Consider the following liquid phase reactions, occurring in a CSTR under isothermal

conditions.
k1
A
B , Second order reaction
k2
2C , The forward reaction is of first order and the reverse reaction is of second order
A

k 2

k3
B
C + D , This is an nth order reaction, e.g. n = 0.6.

The rate constants are k1 = 0.15 lit/mol/min, k2 = 0.5 min-1, k-2 = 0.2 lit/mol/min, k3 = 1.2
(mol/lit)1-n / min.
The volumetric flow rate Q = 20 lit/min and the volume of the CSTR is 100 lit. At the inlet,
the concentrations of various species are given by CA-in = 1.5 mol/lit, CB-in = 5 mol/lit, CC-in =
0.7 mol/lit, CD-in = 1.2 mol/lit.
Determine the steady state values of the concentration of all the species at the outlet.

Solution:
First, notice that one mole of A gives one mole of B. i.e. the molecular weight of A and B are
the same. Then, one mole of A gives two moles of C. Therefore, the molecular weight of C is
half that of A. Finally, one mole of B gives one mole of C and one mole of D. Hence, the
molecular weight of D is also half that of A (or B). In summary, the molecular weight of A
and B are the same. The molecular weight of C and D are the same, and it is half that A (or
B).
Then all the moles of A, B, C and D can be converted to the equivalent moles of A. i.e. one
mole of A = one mole of A.
One mole of B = one mole of A
One mole of C = half mole of A
One mole of D = half mole of A.
At steady state conditions, the mass flow rate at the inlet = mass flow rate at the outlet. Then,
the equivalent moles of A will be a constant at any conversion. Hence, the following
equation will hold.
1
1
1
1
C Ain + CB in + CC in + CD in = C Aout + CB out + CC out + CD out
2
2
2
2

The concentrations at the inlet are known. If we know the concentrations of A, B and C at the
outlet, we can calculate the concentration of D using the above equation. So our goal is to
find the concentrations of A, B and C at the outlet.
CSTR design equations for the species A, B and C.

FAin + V rA out = FA out .i.e. QC Ain + V rA out = QC A out

FB in + V rB

out

= FB out .i.e. QCB in + V rB

out

= QCB out

FC in + V rC

out

= FC out .i.e. QCC in + V rC

out

= QCC out

The design equation for D is not needed. It is redundant. However, there is an advantage is
using it in numerical solution.

The rate of each species is given by

1
rA = k1C A2 k2C A + k2CC2
2
2
n
rB = k1C A k3CB
rC = 2k2C A k2CC2 + k3CBn

rD = k3CBn
The rate of formation of D is redundant since the mass balance under steady state conditions
gives rA+rB + 0.5 rC + 0.5 rD = 0 anyway. Again, we should use this when solving this
numerically, rather than leave it out. If the errors accumulate (especially when integrating the
equations for a PFR), then it is better to use all the four equations and check that the mass
balance comes out OK.
There are three design equations and three unknowns. This set of equations can be solved
using numerical methods (since the equations are nonlinear, numerical method is required, in
general). Two Matlab implementations are given in the examples.
In one of them, the equation corresponding to the species D is not given. Instead, only the
first 3 equations (corresponding to A, B and C) are solved.
Using the program, for the given values, the outlet concentrations are
CA-out = 1.4662 mol/lit
CB-out = 0.9168 mol/lit
CC-out = 3.2385 mol/lit
CD-out = 6.8954 mol/lit
The code is written so that the concentration of the species as a function of flow rate can be
obtained.

9
CA
8

CB
CC

Concentrations (mol/lit)

CD

6
5
4
3
2
1
0
10

20

30

40
50
60
70
Volumetric Flow Rate (lit/min)

80

90

100

Same reaction, if CA-in = 5 mol/lit, CB-in = CC-in = CD-in = 0 then the results are,

Concentrations (mol/lit)

CA

3.5

CB

CD

CC

2.5
2
1.5
1
0.5
0
10

20

30

40
50
60
70
Volumetric Flow Rate (lit/min)

80

Using the program, for the given values, the outlet concentrations are

90

100

CA-out = 1.9421 mol/lit

CB-out = 0.2455 mol/lit
CC-out = 3.0417 mol/lit
CD-out = 2.5832 mol/lit
The reaction can be run in a PFR. In that case, the design equations are
dFA
dC
= Q A = rA and so on. This is rearranged as
dV
dV
dC A rA dCB rB dCC rC
dCD rD
and
= ,
= ,
=
= .
dV
Q dV
Q dV
Q
dV
Q
All the four above equations must be integrated simultaneously, using the given initial
conditions. The integration will be done from V=0 to V = 100 lit (or whatever the volume of
the PFR is). The concentration of various species at the outlet can be determined by this
method.
An implementation of this in Matlab is given.
CA-in = 1.5 mol/lit, CB-in = 5 mol/lit, CC-in = 0.7 mol/lit, CD-in = 1.2 mol/lit.
Using the program, for the given values, the outlet concentrations are
CA-out = 1.6416 mol/lit
CB-out = 0.2095 mol/lit
CC-out = 3.3644 mol/lit
CD-out = 7.8332 mol/lit
PFR
10
CA

CB
CC

Concentrations (mol/lit)

CD

7
6
5
4
3
2
1
0
10

20

30

40
50
60
70
Volumetric Flow Rate (lit/min)

80

90

100

Same reaction, if CA-in = 5 mol/lit, CB-in = CC-in = CD-in = 0 then the results are, for Q = 20 lit
CA-out = 1.5481 mol/lit
CB-out = 0.1592 mol/lit
CC-out = 3.2225 mol/lit
CD-out = 3.3630 mol/lit

PFR
4
CA
3.5

CB
CC

Concentrations (mol/lit)

CD

2.5
2
1.5
1
0.5
0
20

30

40

50
60
70
Volumetric Flow Rate (lit/min)

80

90

100