CH 3681 - Reactors and Kinetics

Assignment 2
Mohan Kumar Prakash (4499212)
Pedro Henrique Magacho dePaula (4504534)

Part A: Analytical Modelling

1. Concentration profile of O2, inside and outside the tissue:

2. Transient Mass balance for the diffusion reaction process:

Inside the tissue
Mass balance for O2 (A) :Accumulation = Inlet Outlet + Production

C A
j
A rA
t
x

jA diffusion flux of O2 through the tissue.

Hence, equation 1 becomes, by substituting Ficks 1st law of diffusion -

(1)

C A
2C A
D
rA
t
x 2
The consumption of oxygen by the tissues is considered as a first order irreversible reaction with rate

kV
constant

rA kV C A

So, the final transient mass balance equation for O2 is as follows:

C A
2C A
D
kV C A
t
x 2

(2)

Boundary Conditions:
(1)
At x=0,

dC A
0,
dx
Due to symmetry at the middle, CA will be at its minimum at this point. Symmetry is
considered because of the fact that oxygen diffuses through the tissue from both sides of the tissue.

(2)
At x=L,

dC A
k ext (Cb C ( L))
dx

D Diffusion coefficient inside the tissue

kext Mass transfer coefficient outside the tissue

Cb
- Concentration of O2 in the bulk phase outside the tissue
C(L) - Concentration of O2 at the external boundary of the tissue, x = L

3. Dimensionless form of the diffusion reaction equations :

Independent variables: x, t
Dependent Variables: CA

(3)

The following are the scaled equations for these variables each containing their respective scaled
factors
x = [x]
t = [t]
CA = [CA] + Cmin,
Cmin is considered zero based on the statement in question that there was no O 2 initially in the tissue.
And moreover, considering Cmin as zero also simplifies the resultant differential equation.
A good guess for the scaled factors of CA and x would be Cb (bulk concentration) and L (half-width)
respectively.
Substituting the above equations in the transient mass balance equation results in the following

Cb
Cb 2
D 2 2 kV Cb
[t ]
L
Upon rearranging,

[t ] 2
D 2 2 kV [t ]

Considering time scaled factor [t] = L2/D,

2 kV L2

2 D

In the above equation, kvL2/D = 2, where is called the Thiele modulus.

2
2

(4)
Dimensionless boundary conditions
1. At x = 0; that is = 0

dC A d

0
dx
d

2. At x = L; that is = 1

[C A ] dC A
k ext (Cb [C A ] )
[ x] dx

Substituting [CA] = Cb, [x] = L and rearranging

d k ext L

[1 ]
d D

Here, kextL/D = Bi, where Bi (Biots number) is a dimensionless number.

d
Bi Bi 0
d
(5)

4. Steady state condition :

d 2
2
d 2

Therefore,

d 2
2
2
d
Upon solving, the above equation yields the following solution,

C1en C2 e n

The two boundary conditions were used to obtain the value of both the constants C1 and C2 as
follows:

Bi
C1 C 2
2

1
Sinh BiCosh


Coshn

Sinh BiCosh

Bi

Substituting the values of C1 and C2 yields the final solution

of ,

(6)

Part B: Analytical Modelling MATLAB (Steady State)

1. Plot of dimensionless concentration vs tissue depth for varying and Bi

2. Discussion of the above plots

Figure 2 shows concentration profile for various values of Thiele modulus and Biot number. When
the Thiele modulus is large, internal diffusion rate is higher compared to the corresponding rate of
reaction and hence diffusion will dominate the process. Smaller values of Thiele modulus indicate
the opposite and hence diffusion will dominate the process. Therefore, we can infer from the above

graphs that the concentration drops to its minimum faster (closer to the boundary, =1) as increases
due to increasing dominance of reaction over diffusion. The physical meaning is that with increasing
, O2 gets consumed faster and faster compared to the rate at which it diffuses through the tissue.
For large Biot numbers the characteristic time for internal diffusion is large compared to external mass
transfer, and hence internal diffusion dominates. Figure 1 reflects on this concept as the
concentrations barely change over the tissue for low Biot numbers, meaning that the internal diffusion
is not important compared to the external mass transfer. Upon increasing the Biot number, it is
possible to see that the internal diffusion becomes more and more important as in general, the
concentration gradient inside the tissue becomes larger compared to lower Biot numbers.

3. No external mass transfer

For this case, equation 6 can be re-written as

Coshn

Sinh

Cosh
Bi

Coshn

Cosh
When we consider there is no external mass transfer resistance (Bi ), the
above equation simplifies to the following form

(7)

4. Half width of the tissue

Apply one boundary condition to get the value of at which the minimum concentration of C is 10%
of Cb.
B.C:
At = 0,

C = 0.1Cb (to be maintained) = 0.1

Equation 7 becomes,

0.1

Cosh(0)
Cosh

Therefore = Cosh-1(10) = 2.99 ~ 3.

As we know, kvL2/D = 2 we can find the value of L for kv = 0.03 s-1 and D = 10-5 cm2/s.

2D
9 *10 5

0.054cm
kV
0.03

At half width (L) = 0.055cm, all the cells in the tissue will have the minimum O2 concentration
required when = 3.

5. Dimensionless Concentration profile as a function of , at = 0

Figure 3 shows the dimensionless concentration profile as function of at the center of the tissue
(=0). From the graph, it is evident that the dimensionless oxygen concentration at the center is 0.1 at
equal to three. This matches with the calculated from the analytical solution. Hence, we can say
that both analytical and numerical approach yield the same result.

Part C: Numerical Modelling MATLAB (Transient)

1. Boundary conditions with no external mass transfer resistance
At x = 0,

dC A
0,
dx
This boundary condition is unchanged as the symmetry at the centre is
unaffected by the variation in external mass transfer resistance.
At x = L

dC A
k ext (Cb C ( L))
dx
kext , substituting this value in above

No external mass transfer resistance means

equation and rearranging,

D C A
(Cb C ( L)) 0
k ext x

Therefore, Cb = C (L) or = 1 is the new boundary condition at x = L, when there is no external mass
transfer resistance.

2. Dimensionless concentration as function of at z = 0 and L/2

Figure 4 shows the variation in concentration with time at two fixed positions in the tissue, z = 0 and
z = L/2. From the graph it is evident that the reaction of O2 is accompanied by corresponding
diffusion of O2 into the tissue. At t=0, the concentration is zero at both the locations, which suggest
that O2 has not diffused into these regions yet. As time progresses we can see build-up of O2 at these
two locations (due to diffusion) which eventually reach a steady state. One can also observe that the
concentration of O2 at z = L/2 is generally higher than at z = 0 which is due to the concentration
gradient that arises due to diffusion.

3. Comparison of numerical and analytical solution

The analytical solution obtained in B-3 is for the steady state case. Hence, the dimensionless
concentration obtained for = 0 (z = 0) and = 0.5 (z = L/2) from equation (7), will be the steady
state concentrations at these two locations.
At = 0, = 3, = Cosh (0) / Cosh (3) = 0.099 ~ 0.1
At = 0.5, = 3, = Cosh (1.5) / Cosh (3) = 0.2336 ~ 0.24
In figure 4, we can observe that the concentration at = 0 (z = 0) and = 0.5 (z = L/2) reaches a
steady state at = 0.1 and 0.24 approximately. From this comparison, we can affirm that the
numerical solution for the transient state is consistent with the analytical solution for the steady state.

4. Will all the cells survive?

From figure 4, it is clear that O2 concentration at the centre (z = 0) will always be lower than at z =
L/2. Hence, our focus will be at the centre (z = 0). Given the transient nature of the process, we need
to calculate the time required for the O2 concentration to rise to 10% Cb (min required) at the centre (z
= 0). If the time taken is less than 5 minutes, we can confirm that all the cells will survive.
From figure 4, we can see that the concentration gets closer to 0.1 as 1. Lets consider the
worst case ( = 1).
We know,
t = [t]
[t] = L2/D.
Therefore, t = (L2/D) *
Substitute L = 0.054 cm, D = 10-5 cm2/s and = 1 (worst case), into the previous equation, we get
t = 291.6s = 4.86 min.
From this we can infer that the time required for O 2 to build up to 10% Cb at the centre is less than 5
min. So the cells at z = 0 will survive as it gets its minimum O 2 concentration before 5 min.
Since, the cells at the centre can survive; it can be safely considered that all the cells in the tissue
will survive.