ChE 123 Chemical Engineering Thermodynamics II

Determination of Activity Coefficients

UNIFAC Method

1. For each molecule, identify the groups and classify according to main group and subgroup. Count
the number of groups vk(i) and read Rk and Qk (Table 8-23).

2. Compute ri and qi for each molecule i.

(Summations are run for all groups k).

3. Compute i, i, and li for each molecule i.

(Summations are run for all molecules i.)

4. Compute lniC for each molecule i.

(Summations are run for all molecules i.)

5. For all possible combinations of m and n where m and n are main group numbers, read a mn from
(Table 8-24).

6. Compute mn where m and n are main group numbers.

7. Assign the main group mn to the subgroup mn.

8. For k(i), the residual activity coefficient of a group k in a reference solution containing only
molecules of type i:
a. Compute Xk(i), k(i) for each group in molecule i.

(Summations are run for all groups k in molecule i.)

 b. Compute ln k(i) for each group in molecule i.

(Summations are run for all groups k in molecule i.)

9. For k, the group residual activity coefficient:

a. Compute Xk, k for each group.

(Summation in the numerator is run for all molecules i.

Inner summation in the denominator is run for all molecules i. Outer summation in the denominator is
run for all groups k in the mixture.)

(Summation in the numerator is run for all groups k in the mixture.)

b. Compute ln k for each group.

(Summations are run for all groups k in the mixture.)

10. Compute lniR for each molecule i.

11. Compute lni for each molecule i.