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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]

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.

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