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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]
Task
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
(sowinski@uottawa.ca). More information on the expectations of the report and the
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.