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The Stoichiometry of the reaction

For Non-Flow Systems – Batch Systems

Consider the reaction:

aA + bB cC +dD
and
b c d
A+ B C+ D
a a a

Initial time, t = 0 Final time, t = t

Initial moles charged Final moles remaining
(NA0; NB0; NC0; ND0) (NA; NB; NC; ND)

The Batch Reactor

We base all our calculations on specie A

If NA0 = the initial moles of A present in the reactor
NA0 XA = moles of A consumed in the reactor due to reaction
NA = moles of A remaining in the reactor time (t) and XA conversion

NA = NA0(1-XA) = NA0 – NA0XA

To calculate the moles of B (NB); C(NC) and D(ND) remaining after time (t)
We know from stoichiometry of the reaction, that for every mole of A reacted;
 b/a mole s of B must react
 c/a moles of C must be produced and
 d/a moles of D must be produced

Now at time (t) of reaction;

b
 Moles of B remaining = NB = NB0 – (NA0XA)
a

c
 Moles of C remaining = NC = NC0 + (NA0XA)
a

d
 Moles of D remaining = ND = ND0 + (NA0XA)
a
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Problem 1 Consider the reaction;

A + 2B = 2C

Initially 50 moles of reactant A and 50 moles of reactant B are charged into the batch reactor.
After 10 minutes, there was 50% conversion of reactant A
i. Make a stoichiometric table for the reaction
ii. How much of each species A, B, and C are present in the reactor after 10 minutes?
iii. Which of the reactant species A and B is the limiting reactant?
iv. Which of the reactant species A and B is the excess reactant?
v. Estimate the fractional excess using the equation

N initial−N reacted
Fractional Excess =
N initial

Table 3.2 Stoichiometric table for a Batch system

Species/Symbol Initial moles Reacted moles Remaining Remaining
moles Concentration
A

Total

Problem 2

Liquid phase soap reaction-Batch System

3NaOH(aq) + (C17H35COO)3C3H5 3C17H35COONa + C3H5 OH

3A + B 3C + D
1 1
A + B C + D
3 3

i. Make a stoichiometric table for the above reaction

If the above reaction contains initial mixture of solely sodium hydroxide at a concentration [A]
of 10 mol.dm-3 and of glyceryl stearate at a concentration [B] of 2 mol.dm-3;

ii. What is the concentration [B] when the conversion of [A] is?
a. 20%
b. 90%
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c. Give your conclusion

Solution

Table 3.3 Stoichiometric table for a liquid phase Batch system with constant volume
Species/Symbol Initial moles Reacted moles Remaining Remaining
moles Concentration
A

Total

Flow Systems- CSTR and PFR

Consider the reaction

aA + bB cC +dD
and
b c d
A+ B C+ D
a a a

Entering molar flow rates

(FA0; FB0; FC0; FD0; FI0)

Exit molar flow rate

(FA; FB; FC; FD; FI)

Flow Reactor

We base all our calculations on specie A

If FA0 = the initial molar flow rate of A present in the entering stream
FA0 XA = molar flow rate of A consumed in the reactor due to reaction
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FA = molar flow rate of A in the exit stream and XA conversion

FA = FA0(1-XA) = FA0 – FA0XA

To calculate the molar flow rates of B (FB); C(FC) and D(FD) at the exist stream
We know from stoichiometry of the reaction, that for every molar flow rate of A reacted;
 b/a molar flow rate of B must react
 c/a molar flow rate of C must be produced and
 d/a molar flow rate of D must be produced

Now the molar flow rates in the exist stream are as follow;
b
 Molar flow rate of B = FB = = NB0 – (FA0XA)
a

c
 Moles of C = FC = = FC0 + (FA0XA)
a

d
 Moles of D = FD = = FD0 + (FA0XA)
a

The stoichiometric table for floe system is similar to that of non-flow systems, except that all the
moles of both reactant species and product species in the equations are replace by molar flow
rates for both the reactant and the product species as illustrated in table 3.4 below

Table 3.4 Stoichiometric table for a flow system

Species Symbo Initial Feed Change within Exist Flow Exist

l rate to Reactor the Reactor rate from the Concentration
(mol/time) (mol/time) Reactor CA=FA/VR
(mol/time) (mol/vol)
NaOH A

(C17H35COO)3C2H5 B

C17H35COONa C

C2H5(OH)3 D

Water (inert) I

Total
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The above stoichiometric table 3.4 is for liquid flow systems, where volume change with
reaction is negligible and when no phase change occurs and therefore the volumetric flow rate is
constant throughout the reactor from entering stream to the exist stream.
For gas=phase reactions the volumetric flow rate most often changes during the reaction due to
changes in the total number of moles or change in temperature or change in pressure of the
system.

Problem 3
Volume change with reaction is the gas phase oxidation of sulphur dioxide (SO2) to sulphur
trioxide (SO3)
Consider the reaction:

2SO2 + O2 2SO3
2A + B 2C
A + ½B C

Data:
Total Pressure = 1485 kPa
Reaction Temperature = 227oC
Mixture contains 28% SO2 and 72% Air
Air contains 21% O2 and 79% N2

Question:
i. Derive equations for the remaining concentrations for the species (Cj) as a function of
conversion (Xj)
ii. Use these equations to make construct a stoichiometric table of the concentration (C j) as a
function of conversion (Xj)
iii. Draw the graph of concentrations (Cj) as a function of conversion (Xj)
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Exercises

1. A mixture of 25% NO and 75% air is charged into a flow reactor in which the NO is
oxidized to NO2.

2NO + O2 2NO2

2A + B 2C

A +½B C

The total pressure is 1400kPa and the temperature is 100oC and constant throughout the
reaction

a. Setup a stoichiometric table

b. Setup a concentration as a function of conversion table for all the 3 species
c. Draw the graph of concentration as a function of conversion for all the 3 species

2. A liquid phase reaction follows the stoichiometric equation

1 1
A + B C + D
3 3

i. Setup a stoichiometric table for the above reaction

ii. If the initial mixture consist of [A] = 10 mol.L-1 and [B] =2 mol.L-1; what is the
concentration of [C] and [D] when the conversion of specie A is;

a. 10%
b. 30%
c. 50%
d. 70%
e. 90%
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iii. Draw the graph of the conversion versus concentration for all the species
iv. Discuss your results

3. An adiabatic liquid-phase isomerization of butane

n-C4H10 i-C4H10

The reaction scheme is shown below

a. Calculate the volume of each reactor for an entering molar flow rate of 50 kmol.h-1 using
the data below

X 0.0 0.2 0.4 0.6 0.65

-rA (kmol.m-3.h-1) 39 53 59 38 25

4. A pure gas (CO2) at 830 kPa enters a flow reactor with a volumetric flow rate = 2
L.s-1 at 500k

a. Calculate the entering concentration of the carbon dioxide

b. Calculate the entering mass flow rate of the carbon dioxide

5. Consider the liquid phase cis-trans isomerization of 2-butene

This is a first order reaction and is carried out in a tubular reactor of volumetric flow rate (Q 0)
and is constant throughout the reactor

i. Sketch the concentration profile

ii. Derive an equation relating the reactor volume to the entering and existing
concentrations of the cis-butene (A), the rate constant k, and the volumetric flow rate
[note; −r A = kCA ; FA0 = CA0Q0 and FA =CAQ]
iii. Estimate the reactor volume necessary to reduce the initial concentration to 5%; when
the volumetric flow rate is 10 L.min-1 and k = 0.23 min-1
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6. The data for the self-catalyzed condensation polymerization reaction of Diethylene

glycol (DEG) with adipic acid at 166oC are tabulated in table 1 below
The reaction follows a third order rate law, and after integration gives equation 1

1/(1- X)2 = (C0)2k*t + Constant

Where;
C0 = initial concentration of (DEG)
k = the 3rd order rate constant
X = the fractional conversion

a. Complete Table 1 below

Time (min) X 1/(1-X)2

100 0.776
200 0.800
300 0.859
400 0.885
500 0.897
600 0.909
700 0.916
800 0.923
900 0.927

b. Draw the graph of [1/(1-X)2] versus time (t) on the graph sheet provided

c. Estimate the rate constant (k) if C0 = 2 mol/dm3

7. Define the following and give only one example of each

a. Homogeneous Reaction
b. Heterogeneous Reaction
c. Irreversible reaction
d. Molecularity of a reaction
e. Unimolecular Reaction
f. Bimolecular reaction
g. Termolecular Reaction
h. The Stoichiometry of a Reaction
i. The Rate Law
j. Order of Reaction
k. Elementary Reaction
l. Non-Elementary Reaction
m. Isothermal Reaction
n. Non-Isothermal reaction
o. Fractional Conversion
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