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## CHG 3331: APPLICATIONS OF MATHEMATICAL METHODS TO

CHEMICAL ENGINEERING
ASSIGNMENT 2
FALL 2012
Due: December 5
th
, 2012 at 1:00 p.m.
Background
In a semi-batch reactor some reacting species are introduced continuously while others are
simply added at the beginning. Consider the standard equilibrium reaction below.

A+ B C + D
A schematic of a semi-batch reactor is shown in
Figure 1. At the start species A, C
A
, is present in the
reactor at a certain concentration. Species B,
diluted in water (W), is then added separately at a
constant volumetric flowrate,
0
, which enters the
reactor at a certain temperature, T
0
. The reactor is
covered with a cooling jacket that maintains a
constant temperature, T
A
, and overall heat transfer,
UA.
The reaction can be described by the following set
of ordinary differential equations.

dC
A
dt
= r
A

0
C
A
V
[1]

dC
B
dt
= r
A
+

0
C
B0
C
B
( )
V
[2]

dC
C
dt
= r
A

0
C
C
V
[3]

dC
D
dt
= r
A

0
C
D
V
[4]

Figure 1: Schematic of the semi-batch
reactor with a cooling jacket.
,

Cooling Jacket
, , ,

,

CHG 3331: Applications of Mathematical Methods to Chemical Engineering

Fall 2012 2 of 3

dT
dt
=
UA T
A
T ( ) 155C
B0
v
0
c
P
T T
0
( ) + r
A
V H
rxn
Nc
P
[5]

dN
W
dt
=
0
C
W0
[6]

dV
dt
=
0
[7]
Equations 6 & 7 are not coupled to any other ODE and can therefore be solved separately.

N
W
=
0
C
W0
t + N
W, t =0
[6a]
V =
0
t +V
t =0
[7a]
The other equations; however, need to be solved simultaneously through some numerical
technique. To solve Equations 1 to 5, the following relationships are needed.
The reaction rate, r
A
, the reaction rate constant, k, and the equilibrium constant, K
C
, are
described in Equations 8 to 10.

r
A
= k C
A
C
B

C
C
C
D
K
C

[8]
k = 0.39175e
5472.7
1
273

1
T

[9]
K
C
=10
3885.44
T
[10]
Assuming that the heat capacity of species B, C, D, and water do not differ significantly, the
total heat capacity, Nc
P
, is described in Equation 11.

Nc
P
= c
P
V C
B
+ C
C
+ C
D
[ ]
+ N
W
( )
+ c
PA
VC
A
[11]
The task for this assignment is to solve for the concentrations of all of the species and the
temperature profile in the reactor for the first 360 s and plotting the values in 15 s
intervals. At the very least a fixed-step RK4 method should be used; however, more
ambitious students may want to consider using an adaptive step sizing method. Present the
results in both graphical and tabular form and be sure to test the effect of the step size on
the accuracy of the final solution.
CHG 3331: Applications of Mathematical Methods to Chemical Engineering

Fall 2012 3 of 3

A report will accompany the solution and both a hard copy and soft copy must be
submitted prior to the due date. The soft copy will be submitted to the professor via email
marking scheme can be found in the Expectation and Marking Scheme Document. It is
expected that the report should be between 8 and 10 pages, 1.5 spaced. The VBA code
should be included in an appendix.
For this problem, use the values provided in Tables 1 and 2.
Table 1: Initial conditions Table 2: Other important parameters
Variable Value Unit Variable Value Unit
C
A, t =0

10 kmol/m
3

C
B0

2 kmol/m
3

C
B, t =0

0 kmol/m
3

C
W0

55 kmol/m
3

C
C, t =0

0 kmol/m
3

T
0

300 K
C
D, t =0

0 kmol/m
3

T
A

280 K
T
t =0

300 K
v
0

0.004 m
3
/s
V
t =0

0.2 m
3

c
P

75240 J/kmolK
N
W, t =0

6.14 kmol
c
PA

170700 J/kmolK
UA 2500 J/Ks

H
rxn

-7.9076x10
7
J/kmol
References
Fogler, H.S., 2006, Elements of Chemical Reaction Engineering 4
th
Edition. Prentice Hall,
New Jersey.