CHE 201: METHODS OF ANALYSIS IN CHEMICAL ENGINEERING

FALL 2013

INSTRUCTOR: PROFESSOR MARK A. SNYDER

Course Project Choose 2 parts to complete

Due: by conclusion of final exam period, Wed. Dec. 18, 2013 (4 PM)

You may partner with one classmate (of your choosing) to work on this project. If you plan to partner on
this project, please e-mail Prof. Snyder by Friday, 8/6 wih the name of the two students that will be
working together. Please submit only one Project Report per team (individual or pair of students),
including a cover page that clearly specifies the name(s) of students who worked on the project report and
specifies the two parts from below (Parts 1-3) that have been solved. For each part of the project, the
Project Report should include the following sections:
1) Introduction: A well-organized, well-documented short discussion/development of the problem
and the general solution approach,
2) Results: Clear presentation of results obtained (quantitative and/or graphical),
3) Discussion: Discussion/interpretation of those results.
4) Appendix: Please provide a carefully commented copy of any MATLAB code used for solving
the problems as an Appendix AND submit an electronic copy of the code through the links on
coursesite.

Part 1: Numerical solution of a non-linear boundary value problem Consider the catalytic
membrane boundary value problem (BVP) described in recitation in which the concentration of a
solute, A, C
A
(0)=C
H
, is maintained on the one side of the membrane (z=0) and all of the solute is
removed on the opposite side of the membrane at thickness z=L, such that C
A
(L)=0. Here, consider
that species A diffuses through the membrane as described by Ficks Law [j = -D
AB
(
dC
A
/dz), mol/m
2
s]
but is now consumed by a second order reaction such that the rate of reaction is given as r
A
= k C
A
2
.
a. Derive the differential steady state model for how the concentration of species A changes
through the membrane.
b. Non-dimensionalize the resulting model using the dimensionless quantities u=C
A
/C
H
, q=z/L,
and |
2
=L
2
kC
H
/D
AB.

c. Solve the resulting BVP for the steady state concentration profiles through the membrane for
a |
2
= 10
0
, 10
1
, 10
2
, 10
3
, 10
4

i. Solve the problem across the membrane domain discretized into 100 points
ii. Write several representative finite difference approximations of the differential
equations and boundary conditions at the first few and last few computational nodes
iii. Recognizing that the second order reaction results in a system of non-linear equations,
implement a Newton-Raphson scheme in order to solve for the steady state
dimensionless concentration profile for the given values of |
2
.
iv. Plot the solutions on a single, clearly labeled graph and discuss the results. What
does the concentration of species A do through the membrane? What is the physical
significance of the changes in the solution with changing |
2
?

Part 2: Numerical solution of a PDE: A zeroth order (r
A
=k
A
, mol/m
3
) exothermic reaction is being
carried out in a packed catalyst bed. Here, you are asked to study the time evolution of temperature in
the system under two levels of heat removal.
d. Clearly derive the differential model describing the time-dependent, radial temperature
distribution within a single spherical catalyst particle of radius r=r
0
, for which the initial
temperature is uniformly 298 K, controlled heat removal fixes the boundary temperature at T
b
,
heat is transferred within the catalyst pellet by conduction (i.e., described by Fouriers Law),
and heat generation results from the heterogeneous reaction within the catalyst pellet, and can
be described by the product of the heat of reaction, AH, and the reaction rate, r
A
. Here, the
reaction rate constant is also temperature dependent, and is described as

,
where k
0
is a pre-factor, E
a
is an activation energy, R is the ideal gas constant, and T is the
local temperature. Please draw and label a diagram of the system, clearly specify the control
volume, and state any assumptions in showing that the mathematical model is given by:

RT E
p p
a
e
C
k H
r
T
r r
T
C
k
t
T

A
+
|
|
.
|

\
|
c
c
+
c
c
=
c
c

0
2
2
2

with the initial condition:
T(r,0) = 298 K
and the boundary conditions:
( )
0
, 0
=
c
c
r
t T

(

e. Develop a MATLAB code that solves the above PDE for parameters k = 2.4x10
- 4
, = 1.71,
C
p
= 0.300, AH = 1276.0, k
0
= 1.26x10
11
, r
0
= 1.0, E
a
= 30800.0, and R = 1.987 (all in cgs units
cm, g, s, cal, K so that no unit conversion is required) for two cases of heat removal/boundary
temperatures:
i. ( ) K t r T 398 ,
0
=
(CASE 1)
ii.
( ) K t r T 431 ,
0
=
(CASE 2).
Specifically, for each case solve for the center-point temperature as a function of time. Do
this by splitting the domain into 51 grid points and expressing the PDE in finite difference
form. Compare the behavior of the temperature for the two cases, for example, for a time
step of 0.1 seconds after integrating over 2000 s.

HINT: In order to enforce the boundary condition at r=0, consider the original PDE in the
limit as r0. In that case you should see by lHospitals rule that
2
2
2
2
0 0
2
1
2
lim
2
lim
r
T r T
r
r T
r r
c
c
=
|
|
.
|

\
|
c c
= |
.
|

\
| c c

so that you can re-write the PDE for the internal
boundary (r=0) as
RT E
p p
a
e
C
k H
r
T
C
k
t
T

A
+
|
|
.
|

\
|
c
c
=
c
c

0
2
2
3
.

Part 3: Aspen and MATLAB (ode45) modeling of plug flow reactor:
a) Develop an Aspen simulation according to the simulation described for the water-gas shift
reaction in Finlayson, Pages 158-161. Prepare a plot of conversion along the length of the reactor
for T=450 K and two other temperatures of your choosing. Please plot the Aspen-derived
solutions with lines (e.g., solid, dashed, dotted). Discuss and interpret the results.
b) Develop a MATLAB code that uses ode45 to solve the same problem as in part (a) above for
identical conditions. Plot the solutions obtained by this approach in symbols on the same plot as
part (a) above.