, 1976).

3. S. Gordonand E. J . M c B r i d e" C o m p u t e rP r o g r a mf o rC a l c u la t i o n of
ComplexChemical E q u i l i b r i u mC o m p o s i t i o n s ,R o c k e tP e r f o r n a n c e ,i n c i d e n t
andReflectedShocksandChapman-JauguetDetonations," NASA S P - 2 7 3 , 1971.

4. R . P . Dick.insonand R . P . G e l i n a s" S e n s i t i v i 7 , yA n a l y s i so fO r d i n a r y
D i f f e r e n t i a lE q u a t i o n Systems - A D i r e c tM e t h o d , " ___-
J . Comp. Phys.21,-
123-193(1976).

5. E. P . Doughert.y, J . T. Hwang, and H. K a b i t z" F u r t h e rD e v e i o p m e n ta n d

A p p l i c a t i o n so ft h eG r e e n ' sF u n c t i o nM e t h o do fS e n s i t i v i t yA n a l y s i si n
Chemical Kinetics," - J . Chem. Phys. -- - 71, 1794-1808 (1979).

6. AC.. tiindrndrsh, "LSODE: L i v e n n o r eS o l v e r for. O r d i n a r yD i f f e r e n t i a l

Equations L a w r e n c eL i v e r m o r eL a b o r a t o r y ,r e p o r t
,'I i n p r e p a r a t i o n ,c o d e
re1easedunderTransactior So. 3342 f o r u n l m i itespirelea.se ( 1 9 8 0 ) .

185/186
 A P P E N D IAXS.T O R A GAEL L O C A T I O N I N THE WORK ARRAYS

THE W O R KA R R A Y SC O N T A I NA L TL H EP E R T I N E N ITN F O R M A T I O N
A B O U TT H SE P E C I E AS N D THE R E A C T I O M N E C H A R I S MT. H E AY L S O
C O N T A I N S O M E W 3 K K S P A C EW H I C H IS N E E D E DB YV A R I O U S
R O U T I N E S F O R I N T E R N AM L A N I P U L A T I O N SI .F A USER HISHES
T OM O O I F ' I A C H E H K I NS U B R O U T I N E OR T OW R I T E NEW
R O U T I N E S , HE W I LPL R O B A B L W Y A N TT O
U S TE H E WORK A R R A Y S
D I R E C T L YT .HSET A R T I NAGD D R E S S E S FOR J N F O R t 4 A T l O N
S T O R E D I N T HW E O R AK R R A Y S A R E F O U N D 1 F I T H EL A B E L E D COYMON
B L O C KC, O H M O N / C K S T R T / , A N D A R E X P L A I N E BD E L O W .

C O M h O N/ C U S T R T /N M M t N K K e N I I,NMAXS~,NMAXTB~NLENEL,~LNSYM,~ThC~,
1 NCPl*NCPZ,NCPZTZ? IMH, IKHv I N C , I P H , I C H , INUt I N K ,
2 INS,ITB,!R~~INN~INT, NAU,NWT,NWL,NTL,NTH,NTM,
3 N A A e N A I rNRAtNRB,KREtHRUtNRC,NPA,NKltNK2,NK3,NK~

INDEXCONSTANT 5.

NMH
NKK
-- N U M BEOELFRE M E N T S
N U M SBOPEFER C I E S
NII - N U M B E R OF R E A C T I O N S
NMAXSP - MAXIMUM NUHDEO R SF P E C I E S I N A NO Y NRE E A C T I O NU. N L E S S
C H A N G E IDTN H IEN T E R P R E T E N RMAXSP-6.
NMAXTB - M A X I M U M N U M D E R O f E N H A N C E D TH!RD B O D YE F F I C I E N C IES
A L L W E 0 I N A NOYNREE A C T I O NU.N L E SCSH A N G E 0 I N THE
INTERPRETEN RMAXTB-6.
NLENEL - N U M B E R O F A 1 HOLLERITH S Y M B O L S I N t t i t E L E H E NNT A M E S .
U N L E S SC H A N G E DI NT H EI N T E R P R E Y E R NLENEL=Z.
NLNSYM - N U M B E RO FA 1t i O L L E R I T HS Y M B O L S I N T E H S P E C I E SN A M E S .
UNLESC SHANGED I N THE I N T E R P R E T E RN L N S Y H r l O .
NTHCF - NUMBER O PF C L Y N O M I A CL O E F F I C I E N T TS O
FITOSC FP/R.
U N L E S TS H TE H E R H O O Y N A M I C DATB AASE IS C H A N G E D , A N D THE
I N T E R P R E T E R I S CHANGEN DTCHF=5.
- NTHCF + 1

--
NCPl
NCPZ NTHCF + 2
NCP2T2 Z * ( F i C P Z TI .O T ANL U H O E R O F T H E R M O D Y N A M I FC I T
C O E F F I C I E N T S F'OR B O T H T E M P E R A T U RREA W G E U S .N L E S S
CHANGEDNCPZTZ ~ 1 4 .

STARTING
ADDRESSES
FOR ThE INTEGEW
R O R SK P A C E , IWORK.

IMH - I W O R ~ ~ I H H + ~ M - 1 l * N L E N E L + L - l IlTSHLET AHH1 O L L E R I T H

C H A R A C T E R FOR T H EM T HE L E M E N T
IKH - IWORKIIKH+(K-ll*NLNSYM+L-l) IS THE L T H AH1O L L E f i I T H
C H A R A C T E RF O R THE K T HS P E C I E S .
INC - I U O R K ~ I N C + ~ K - l ~ * N H M + H - l l IS T HN EU M B E R OF A T O M S OF
E L E M E N T M I N S P E C I E S K.
IPH - S T A R T I NAGD D R E S S
P H A S EO FE A C HS P E C I E S .
OF T HAER R A Y O F F L A G ISN D I C A T I N TGH E
I W O R K ~ l P t i + K - l I = - Sl P E C I E S K I S SCJCID
* 0 SPECIES K I S GAS
= + I S P E C I E S K IS L I O U I D
 I CH - S T A R T I PA; D D R E SOi FT H EA R R A YO FT H EE L E C T R O N I CC H A R G E
OF E A C HS P E C I E S .
FOR E X A K P L E 9
I W O R K ( I C H + K - 1 1 = - 2M E A N ST H A TS P E C I E S K H A TS W O
EXCESS

INU - ELECTRONS.
S T A R T I N G A D D R F S S OF T H E
S T O I C H I O M E T R I CC O E F F I C I E N T S
MATRIX O YF O N - Z E R O
OF T H ER E A C T I O N S .
I Y O R K ( I N U + (; - l l * N M A X S P + L - l ) is
T H EL T HS T O I C H I O M E T R I CC O E F F I C I E N T F
Ii R E A C T I O N
I. T HSEP E C I ENSU M B E R S OF T H E S CE O E F I C I E h T S

INK - ARE STORED BEGINNING A ITN K .

S T A R T I N GA D D R E S SO FT H EM A T R I X
N U M B E R SO FT H EN O N - Z E R rS) T O I C H I O M E T R I C
OF S P E C I E S

C O E F F I C I E N T SO FT H ER E A C T I O N S .
I W O R K ( I H K + i I - 1 ) + N N A X S P + L - l ~ I ST H E
S P E C I E SN U M 8 E R OF T H EL T HN O N - Z E R O
S T O I C H I O M E T R I CC O E F F I C I E N TI NR E A C T I O N 1.
INS - IHORK(INS+I-lI IS T H ES U V K A T I O NO F
5 T O I C H I 3 M E T R I CC O E F F I C I E N T SI NR E A C T I O N I.
( S E E S F O RE X A M P L EE, O I I I . 5 . 7 1 1 -
IT8 - STARTING ADDRESS OAFNARRAY OFLAGS
C 3 N C E R N I N GT H I R D8 0 D I E SI NT H ER E A C T I O N S
I Y O R K ( I T B + I - 1 ~ * - 1R E A C T I O N I D O ENSO T
C O N T A I N M AS A T H I R G BODY
= 0 REACT!ON I C O N T A I N S N AS A T H I R O
B O D YB U TN OE N b ! A N C E GT H I R D
B O D YE F F I C I E N C I E SA R EG I V E N
= N R E A C T I O N I C O N T A I t 4 S N AS A T H I R D
B O D YA N D N E N H A N C E DT H I R D BODY
E F F I C I E N C I E SA R EG I V E N
IRV - S T A R T I N GA D D R E S SO F L A G SC C N C E R N I N GT H E
R E V E R S I B I C I T YO FI H ER L A C T I O N S .
I W O R K ~ I R V + I - l ~ = + NR E A C T I C N 1 I SR E V E R S I B L A N D
C O N T A I N S N N G N - Z E R OS T O I C H I O H E ~ R I C
COEFFICIENTS.
a - NR t 4 C T: E N I IS I H R E V E G S I B L EA N D
C O N 7 C l P 5 N t J O N - Z E R OS T ~ l C H I O M E T G I C
COEFFIC ISNTS.
INN - IUORKlINN+l-l) 1 5 T NH LE: ? 4 3 E R OF R E A C T A h T S P ! ! C I F S I N
R E A C T I O N I I 1 . E - * L J l J H B E R O FN E G A T I V E
S T O I C H I O M E T R I CC O E fF I C I Z N T S I .
1NT - S T A R T I NAGD D R E S S GF l H M A T R I X O F S P E C I E S
N U M B E R SC O R R E S P O N D I N GT O THE E N H A N C E D T H I R D
8 O O YE F F I C I E N C YF A C T O R 5 \4H!CI( A Q E S T O R E D
A T WORK ( N A I I .
IWORKlI)riTtlI-1ILhP.XTCL-.~) : S T H
S P E C I E SN U M B E R OF T H EL T HE N H A V C E DT H I R D
B D D YE F F I C I E N C YF A C T O R .

S T A R T I N GA D D R E S S E S F O R T H E P.EAL d O R K S P A C E S WORK.

NAW
rJWT
-- WORK(NAW5.M-1)
WOHK(NWT+X-11
I S TkiA ETOMIC W E I G HO
T EF L E M E N T
IS T H EH O L E C U L A RU E I G MO FS P E C I E S
H
K
NUL - S T A R T I N GA D D R E S S O F THE W A V E L E N G T IHN F O R I A T I O N
FOR T HR EEACTIONS.
#ORK(l4WL+I-ll = 0 . R E A C T 1 0 1 4 i D G E S NOT C O N T A I NA NH V
= - AR. E A C T I O N I C O N T A I N SR A D I A T I O N
OF W 4 V E L E N G T H A AS A R E A C T A N T .
=+A. R E A C T I O N I C U N T A I N SR A D I A T I O NO F
WAVELEIiGTti A A S A PRODUCT.
I F A l l . 0 N OW A V E L E N G T HI N F O H K A T I O N WAS GlVEN.
NT L - UORK(NTL+K-l! IS T H LEO W E TRE M P E R A T U R E
TO S P E C I E SK .
NTH - B J U N DF O T. H ET H E R M O U Y N A M I CF I T S
YORK(NTH*K-l) I S T H E U P P E TR E M P E R A T U R E
B O U N D FOR T H E R M O O Y N A M I CF I T ST OS P E C I E SK .
N T4
I - WCRK(NTH+K-l) I S T H CE O M M O TNE M P E R A T U R FEO R
T H ET H E R M O D Y N A M I CF I T S T O S P E C ! EKS.
NAA - S T A R T I N GA D D R E S S FOR T H E
THREE D E M E N S I O N AALR R A Y
O F C O E F F I C I E N TF O RT H EF I T ST O THE T H E R M O D Y N A M I C
PROPERTIESvA(NvL,W.I
b~~P!vLtKI~WC;RK~NAA~~L~ll*NCP2t~Y~l1*NCP2T2*N~l!
WHERE
F O R N = l t N T H C FA ( N v L v K 1 R E P R E S E N TT H EP O L Y N O M I A L
C O E F F I C I E N T S I N T H EF I T ST OC P / R FOR S P E C I E 5K .
A ( N C P X v L , K I = F O R ~ A T I C M E N T H A L P Y FOR S P E C I E S K
AINCP;,LvKI~FORMATION ENTROPY FOR S P E C I E S K
L = 1 IS FOR THE LOW T E M P E R A T U RREANGE.
C = 2 IS F O R THE H I G H T E H P E R A T U R RE A N G E .
NA 1 - S T A A T I N GA D D R E S S
T H I R BD O D EY F F I C E I E H C Y
OF T H EM A T R I X
Fb.CTORS.
OF E N H A N C E D
T HCEO R R E S P O N D I N G
S P E C I E SN U M B E R SA R ES T O R E DA TI W O R K ( 1 N T ) .
W C R K ( N A I + (I - l I * N M A X T B + L - l I I S T H EE N H A N C E L ?
E F F I C I E N C YF A C T O R FOR T H EL T HE N H A N C E DE F F I C I E N C Y
F A C T O R IN R E A C T I O N 1.
hRA - W O R K ( N R A t 1 - 1 I1ST H EA R A H E N I U SP R E - E X P O N E N T I A L
F 4 C T O R I N T H ER A T EC J N S T A N T OF R E A C T I O N 1 .
NR 0 - W O R K ( N H B * I - l I IS T H EA R R H E N I U ST E M P E R A T U R E
E X P 2 N E N T I N THE R A TC EOP:STANT 0;:R E A C T I O N I .
NRE - WORKtNREtI-1) IS T H AE C T I V A T I O NE N E R G OY RF E A C T I O N 1.
NKU - k d R K ( N R U l 1 ST H EU N Z V E R S A LG A SC O N S T A N T .
NRC - W G R K ( N R C 1 I ST H EU N I V E R S A LG A SC O N S T A N T IN UNITS
C O N S I S T E N TW I T HT H EI N P U TV A L U E SF O RT H E
A C T I V A Y I O NE N E R G I E S .
NPA - W O R K ( E i P A 1 IS T H VE . \ L U E OF T H PE R E S S U R E OF O N E
ATMOSPHEKE.
N K l e N K P S- T A R T I N GA D I H E S S E SO F4 R R A Y S OF I N T E R N A L W O R K
NNKS 3KPv4A C E O F L E N GNTKHK .

189/190
 A P P E N D I X B. A T H E R t N D Y N A M I C DAT.4 BASE FOR SOME T Y P I C A L COMBUSTION
PROBLEMS

The d a t a b a s e l i s t e d h e r e i s o n e t h a t we f i n d t o b eu s e f u lf o rc e r t a i n
c o m b u s t i o np r o b l e m s .T h i sd a t ab a s e i s a s u b s e t o f t h eo n eg i v e ni nt h e NASA
E q u i l i b r i uamnt hdcea r dwse rt ae k edni r e c tfl ryotm
h ca ot d e .

. .
A l t : . ~ , ; ~ hi t . ' . s p ~ r s l b l et o u s ea r b i t r a r i l y 1ar;e d a t ba a s et ,h e
e x e c u t i o nt i m ei . c q u i r e db yt h e INTERPRETER i n c r e a s c sw i t ht h el e n ( j t h o f the
d a t ab a s e T
. herzfore, i t wil: b et ot h eu s e r sa d v a n t a g et oc r e a t e a d a t ab a s e
w h i c hi n c l u d e so n l ys p e c i e sw h i c ha r el i k e i yt oa p p e a ri nh i sc l a s s o f p r o b l ems.

THERM0
3 0 0 . 010000 0 . 050000 0 . 0 0 0
AR L 5/66Ail 100 0 0 0 0 0 0 OG 350000.00.0000 0 1.
0 . 2 5 0 0 0 0 0 0 E 01 0 . 0. 0. 0. 2
- 0 . 7 4 5 3 7 5 0 2 60 3Q . 4 3 6 6 0 0 0 6 E0 10 . 2 5 0 0 0 0 0 0 E0 1 0. 0. 3
0. 0. - 30.37 4 5 3 7 4 9 8 E 0.43669006E 0 1 4
AR + L12/66AR 1E -100 0 0 0 OG 300.00G 5000.000 1
0 . 2 8 4 2 0 6 7 2 E 01-0.87648603i-04-0.26463209E-07 0.1224031!F-l0-0.11885139E-14 2
0 . 1 8 2 7 2 5 6 3 E 06 0 . 3 6 7 2 0 2 0 1 E 01 0 . 2 4 8 5 7 0 0 1 E0 1 - 0 . 5 5 6 8 2 6 6 G E - ' 2 30 . 3 3 1 9 4 8 4 9 E - 0 5 3
-0.39236795E-08 0 . 1 4 1 4 3 2 7 9 E - 1 1 0 . 1 8 2 4 0 2 1 C E 0 6 0 . 5 8 8 8 0 1 5 4 E 01 4
C(S) J 3 / h1l 0 C 00 00 OS 300.000 5000.000 1
0 . 1 3 6 C 4 9 4 2 E 01 0 . 1 9 1 0 2 2 3 7 E - 0 2 - 0 ~ 8 4 3 4 0 3 R 9 E ~ 0 ~~16440707E-09-0~11672670E~~3 2
- 0 . 6 5 7 1 3 8 7 0 E0 3 - 0 . 8 0 0 7 0 2 0 7 E0 1 - 0 . 4 4 7 7 8 0 5 3 E 0 0 0.53691002E-02-0.3977557lE-06 3
-0.40459298E-08 0.21134939E-11-0.942806D8E 002. 1 6 8 4 0 7 9 10E 21. 4
C J 3/61C 100 0 0 0 0 0 0 SG 3 00.000 5 0 0 0 .OOO 1
0.25810663E 01-0.14696202E-03 0.74388084E-37-0.79481079E-11 0.58900977E-15 2
0 . 8 5 2 1 6 2 9 4 E 0 50 . 4 3 1 2 8 8 7 9 E 01 0 . 2 5 3 2 8 7 0 5 EC 1 - 0 . 1 5 8 8 7 6 4 1 E - 0 3 0.30682082E-06 3
- 0 . 2 6 7 7 0 0 6 4 E - 0 90 . 8 7 4 A 8 8 2 7 E - 1 30 . 8 5 2 4 0 4 2 2 E0 50 . 4 6 0 6 2 3 7 4 E 01 4
C+ L12/66C 1 E -100 0 0 0 OG 5300000..300000 1
0.25118274E 01-0.17354784E-04 0 . 9 5 0 4 2 6 7 ~ E - 0 8 - 0 . 2 2 1 8 8 5 1 8 - ~ 1 0.18621892E-15 2
0 . 2 1 6 6 7 7 2 1 E 06 0 . 4 2 8 6 1 2 9 8 E 01 0 . 2 5 9 5 3 8 4 0 E 01-0.40686645E-03 0.68923669E-06 3
-0.52664878E-09 0 . 1 5 0 8 3 3 7 7 E - 1 2 0 . 2 1 6 6 6 2 8 1 E 0 6 0 . 3 8 9 5 7 2 9 8 E 01 ?'

c- J 9/65C 1E 100 000 OG 3 0 0 5. 000000 . 0 0 0 1

0-24470591E C l 0.11286428E-03-0.78591462E-07 0.19778614E-10-0.11105555E-14 2
0 . 6 9 9 7 2 9 6 9 E 0 5 0 . 4 2 3 5 6 9 9 2 6 0 1 0 . 2 4 9 2 5 6 4 0 6 01 0 . 5 3 , ' 7 0 6 8 E - 0 4 - 0 . 1 3 3 0 7 F 9 4 E - 0 6 3
0.139513'73E-09-0.52150992E-13 0 . 6 9 9 5 5 7 5 7 E0 5 0 . 3 9 8 1 1 6 5 7 E 01 4
CH J12/67C 1H 10 00 OG 5 030000. .000000 1
0 . 2 2 6 7 3 1 1 6 E0 1 0~22043000E-02-0~62250191E~06 0.69689940E-10-0.21274952E-14 2
0 . 7 0 8 3 6 0 3 7 E0 50 . 8 7 8 8 9 3 5 2 E0 1 0.35632752E 01-0.20031372E-!l3-0.40~298' '.;-06 3
0.18226922E-08-0.84768311E-12 0 . 7 3 4 0 5 5 0 6 E 0 50 . 1 7 6 2 8 0 2 3 E 01 4
CH+ J12/71C 1H 1 E -1 OG 5 030000. .000000 1
0.27466401E+01 0.15496991E-02-0.5285b324E-06 0.86132075E-10-Om5090977SE-14 2
0 . 1 9 4 8 3 6 7 2 + 0 60 - 4 6 9 9 4 0 3 5 E + 0 1 0~3560~593E*01-0~22478101E--03-0~26341623f-~63
0.16716214E-08-0.89478626E-12 0 . 1 9 4 6 0 3 6 3 C + 0 60 . 4 1 5 7 0 2 1 3 E + 0 0 4
CHZ J12/72C 1H 2 0 OG 300.000 5000.030 1
0 . 2 7 5 2 5 4 7 9 + 0 1 0 ~ 3 9 7 8 2 0 4 7 E - 0 2 - 0 ~ 1 4 9 2 1 7 3 1 E ~ 0 0.25954899E-09-0.17120673E-13
5 2
0.45547755E+05 0 . 6 6 5 3 4 7 9 9 + 0 10 . 3 5 8 8 3 3 4 7 + 0 1 0.21724137E-02-0.13323408E-05 5
3.19469445E-03-0.89431394E-12 0*45315188E+05 0.22627869E+01 4

191
 cH20 J ;/61c 1n 20 10 OG 3oo.000 5ooo.000 1
0.2R364249E 0 1 0.68605298E-02-0.26882647E-05 0.4 7 9 7 1 2 5 8 E - 0 9 - 0 . 3 2 2 L E s O 6 E - l ~ 2
- C - l 5 2 3 6 0 3 1 E 0 50 . 7 8 5 3 1 1 6 9 E0 13 . 3 7 9 6 3 7 8 3 E0 1 - 0 . 2 5 7 0 1 7 8 5 E - 0 2O a 1 8 5 4 8 8 1 5 E - 0 4 3
-0.17869277E-07 0.55504451E-11-0.15088947E 0 50 . 4 7 5 4 8 1 6 3 E0 1 4
C H3 J 63/016 H9C 00 OC 300.000 5000.000 1
0 . 2 8 4 0 0 3 2 7 E 0 1 0 * 6 0 8 6 9 ~ 1 8 6 E - 0 2 - 0 . 2 1 7 4 0 3 3 8 E - 0 5 0.36042576E-09-0.22725300E-13 2
0 . 1 6 4 4 9 6 1 3 E 3 5 0 . 5 5 0 5 6 T 5 1 E0 10 . 3 4 6 6 6 3 5 0 E 01 0 . 3 8 3 0 1 8 4 5 E - 0 2 0.13116802E-05 3
- 0 . 1 8 8 ~ 2 3 & ~ - 0 8 0 . 6 6 a 0 3 1 ~ Z E - 1 20 . 1 6 3 1 3 1 0 4 ~ :,5 0 . 2 4 1 7 2 1 9 2 ~ 01 4
c H4 J 3/61C 1W- 4 5 0 0 0 0 il3 300.300
5000.000 1
0 . 1 5 0 2 i 0 7 2 E0 1 0.10416798E-01-0.39181522E-05 0.67777899E-O9-0.44283706E-~> d

-0.99787078E 0 4 0 . 1 0 7 0 7 1 4 3 E0 20 . 3 8 2 6 1 9 3 2 E0 1 - 0 . 3 9 7 9 4 5 8 1 E - 0 20 . 2 4 5 5 8 3 4 C E - 0 4 3
-0.22732926E-07 0.69626957E-ll-O.lC14495OE 050.86690073E 00 1
CN 10 J1 N6 / 6 7 C 00 OG 300.000 5000.000 1
0 . 3 6 0 3 6 2 8 5 E 01 0 . 3 3 6 4 4 3 9 0 E - 0 3 0 ~ 1 0 0 2 8 9 ~ 3 E ~ 0 6 ~ ~ ~ 1 6 3 1 8 1 6 6 E ~ l O ~ O ~ 3 6 2 8 627 2 2 E ~ l 5
0 . 5 1 1 5 9 8 3 3 E0 50 . 3 5 4 5 4 5 0 5 E0 10 . 3 7 3 8 6 3 0 7 E5 1 - 0 . 1 9 2 3 9 2 2 4 E - 0 20 . 4 7 0 5 5 1 8 9 E - 0 5 3
-0.31113000E-08 0.61675318E-12 0 . 5 1 2 7 0 ? 2 7 i 05 0 . 3 4 4 9 0 2 1 8 E 01 4
CN+ J 112N
/70C 1 E -10 OG 3DC.030 5000.000 1
0 . 3 6 5 2 2 9 1 9 E + 0 1 0.81427579E-03-0.20853348E-06 0 . 2 9 i ) ' ~ ~ . ' . 4 0 4 E - 1 0 ~ ~ 0 . 1 7 8 6 5 0 9 4 1 . ~ 1 42
0 . 2 1 5 6 0 1 0 2 E + 0 60 . 4 3 9 ? . 5 9 1 0 E + 0 1 0.361750186+01-0.20179550E-02 0.79359655E-05 3
-0.77300616E-08 0 . 2 4 7 9 8 4 7 7 E - 1 10 . 2 1 5 7 8 1 3 4 E + 0 6 0.5357F>i7E+01 4
CN- J12/70C 1N 1E 10 OG 300.000 5000.000 1
0.23471725E+Ol 0.14988427E-02-0.57579547E-Ob 0.10177789E-09-0.67478503E-14 2
0 . 6 3 6 4 4 3 3 8 E + 0 40 . 6 3 7 4 3 9 5 2 E + 0 10 . 3 7 0 3 4 3 1 ~ E * 0 1 - 0 . 1 4 8 3 6 4 2 6 E - 0 20 . 3 1 8 6 4 7 0 1 E . - 0 5 3
-0.14831305E-08 0.48121663E-13 0.62335826E+W 0.27722843E+01 4
CNN J 6/66C 1N 200 OGO OG 300.000 5000.000 1
0 . 4 8 2 0 9 0 7 7 E0 1 0.24790014E-02-0.94644109E-06 0.16548764E-C9-0.10899129E-13 2
0 . 6 8 6 8 5 9 4 6 E0 5 - 0 . 4 8 4 8 4 0 3 9 E 0 0 0 . 3 5 0 7 7 7 7 9 E0 1 0.72023958E-02-0.75574589E-05 3
0.42979217E-08-0.94257935E-12 0 . 6 8 9 9 4 2 8 1 E0 5 0 . 6 0 2 3 4 9 6 4 E0 1 4
CN 2 2 0 J I1N2 / 7 0 C 00 OG 300.COO 5000.000 1
0.55626268+01 0.20860606E-02-0.88123724-06 3.16505783E-09-0.1136669YE~13 2
0.54897907E+05-0.55969355E+Ol 0.325240036+@1 0.70013737E-02-0.22653599E-05 3
- 0 . 2 8 9 3 9 8 0 8 E - O R0 . 1 8 2 7 0 0 7 7 E - 1 10 . 5 5 6 0 9 0 8 5 E + 0 50 . 6 6 9 6 6 7 7 8 E + O l 4
co J 9/65C 10 1 0 0 000 OG 300.000 5800.000 1
0 . 2 9 8 4 0 6 9 6 E0 10 . 1 4 8 9 :3 9 O E - 0 2 - d . 5 7 8 9 9 6 8 4 E - 0 6 0.103Ci577E-09-?.6935355OE-14 2
-0.14245228E 05
0.63459lShE 010.371b0928E 01-0.1619CJ64E-02 0.36923594E-05 3
-0.20319674E-08 0 . 2 3 9 5 3 3 - ~ E - 1 2 - 0 . 1 4 3 5 6 3 1 ~ ~0 50 . 2 9 5 5 5 3 4 1 t 0i 4
cor, J 3/61C 10 1s 1 0 0 OG 300.000 5000.000 1
0 . 5 2 3 9 2 0 0 0 E 01 0 . 2 4 1 0 0 5 8 4 E - 0 2 - 0 . 9 6 0 6 4 5 2 2 E - 0 6 0.17778347E-09-0.12235704E-l3 Z
-0.18480455E 05-0.30910517E 010.24625321E 01 0.11947992f-01-0.1379437OE-04 3
0.80707736E-08-0.18327653E-11-0.17803987E 05 0 . 1 0 7 9 2 5 5 6 E 02 4
co 2 J 9/65C 10 200 OCO OG 300.000 5000.000 1
0 . 4 4 6 0 8 0 4 1 E 0 1 0.3098171QE-02-0.12392571E-05 0.22741325E-09-0.15525954E-13 2
- 0 . 4 8 9 6 1 4 4 2 E0 5 - 0 . 9 8 6 3 2 9 8 2 E 00 0 . 2 4 0 0 7 7 9 7 E0 1 0.87350957E-02-0.6607087~E-05
0.20021861E-08 0.632;4039-15-0.48377527E 0 50 . 9 5 9 5 1 4 5 7 f0; 1 4
.112/6
c 0h 2C- 10 ZE 1 0 0 OG 300.000 5000.000 1
0.45454640E 01 0.2hOSC~16F-02-0.10Y2~73ZE-05 0.20454421E-09-9.141QGS62E-13 2
-0.54761968E 0 5 0.18317.169F: 01 0. ? 4 7 4 3 7 3 7 0 1 0 . 1 6 9 1 3 8 0 5 E - 002. 7 3 5 3 3 6 0 3 E - 0 5 3
-0.99554255E-qb @ . . Z i 6 8 4 6 7 1 9 E - 1 1 - 0 . 5 4 2 4 ~ 0 4 9 E 05 0 . 8 3 8 3 4 3 2 9 E0 1 4
cs Jl2/62C 1s 1 0 0 000 OG 300..000 5000.000
0 . 3 6 9 4 2 5 3 3 E 01 0 . 8 9 0 8 f ~ 2 7 4 E - 0 3 - 0 . 3 6 5 0 0 0 4 4 - 0 6 0.68778176E-10-0.478lOOOOE-14 1
0 . 2 6 4 5 2 2 1 3 E 0 50 . 3 8 1 7 6 0 8 2 E0 13 . 3 3 0 9 3 0 3 3 E0 1 0 . 2 8 1 6 4 4 3 9 E - 0 40 . 4 4 3 1 7 8 7 4 E - 0 5 3
-0.55253695E-080.20392468E-11,0.26658586E050.b2942707E01 4
cs2 J 6/6lC 1s 20 00 OG 300.000 5000.00C 1
0 . 5 9 8 6 1 7 1 9 E 0 1 0 . 1 6 3 9 4 4 3 ~ E - C 2 - 0 . 6 8 3 8 4 8 4 5 E - ~ b 0 ~ 1 2 8 3 6 ~ 7 0 E ~ 0 9 ~ 0 ~ 8 9 1 6 7 4 4 8 E 2~ 1 4
0 . 1 2 0 4 3 8 5 0 E0 5 - 0 . 6 3 9 9 8 2 2 3 E 0 1 0 . 3 2 1 4 4 2 3 E E 01 0.104'~3846E-01-0.110L?789E-04 3
0.52967662E-08-0.83022695E-12 0 . 1 2 7 4 5 8 7 4 6 05 0 . 7 6 1 8 5 7 6 5 E 01 4
c2 J12/69C 20 00 00 OG 300.000 5000.000 1
0 . 4 0 4 3 5 3 5 Y E 01 0 . 2 0 5 7 3 6 5 4 E - 0 3 0.10907575E-06-0.36427874E-10 0.34127865F14 2
0.99709486E 050.12775158E 0 1 0.74518140E 01-0.10144686E-01 0.8'5879735E-05 3
0~.87321100E-09-0.2442$792E-11 0.989i1989E 05-0.15846678E 02 4
c2- ~ 1 2 1 6 9 ~ ZE 10 00 OG 300.000 5ooo.000 1
0.36926257E 90 1.41576040E-03 0.11654211E-07 0.23755800E-11-0.14585314E-14 2
0 . 5 2 1 1 8 9 5 3 E 0 50 . 2 2 4 7 0 1 7 3 E0 1 0.37342914E 01-0.2'3JC649E-02 0.68417833E-05 3
- 0 . 5 8 1 2 0 8 2 7 e - 0 80 . 1 6 6 0 4 2 9 6 E - 1 10 . 5 2 2 8 1 4 2 7 E0 50 . 2 7 8 6 0 4 2 3 E 01 4
c2n 1 0J0 23n/ 6 7 C 000 OG 300.000 5000 .OOO 1
0 . 4 4 2 0 7 6 5 0 E0 1 0.22119303E-02-0.59294945E-06 0.94195TI5E-10-0.68527594E-14 2
0 . 5 5 6 3 5 4 4 4 E0 5 - 0 . 1 1 5 8 8 0 9 3 E0 10 . 2 6 4 9 9 4 0 0 E0 1 0.84919515E-02-0.98165375E-05 3
0.65373629E-08-0.17356273E-11 0 . 5 6 2 7 5 7 5 1 E0 5 0 , 7 6 8 9 8 6 0 9 6 01 4

I. 92
 C2H2 J 3/61C 2H 2 0 0 000 OG 300.030 5000.000 1
0.45751083E 0 2 0 . 5 1 2 3 9 3 5 a ~ - a 2 - 0 . 1 7 4 5 2 3 5 4 E - @ 5 0.28673065E-09-0.17351426E-13 2
0 . 2 5 6 0 7 4 2 8 E0 5 - 0 . 3 5 7 3 7 9 4 0 E0 10 . 1 4 1 0 2 7 6 8 E 01 0.19057275E-01-0.245OX390E-Cs 3
0 . 1 6 3 9 0 8 7 2 E - 0 7 - 0 . 4 1 3 4 5 4 4 7 E - 1 1 0 . 2 6 1 8 8 2 0 8 E0 5 0.11393827E 02 4
C2 H 4 J 9/65C TH 405 000 OG 300.000 5000.000 1
0 . 3 4 5 5 2 1 5 2 E0 1 0.11491803E-01-0.43651750E-05 0.74155095E-09-0.501232OOE-13 2
0 . 4 4 7 7 3 1 1 9 E0 40 . 2 6 9 8 7 9 5 9 E0 10 . 1 4 2 5 6 8 2 1 E 0 1 0 . 1 1 3 8 3 1 4 0 E - 0 10 . 7 9 8 9 0 0 0 6 E - 0 5 3
- 0 . 1 6 2 5 3 6 7 9 E - 0 70 . 6 7 4 9 1 2 5 6 E - 1 10 . 5 3 3 7 0 7 5 5 E0 40 . 1 4 6 2 1 8 1 9 E0 2 4
C2H6 L 5/72C 2H 6 0 OG 300.000 1500.000 1
0 . 2 1 5 5 5 2 8 1 E + O0l . 1 4 7 7 9 8 6 1 E - 0 1 0.23352804E-05-0.64146428E-08 0.19C36925E-ll 2
- 0 . 1 1 5 2 4 5 1 7 + 0 50 . 1 0 7 7 6 3 1 6 E + 0 20 . 2 1 4 1 5 7 8 8 + 0 10 . 1 0 5 2 9 7 2 0 E - 0 10 . 1 8 7 3 0 2 7 4 E .0 4 3
-0.26691187E-07 0.10049332E-X3-0.11410486Et05 0.11647757E+02 4
CZ N J 3/67C 2N 1 0 0 000 OG 300.000 5000.000 1
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