Accuracy of the Difference Form

This file lets you check the accuracy of the one-step difference form of the Maxwell-Stefan equations for transport through a film. You do not need to do much: only to read the file, answer a question, and check how the accuracy varies with the driving force. The example we use is the ternary condenser in Figure 6.4. First we examine the one-step approximation, in which we write the MS-equations in the form with fluxes instead of velocities. boundary compositions
x1 := 0.2 x2 := 0.6 x3 := 0.2 c := 30 mol m
3 3 3 3 1

x1 := 0.40 x2 := 0.20 x3 := 0.40

total concentration transfer coefficients

k12 := 1 10 k13 := 3 10 k23 := 3 10

m s

We need the following auxiliary functions: average A ( x , y) := 0.5 ( x + y) difference D ( x , y) := y x bootstrap guess values
Given D ( x1 , x1) = D ( x2 , x2) = A ( x2 , x2) N1 A ( x1 , x1) N2 k12 c A ( x1 , x1) N2 A ( x2 , x2) N1 k12 c N1 = 0.015 N1' := N1 + + A ( x3 , x3) N1 A ( x1 , x1) N3 k13 c A ( x3 , x3) N2 A ( x2 , x2) N3 k23 c N2 = 0.045 N2' := N2 N3 := 0 N1 := 0 N2 := k12 c

N1 := Find ( N1 , N2) N2 These are renamed for later use:

Now the four-step approximation. We subdivide the film in four parts: | | | : : : : : : : : : | | |

Note that we have chosen the first and last positions to be and . For each part, the transfer coefficient is four times higher than that of the complete film. (This is because the film thickness is four times smaller.)

The one-step values of the fluxes are a good starting point; we do not need new guess values. Guess values for the intermediate compositions are:
x1 := x2 := x3 := 3 4 3 4 3 4 x1 + x2 + x3 + 1 4 1 4 1 4 x1 x2 x3 x1 := x2 := x3 := 2 4 2 4 2 4 x1 + x2 + x3 + 2 4 2 4 2 4 x1 x2 x3 x1 := x2 := x3 := 1 4 1 4 1 4 x1 + x2 + x3 + 3 4 3 4 3 4 x1 x2 x3

The transport relations have to be solved simultaneously, together with summation relations for the mole fractions:
Given D ( x1 , x1) = D ( x2 , x2) = A ( x2 , x2) N1 A ( x1 , x1) N2 4 k12 c A ( x1 , x1) N2 A ( x2 , x2) N1 4 k12 c + + A ( x3 , x3) N1 A ( x1 , x1) N3 4 k13 c A ( x3 , x3) N2 A ( x2 , x2) N3 4 k23 c

1 = x1 + x2 + x3 D ( x1 , x1) = D ( x2 , x2) = A ( x2 , x2) N1 A ( x1 , x1) N2 4 k12 c A ( x1 , x1) N2 A ( x2 , x2) N1 4 k12 c + + A ( x3 , x3) N1 A ( x1 , x1) N3 4 k13 c A ( x3 , x3) N2 A ( x2 , x2) N3 4 k23 c

1 = x1 + x2 + x3 D ( x1 , x1) = D ( x2 , x2) = A ( x2 , x2) N1 A ( x1 , x1) N2 4 k12 c A ( x1 , x1) N2 A ( x2 , x2) N1 4 k12 c + + A ( x3 , x3) N1 A ( x1 , x1) N3 4 k13 c A ( x3 , x3) N2 A ( x2 , x2) N3 4 k23 c

1 = x1 + x2 + x3 D ( x1 , x1) = D ( x2 , x2) = A ( x2 , x2) N1 A ( x1 , x1) N2 4 k12 c A ( x1 , x1) N2 A ( x2 , x2) N1 4 k12 c + + A ( x3 , x3) N1 A ( x1 , x1) N3 4 k13 c A ( x3 , x3) N2 A ( x2 , x2) N3 4 k23 c

R := Find ( N1 , N2 , x1 , x1 , x1 , x2 , x2 , x2 , x3 , x3 , x3) N1 := R0 N2 := R1 N1 = 0.013 N2 = 0.049

The ratios of the fluxes calculated according to the one and four step methods are:
N1' N1 = 1.154 N2' N2 = 0.914

The four-step solution is thought to be quite accurate. The driving forces in this example are very large; in most real problems they are smaller, and the one-step approximation will be more accurate. We see that the one-step method is adequate for most engineering purposes.

Finally it is interesting to have a look at the composition profiles in the film:

i := 0 .. 4 x10 := x1 x20 := x2 x30 := x3 z i := x11 := R2 x21 := R5 x31 := R8 i 4 x12 := R3 x22 := R6 x32 := R9 x13 := R4 x23 := R7 x33 := R10 x14 := x1 x24 := x2 x34 := x3

x1 i x2 i x3 i

hydrogen(3) ammonia (1)

water (2)

zi

Questions (a) The profiles are seen to be non-linear. Could you explain why they are curved as they are? It may be handy to keep Figure 6.5 in mind. (b) You can change the size of the driving force by modifying the values of x1, x2 and x3 in the beginning of the file. Note the ratios of the fluxes of the one-step and the accurate four-step method. Change the concentration differences to 0.1, 0.5 and 1.5 times the value used here and look how the accuracy of the one-step method varies.