CHE3065S

Assignments

page 1

Assignment 6 : Solution of boundary value problems

(BVPs)
1

Langmuir Hinshilwood kinetics with diffusion

The catalytic reaction with the kinetics shown by equation 1 is carried out is a isothermal CSTR
at steady state;
k1 KA CA
A B
rA =
(1)
(1 + KA CA )2
A steady state mass balance in the spherical catalyst for A assuming constant independent
diffusivity is given by equation 2


1 d
DA
2 dCA
x
+ 2 rA = 0,
(2)
2
x dx
dx
R

dCA 
= 0,
CA |1 = CA |cstr
B.C.s
dx 0
where x = Rr , the dimensionless radial coordinate. A steady state reactor mass balance for A is
given by equation 3 and gives the boundary condition to equation 2 at r = R.

1 D
dCA 
=
(CA0 CA |cstr ),
(3)

dx 1 3 R
R2
Vcat
D =
,
R =
DA
F
where CA0 is the concentration of A entering the reactor and the volumetric flow rate (F)
through the reactor remains constant. Assume the following values for the parameters
CA0 = 1,

D = 10,

k1 = 1,

KA = 10

(4)

The conversion of A is given by

XA =

CA0 CA |cstr
CA0

(5)

Calculate and plot the conversion of A as a function of residence time ( R )

1. Calculate the effectiveness factor and plot this as a function of residence time
2. Calculate and plot the concentration profile of A in the catalyst pellet at a conversion of
0.5
Hint : Try different initial guesses to obtain a good solution to this problem. The effectiveness
factor can be obtained without integrating the concentration profile in this case. You have to
apply collocation to the differential equation and the boundary conditions, then you can solve
the system of non-linear equations using Scilabs fsolve. You can use scilabs bvodeS if you want
a quick solution, but it requires some though since the CSTR mass balance, equa. 3 cannot be
solved by bvodeS and you have to place the CSTR balance
in an external non-linear equation

dCA 
loop (fsolve) and use bvodeS to get the gradient dx 1 at each steady state. The advantage
of bvodeS is that it is a variable grid finite element solver.

CHE3065S

Assignments

page 2

Well stirred reactor

The following reactions take place in a well stirred continuous catalytic reactor
A B + C;
A + B D;

rA = k1 CA

rA = k2 CA CB

Mass balance in the catalyst Csi for species i



1 d
Di
2 dCsi
x
+
ri = 0;
x 2 dx
dx
R2
Reactor mass balance Ci for species i

1 Di
dCsi 
=
(C0i Ci );

dx 1 3 R


dCsi 
= 0;
dx 0

Di =

Csi (1) = Ci

R2
Vcat
; R =
Di
F

Let A be i = 1 and B be i = 2 then the following equations need to be used

r1 = k1 C1 k2 C1 C2
r2 = k2 C1 C2
Parameters
k1 = k2 = 1
C01 = 1, C02 = 0
R = v ar i able
0<x <1
Calculate the concentration profiles in the pellet (function of x) of as a function of R . Plot
1 (1)
also the concentration of B at the surface C2 (1) as a function of conversion of A X = C01 C
.
C01
Use the following following cases

1. D1 = 1,

D2 = 1

2. D1 = 1,

D2 = 1

3. D1 = 1,

D2 = 1

Axial conduction and diffusion in a tubular reactor

1 d 2c
dc

R(c, T ) = 0;
2
P eM dz
dz 
1 dc 
= c(0) 1;
P eM dz 0

dc 
= 0;
dz 1

1 d 2T
dT

R(c, T ) = 0
2
P eH dz  dz
1 dT 
= T (0) 1
P eH dz 0

dT 
=0
dz 1

(6)

case 1 : b = 0, P eM = 1, R = 2c2 (note : the bed is isothermal and T profile not needed)
case 2 : b = 0.056, P eH = P eM = 2, = 17.6, R = 3.36cexp( /T )
case 3 : b = 0.056, P eH = P eM = 96, = 17.6, R = 3.817037cexp( /T )
1. Solve cases (1) - (3) using orthogonal collocation for the c and T profiles through the
reactor. Do not use more than 50 collocation points. Use Scilabs fsolve.
2. Solve cases (1) - (3) using Scilabs bvodeS which uses finite elements with an adaptive
mesh. Compare the profiles obtained.