NUMERICAL SOLUTIONS FOR

STEADY STATE MOLECULAR

DIFFUSION IN TWO
DIMENSIONS
CHAPTER 5
Derivation of methods for steady state
2 D solid with unit thickness is divided into
squares.
n-1 n n+1
m-1
m
m+1
Ay
Ax
c
n-1, m
c
n, m
c
n+1, m
c
n, m-1
c
n, m+1
The solid inside of a
square is imagined to be
concentrated at the
center of the square at
c
n,m
and is called a
node.
c
n,m
is concentration of A
at node n,m (kgmol A/m
3
)
Cont
Total mass balance at steady state.
Sum of the molecular diffusion to the shaded area
for unit thickness must be zero.
) )
) ) 0
, 1 , , 1 ,
, , 1 , , 1
=
A
A
+
A
A
+

A
A
+
A
A
+
+
m n m n
AB
m n m n
AB
m n m n
AB
m n m n
AB
c c
y
x D
c c
y
x D
c c
x
y D
c c
x
y D
Setting Ax=Ay, and rearranging
0 4
, , 1 , 1 1 , 1 ,
= + + +
+ + m n m n m n m n m n
c c c c c
Cont
The RHS of equation (1.41-2) is set to equal
a residual
m n
m n m n m n m n m n
N c c c c c
,
, , 1 , 1 1 , 1 ,
4 = + + +
+ +
For steady state ,and c
n,m
is
calculated by
4
, 1 , 1 1 , 1 ,
,
m n m n m n m n
m n
c c c c
c
+ +
+ + +
=
0
,
=
m n
N
Cont
Once the concentration has been calculated, the flux
can be calculated for each element as follows.
Remember that Ax=Ay, hence the flux for the node
or element c
n,m
to c
n,m-1
is
)
) ) . J
)
)
1 , ,
1 , , 1 , ,
1

A
A
=
A
=
m n m n AB
m n m n
AB
m n m n
AB
c c D
c c
y
D x
c c
y
AD
N
Area A = Ax
times 1 m deep
N is kg
mol A/s
Equations for special boundary condition for
numerical methods
For conditions whereby one of the nodal
points c
n,m
is at a boundary where convective
mass transfer is occuring to a constant
concentration c
g
in the bulk fluid
Make a mass balance on node n, m, where
mass in=mass out at steady state
) ) )
)
g
+
A =

A
A
+
A
A
+
A
A
c c y k
c c
y
x D
c c
y
x D
c c
x
y D
m n c
m n m n
AB
m n m n
AB
m n m n
AB
,
, 1 , , 1 , , , 1
2 2
Convective mass-transfer
coefficient
Concentration
in the bulk fluid
Case 1
Setting Ax=Ay, rearranging and setting the resultant
equation equal to , the residual, thus we have:
m n N ,
)
m n
AB
c
m n m n m n m n
AB
c
N
D
x k
c c c c c
D
x k
,
, 1 , 1 , , 1
2 2
2
1
=

'
+

'

+
A
+ + +
A
+ g
Ax/2
c
n-1, m
c
n, m
c
n, m-1
c
n, m+1
Ax
Ay
k
c
surface
1. For convection at boundary
Case 2
)
m n
m n m n m n m n
N c c c c
,
, , 1 1 , 1 ,
2
2
1
= + +
+
c
n-1, m
c
n, m
c
n, m-1
c
n, m+1
Ax
Ay
insulated
(1.42-3)
2. For an insulated boundary
Case 3
3. For an exterior corner with convection at the
boundary
Ax
Ay
k
c
)
m n
AB
c
m n m n m n
AB
c
N
D
x k
c c c c
D
x k
,
, 1 , , 1
1
2
1
=

'
+

'

+
A
+ +
A
g
c
n-1, m
c
n, m
c
n, m-1
k
c
c
g
c
g
Case 4
4. For an interior corner with convection at the boundary
c
n-1, m
c
n, m+1
Ax
Ay
k
c
C
n+1, m
c
n, m-1
c
n, m
c
g
)
m n
AB
c
m n m n m n m n m n
AB
c
N
D
x k
c c c c c c
D
x k
,
, 1 , , 1 1 , , 1
3
2
1
=

'
+

'

+
A
+ + + +
A
+ + g
Boundary conditions with distribution
coefficient
The distribution coefficient is defined as:
m n
mL n
c
c
K
,
,
=
c
n,m
c
n,mL
k
c
solid
c
g
Concentration in the
liquid adjacent to the
surface
Concentration in the
solid adjacent to the
surface
Fig 1.42-5
Cont
Hence for boundary conditions with distribution
coefficient the equations are modified into the
following by substituting Kk
c
for k
c
, c
g
/K for c
g
.
)
m n
AB
c
m n m n m n m n
AB
c
N
D
x Kk
c c c c
K
c
D
x Kk
,
, 1 , 1 , , 1
2 2
2
1
=

'
+

'

+
A
+ + +

'
+

'

A
+
g
1. For convection at a boundary
Cont
)
m n
AB
c
m n m n m n
AB
c
N
D
x Kk
c c c
K
c
D
x Kk
,
, 1 , , 1
1
2
1
=

'
+

'

+
A
+ +

'
+

'

A

g
2. For an exterior corner with convection at the
boundary (see pg 13)
)
m n
AB
c
m n
m n m n m n m n
AB
c
N
D
x Kk
c
c c c c
K
c
D
x Kk
,
,
1 , , 1 1 , , 1
3
2
1
=

'
+

'

+
A

+ + + +

'
+

'

A
+ +
g
3. For an interior corner with convection at the boundary
(see pg 14)
Example 1
Numerical method for convection and steady state
diffusion
For the two-dimensional hollow solid chamber shown in
Fig. 1.42-6, determine the concentrations at the
nodes as shown at steady state. At the inside
surfaces the concentrations remain constant at
6.00x10
-3
kgmol/m
3
. At the outside surfaces the
convection coefficient k
c
= 2x10
-7
m/s and c
g
2.00x10
-
3
kgmol/m
3
. The diffusivity in the solid is D
AB
=1.0x10
-
9
m
2
/s. The grid size is Ax=Ay=0.005m. Also,
determine the diffusion rates per 1.0m depth. The
distribution coefficient K=1.0.
Ans: 2.555x10
-12
kgmol/s