“Modeling and Simulation of the CSTRCOM-Isothermal

Reactor with Complex Reaction by using Python”

Submitted By Instructor :
Dr. Kundan Lal Shrestha
Subham Poudel
Roll no:28

DEPARTMENT OF CHEMICAL SCIENCE AND ENGINEERING

SCHOOL OF ENGINEERING
KATHMANDU UNIVERSITY
August 12, 2020

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OBJECTIVE:

The objective in this lab is to observe the nature of concentration of reactants and products with
the time. We got to know that the concentration of reactants decreases and products increases
with time, eventually remaining in constant (equilibrium) after a certain time from the result
below.

INTRODUCTION:

There are many reactions being taken place in different industries around the world. For
this reaction to take place, we need a container known as the reactor where we are able to
perform various chemical reactions. There are various types of reactors in the modern world like
Batch reactors, Flow reactors, etc.

There are several types of the stirred reactors used in chemical or biochemical industry.
Continuous Stirred Tank Reactor (CSTR) is advantageous and are commonly used in this model
because of their technological importance. Reaction inside flows continuously and we can
control this reaction by volumetric flow rate of the reactant. The first step is introducing of the
mathematical model which describes relations between state variable in the mathematical way.
This mathematical model comes from material or heat balances inside the set of ordinary
differential equations (ODE). Simulation usually consists of steady-state analysis which observes
behavior of the system in steady state and dynamic analysis which shows dynamic behavior after
the step change of the input quantity.

MODEL DESCRIPTION

Reactor under the consideration is isothermal reactor with complex reaction that can be
described by following reactions. Mathematical description of all variables is very complicated.
Therefore, we must introduce some simplifications before we start to build the mathematical
model of the plant. We have the following assumptions:

1) Reactant inside the tank is perfectly mixed.

2) Volume of the reactant is constant during the reaction.

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The mathematical model of the system is then derived from the material balances inside the
reactor. All three reactions are assumed to follow second order kinetics. Let us observe the
reaction taken place by the following reaction equations:

K1
A+ B

K2
B+X Y

K3
B+Y Z

A X Y Z

FO, CA,O , CB,O

CX,O, CY,O, CZ,O

V F, CA, CB

Now, we take the material balance for each component involved in the reaction that is all the
reactants and products.

We know,

(Rate of accumulation) = (Flow in) - (Flow out) + (Rate of formation)

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1.Component Mass Balance for each component

For component A

dNA / dt = (FoCA0 - FCA) - Vk1CACB

dCA / dt = [(FoCA0 - FCA) / V] - k1CACB

For component B

dNB / dt = (FoCB0 - F CB) –V k1CACB -Vk2CBCX - V k3CBCY

dCB /dt = [(FoCB0 - FCB)/V] - k1CACB - k2CBCX - k3CBCY

For component X

dNX / dt = (FoCX0 - FCX) - Vk1CACB - Vk2CBCX

dCX / dt = [(FoCX0-FCX)/V] - k1CACB - k2CBCX

For component Y

dNY / dt = (FoCY0 - FCY) + V k2CBCX - Vk3CBCY

dCY / dt = [(FoCY0 - FCY)/V] + k2CBCX - k3CBCY

For component Z

dNZ / dt = (FoCZO -FCZ) + Vk3CBCY

dCZ / dt = [(FoCZO - FCZ)/V] + k3CBCY

2. Material Balance in terms of MRT

For component A

dCA /dt = 1/tau (CA0 - CA) - k1CACB

For component B

dCB/dt = 1/tau (CB0 - CB) - k1CACB - k2CBCX - k3CBCY

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For component X

dCX/dt = 1/tau (CX0 - CX) - k1CACB - k2CBCX

For component Y

dCX/dt = 1/tau (CX0 - CX) - k1CACB - k2CBCX

For component Z

dCZ/dt=1/tau (CZO-CZ) + Vk3CBCY

here, 1/tau = F/V

Now,

At Fo = F,

The initial conditions are:

A0 = 0.4 kmol/(m^3)

B0 = 0.6 kmol/(m^3)

X0 = Y0 = Z0 = 0 kmol/(m^3)

k1 = 5*10^ (-4) m^3/kmol.s

k2 = 5*10^ (-2) m^3/kmol.s

k3 = 2*10^ (-2) m^3/kmol.s

tau = V/F = 5000 s

tfin = 25000

Cint = 500

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Now, let us see the different functions done by the codes from python and its methodology and
simultaneously try to understand the codes.
METHODOLOGY
Step: 1
Import integrate to solve the ODE of unsteady state model of CSTR
Step: 2
Input all the given parameters:
A0 = 0.4

B0 = 0.6

X0 = 0.0

Y0 = 0.0

Z0 = 0.0

k1 = 5.E-4

k2 = 5.E-2

k3 = 2.E-2

nint = 500.0

tfin = 25000.0

Tau = 5000.0

Step: 3

Make the function to solve ODES as follows

def dx_dt (x,t = 0):

Step: 4

Return all the array of the ODES model as follows

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Return array ([(A0 – x [0] ) / tau - k1*x [0] * x [1] ,

(B0 - x[1]) / tau - k1*x [0]*x [1] - k2* x[1]* x[2] - k3*x [1]*

(X0 - x[2]) / tau + k1* x[0]* x[1] - k2* x[1]* x[2],

(Y0 - x[3]) / tau + k2* x[1]* x[2] - k3* x[1]* x[3],

(Z0 - x[4]) / tau + k3* x[1]* x[3]

Step: 5

Make the for loop for study of performance of CSTR with change in k1, k2, k3, tau etc as
follows

for tau in range (1000, 11000, 1000) :

Step: 6

Give the range for time as follows:

t = linspace(0.,tfin,nint)

Step: 7

Give initial values for ODES

x0 = ([A0,B0,X0,Y0,Z0])

Step: 8

Use the function to solve ODES and print the result for ODES and take the transpose for
solving of all ODES

x, infodict = integrate.odeint(dx_dt,x0,t,full_output = True)

print (infodict['message'])

CA, CB, CX, CY, CZ = x.T

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Step: 9

Plot the graph using plot command, give title, legend and label the graph and finally run
the program

p.plot(t,CA,label="tau="+str(tau))

p.grid()

p.legend(loc="best")

p.xlabel("time(S)")

p.ylabel("concentration of CA(Kmol/m^3)")

p.title("concentration vs time for different value of tau")

p.savefig("cstrcom,png")

p.show()

SOURCE CODE:

#CSTRCOM1
from numpy import *
import pylab as p
from scipy import integrate
CA0=0.4
CB0=0.6
CX0=0
CY0=0
CZ0=0
k1=5.E-4
k2=5.E-2

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k3=2.E-2
nint=500
n=20
tfin=25000
#tau=5000
def dx_dt(x,t=0):

return array([(CA0-x[0])/tau-k1*x[0]*x[1], (CB0-x[1])/tau-

k1*x[0]*x[1]-k2*x[1]*x[2]-k3*x[1]*x[3], (CX0-
x[2])/tau+k1*x[0]*x[1]-k2*x[1]*x[2], (CY0-
x[3])/tau+k2*x[1]*x[2]-k3*x[1]*x[3], (CZ0-
x[4])/tau+k3*x[1]*x[3]
])
for tau in range(1000,10000,1500):
t=linspace(0,25000,500)
x0=([CA0,CB0,CX0,CY0,CZ0])
x,infodict=integrate.odeint(dx_dt,x0,t,full_output=True)
print(infodict["message"])
CA,CB,CX,CY,CZ=x.T
p.plot(t,CA,label="tau="+str(tau))
p.grid()
p.legend(loc="best")
p.xlabel("time(S)")
p.ylabel("concentration of CA(Kmol/m^3)")
p.title("concentration vs time for different value of tau")
p.savefig("cstrcom,png")
p.show()
#f=p.figure()

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#p.plot(t,CA)
#p.plot(t,CB)
#p.plot(t,CX)
#p.plot(t,CY)
#p.plot(t,CZ)
#CSTRCOM1
from numpy import *
import pylab as p
from scipy import integrate
CA0=0.4
CB0=0.6
CX0=0
CY0=0
CZ0=0
k1=5.E-4
k2=5.E-2
k3=2.E-2
nint=500
n=20
tfin=25000
#tau=5000
def dx_dt(x,t=0):

return array([(CA0-x[0])/tau-k1*x[0]*x[1], (CB0-x[1])/tau-

k1*x[0]*x[1]-k2*x[1]*x[2]-k3*x[1]*x[3], (CX0-
x[2])/tau+k1*x[0]*x[1]-k2*x[1]*x[2], (CY0-
x[3])/tau+k2*x[1]*x[2]-k3*x[1]*x[3], (CZ0-
x[4])/tau+k3*x[1]*x[3]

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 ])
t=linspace(0,25000,500)
x0=([CA0,CB0,CX0,CY0,CZ0])
x,infodict=integrate.odeint(dx_dt,x0,t,full_output=True)

print(infodict["message"])
CA,CB,CX,CY,CZ=x.T
p.plot(t,CA,label="tau="+str(tau))
f=p.figure()
p.plot(t,CA,'r--',label="A")
p.plot(t,CB,'b',label="B")
p.plot(t,CX,'g',label="X")
p.plot(t,CY,'k',label="Y")
p.plot(t,CZ,'y',label="Z")
p.grid()
p.legend(loc="best")
p.xlabel("time(S)")
p.ylabel("concentration(Kmol/m^3)")
p.title("concentration vs time")
p.savefig("cstrcom,png")
p.show()

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Time Graphs:

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RESULT AND DISCCUSSION:

Two basic analysis of CSTR steady state analysis and Dynamic analysis were done. We compare
the steady state value by analytically and numerically which are given following pictures. We
see the performance of CSTR i.e. change in outlet concentration. We see the sensitivity of the
concentration with some parameters. Finally we get the idea of playing with python and
modeling of the CSTR in the isothermal condition with complex reaction.

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 “Modeling and Simulation of VARMOL-Gas-Phase Reaction with Molar
Change”

OBJECTIVE:

The main objective in this lab is to observe the molar concentration of the reactant (A) and
product (B) along the length of the reactor. Here, we have used a tubular reactor namely plug
flow reactor. Hence, from the result obtained, we can see the molar concentration of A decreases
along the reactor and molar concentration of B increases along the reactor, respectively.

INTRODUCTION:

Many reactor are being used in industries to carry out different reactions being taken place in
them. Various important reactor are being used in industries like the CSTR, PFR, PBR, etc.
Among these different reactor flow reactor have greater influence and in this lab we have used
the Plug Flow Reactor (PFR) to tackle out our problem.
PFR is a model used to describe chemical reactions in continuous, flowing systems of
cylindrical geometry. The PFR model is used to predict the behavior of chemical reactors of such
design, so that key reactor variables, such as the dimensions of the reactor, can be estimated. It is
sometimes referred to as the gas phase reactors as many gas phase reaction are being taken place
thereThe first step is introducing of the mathematical model which describes relations between
state variable in the mathematical way. This mathematical model comes from material or heat
balances inside the relations is mathematical model the set of ordinary differential equations
(ODE). Simulation usually consists of steady-state analysis which observes behavior of the
system in steady state and dynamic analysis which shows dynamic behavior after the step change
of the input quantity.

MODEL DESCRIPTION

We have a model of Plug Flow Reactor in the above lab. Mathematical description of all
variables is of course very complicated. Therefore, there must be some simplifications
introduced before we start to build the mathematical model of the plant. A tubular reactor is
considered in which the gas-phase reaction leads to a change in the molar flow rate and thus in
the linear gas velocity In gas-phase reactors, the volume and volumetric flow rate frequently
vary, owing to the molar changes caused by reaction and the effects of temperature and pressure

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on gas phase volume. These influences must be considered when formulating the mass and
energy balance equations. The mathematical model of the system is then derived from the
material balance inside the reactor. The reaction inside the reactor follows 1st order kinetics.

Now, material balance for all the reactants and products, we have

(Rate of accumulation in reactor)= (Flow in)-(Flow out) + (Rate of formation by rxn)

The steady-state balances are written in terms of moles. From the molar flow at each point in the
reactor, the Ideal Gas Law is used to calculate the volumetric flow rate. This also gives the
possibility of considering the influence of temperature and pressure profiles along the tube.

d(yA G)/dz =-kyAA…………………………………. (1)

d(yB G)/dz =+mkyA A……………………………… (2)

G= (NA+NB+NINERTS)/P……………………………. (3)
NA=yAGP/RT………………………………………. (4)
NB=yBGP/RT………………………………………. (5)

piV = niRT…………………………………………. (6)

rA = kCA =kyAP/ RT rB =m kCA =mkyAP/ RT…………………………… (7)

Where G= volumetric flow rate

INITIAL CONDITIONS:

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R=8.314 T=350

P=1*10^5

k=15. m=2.

NA0=5.

NB0=0.

NINERTS=1.

area=0.012

cnum=500.

zfin=4.

RESULT AND DISCCUSSION:

Here, we have done the steady state analysis of the PFR and we have seen the
sensitivity and the performance of PFR i.e. change in molar concentration of the
product and the reactant. We have seen the sensitivity of the concentration with
some parameters. Finally we get the idea of playing with python and modeling of
the PFR in gas phase reaction with molar change.
Now, let us see the different functions done by the codes from python and its
methodology and simultaneously try to understand the codes.
Step: 1
Import integrate to solve the ODE of unsteady state model of PFR

Step: 2
Input all the given parameters:
R=8.314
T=350.
P=1.E5

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k=15.
m=2.
na0=5.
nb0=0.
ni=1.
area=0.012
cnum=500.
zfin=4.

Step :3
Define the function in which we need to work with differentials
def dX_dz(X,t=0):
G=(na+nb+ni)*R*T/P
return np.array([
-k*X[0]/G*area,
m*k*X[0]/G*area
])

Step:4
Define correlations:

na=5.
nb=0.
ni=1.
G=(na+nb+ni)*R*T/P

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ya=na/(na+nb+ni)
yb=nb/(na+nb+ni)
print (ya,yb)
yaG=ya*G
ybG=yb*G

Step:5
Give the range for time as follows
z=np.linspace(0.,zfin,cnum)

Step:6
Give initial values for ODES
X0=np.array([yaG,ybG])

Step: 7
Use the function to solve ODES and print the result for ODES and take
the transpose for solving of all ODES

X=integrate.odeint(dX_dz, X0, z)
AA,BB=X.T
na=AA*P/(R*T)
nB=BB*P/(R*T)
ya=AA/G
yb=BB/G
print (yb)

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 Step: 8
Plot the graph using plot command, give title, legend and label the
graph and finally run the program
f1=p.figure()
p.plot(z,ya,'r-',label='Reactant(A)')
p.plot(z,yb,'b-',label='Product(B)')
p.grid()
p.legend(loc='best')
p.xlabel('length(z)')
p.ylabel('ya,yb')
p.title('VARMOL Simulation')
p.show()
f1.savefig('varmol.png')

SOURCE CODE:

import numpy as np
import pylab as p
from scipy import integrate
#initial condition
R=8.314
T=350.
P=1.E5
k=15.

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m=2.
na0=5.
nb0=0.
ni=1.
area=0.012
cnum=500.
zfin=4.
def dX_dz(X,t=0):
G=(na+nb+ni)*R*T/P
return np.array([
-k*X[0]/G*area,
m*k*X[0]/G*area
])
na=5.
nb=0.
ni=1.
G=(na+nb+ni)*R*T/P
ya=na/(na+nb+ni)
yb=nb/(na+nb+ni)
print (ya,yb)
yaG=ya*G
ybG=yb*G
z=np.linspace(0.,zfin,cnum)
X0=np.array([yaG,ybG])
X=integrate.odeint(dX_dz, X0, z)

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AA,BB=X.T
na=AA*P/(R*T)
nB=BB*P/(R*T)
ya=AA/G
yb=BB/G
print (yb)
f1=p.figure()
p.plot(z,ya,'r-',label='Reactant(A)')
p.plot(z,yb,'b-',label='Product(B)')
p.grid()
p.legend(loc='best')
p.xlabel('length(z)')
p.ylabel('ya,yb')
p.title('VARMOL Simulation')
p.show()
f1.savefig('varmol.png')

Values of ya and yb:

[0. 0.01371701 0.02732112 0.04081319 0.05419417 0.06746509
0.0806268 0.09368019 0.10662615 0.11946555 0.1321993 0.14482824
0.15735324 0.16977516 0.18209485 0.19431314 0.20643088 0.21844888
0.23036798 0.24218899 0.2539127 0.26553992 0.27707144 0.28850806
0.29985056 0.3110997 0.32225626 0.333321 0.34429467 0.35517803
0.36597182 0.37667677 0.38729362 0.39782309 0.40826591 0.41862277
0.4288944 0.4390815 0.44918476 0.45920488 0.46914252 0.47899838
0.48877313 0.49846743 0.50808194 0.51761732 0.52707422 0.53645329
0.54575515 0.55498046 0.56412983 0.5732039 0.58220328 0.59112859
0.59998044 0.60875943 0.61746617 0.62610124 0.63466525 0.64315877
0.6515824 0.6599367 0.66822225 0.67643961 0.68458936 0.69267204
0.70068819 0.70863838 0.71652314 0.724343 0.73209851 0.73979019
0.74741856 0.75498414 0.76248745 0.76992901 0.77730932 0.78462889

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0.79188821 0.79908779 0.80622811 0.81330967 0.82033295
0.83420657 0.84105787 0.84785277 0.85459176 0.86127528 0.8679038
0.87447776 0.88099762 0.88746381 0.89387679 0.90023699
0.91280078 0.91900524 0.92515862 0.93126137 0.93731388
0.94926989 0.95517419 0.9610299 0.96683742 0.97259714
0.98397476 0.98959344 0.99516587 1.00069244 1.00617353 1.0116095
1.01700074 1.02234761 1.02765047 1.03290969 1.03812562
1.04842906 1.05351726 1.05856359 1.06356839 1.068532
1.07833699 1.08317905 1.08798126 1.09274394 1.09746743
1.10679809 1.11140591 1.1159758 1.12050808 1.12500306
1.13388235 1.13826726 1.14261608 1.14692911 1.15120664
1.15965638 1.16382917 1.16796761 1.172072 1.17614261
1.18418359 1.18815451 1.19209276 1.19599859 1.19987228
1.20752427 1.21130309 1.21505082 1.2187677 1.22245399
1.2297358 1.23333182 1.23689825 1.24043532 1.24394328
1.25087283 1.25429489 1.25768878 1.26105475 1.26439301
1.27098733 1.27424384 1.27747355 1.28067668 1.28385344
1.29012876 1.29322773 1.2963012 1.29934938 1.30237246
1.3083442 1.31129326 1.31421805 1.31711876 1.3199956
1.32567845 1.32848485 1.33126814 1.33402854 1.33676621
1.34217414 1.34484477 1.34749343 1.35012028 1.35272551
1.35787183 1.36041327 1.36293379 1.36543357 1.36791277
1.37281013 1.37522862 1.37762721 1.38000606 1.38236533
1.38702577 1.38932727 1.39160982 1.39387359 1.39611872
1.40055371 1.40274387 1.404916 1.40707026 1.40920678
1.41342723 1.41551143 1.41757849 1.41962853 1.42166169
1.42567797 1.42766135 1.42962841 1.43157927 1.43351409
1.43733607 1.4392235 1.4410954 1.4429519 1.44479311
1.4484302 1.45022633 1.45200768 1.45377436 1.4555265
1.45898765 1.46069689 1.46239206 1.46407328 1.46574066
1.46903436 1.47066091 1.47227407 1.47387396 1.47546068
1.47859505 1.48014291 1.48167804 1.48320053 1.48471049
1.48769323 1.48916622 1.49062708 1.49207592 1.49351283
1.49635128 1.49775301 1.4991432 1.50052195 1.50188935
1.50459048 1.5059244 1.50724733 1.50855938 1.50986063
1.5124311 1.51370048 1.51495942 1.516208 1.51744631
1.51989242 1.5211004 1.52229844 1.52348662 1.52466502
1.5269928 1.52814234 1.52928242 1.53041312 1.53153451
1.53374968 1.53484361 1.53592854 1.53700453 1.53807168
1.54017969 1.5412207 1.54225314 1.54327709 1.54429261
1.54629864 1.5472893 1.54827179 1.54924621 1.5502126
1.55212159 1.55306431 1.55399928 1.55492655 1.55584619
1.55766283 1.55855995 1.55944969 1.56033211 1.56120726
1.56293602 1.56378974 1.56463644 1.56547616 1.56630898
1.56795411 1.56876653 1.56957227 1.57037137 1.5711639
1.57272944 1.57350256 1.57426932 1.57502977 1.57578395
1.57727376 1.57800948 1.57873915 1.57946281 1.58018051
1.58159825 1.58229837 1.58299274 1.58368139 1.58436438
1.58571353 1.58637979 1.58704057 1.5876959 1.58834585
1.58962973 1.59026376 1.59089257 1.5915162 1.5921347
1.59335648 1.59395983 1.59455823 1.59515169 1.59574027
1.59690294 1.59747711 1.59804656 1.59861131 1.59917142
1.60027785 1.60082424 1.60136613 1.60190357 1.60243658 1.6029652
1.60348948 1.60400944 1.60452512 1.60503656 1.60554378

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1.60654575 1.60704056 1.60753129 1.60801799 1.60850068 1.6089794
1.60945417 1.60992504 1.61039204 1.61085519 1.61131453 1.61177009
1.6122219 1.61266999 1.61311439 1.61355514 1.61399226 1.61442578
1.61485573 1.61528214 1.61570505 1.61612447 1.61654044 1.61695299
1.61736214 1.61776793 1.61817037 1.61856951 1.61896535 1.61935795
1.61974731 1.62013346 1.62051644 1.62089626 1.62127296 1.62164656
1.62201709 1.62238456 1.62274901 1.62311046 1.62346894 1.62382446
1.62417706 1.62452676 1.62487358 1.62521754 1.62555867 1.625897
1.62623254 1.62656532 1.62689536 1.62722269 1.62754732 1.62786928
1.62818859 1.62850527 1.62881935 1.62913084 1.62943977 1.62974615
1.63005001 1.63035138 1.63065026 1.63094668 1.63124066 1.63153223
1.63182139 1.63210817 1.63239259 1.63267468 1.63295444 1.63323189
1.63350707 1.63377998 1.63405064 1.634319081.63484934 1.6345853
1.6351112 1.63537091 1.63562848 1.63588393 1.63613728 1.63638854
1.63663774 1.63688488 1.63712999 1.63737308 1.63761417 1.63785328
1.63809042 1.63832561 1.63855886 1.63879019 1.63901962 1.63924716
1.63947283 1.63969664]

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Molar concentration vs length of tube graph:

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