ENCH

427 Assignment Part-2

Posted: November 26, 2014

Due Date: Wednesday Dec 03 , 2014

Objectives (Part-2)

To use Thermosolver software to predict the behavior of VLE for mixtures

To apply Peng Robinson EOS for fugacity calculations for mixtures
To understand how activity coefficients can be computed from the VLE data
To understand how excess Gibbs energy is determined from VLE data.
To assess the fit of activity coefficient models to the excess Gibbs energy data



Problem Description
Refer to the journal paper by Fredenslund and Mollerup (J. Chem. Soc., Faraday Trans. 1,
1974,70, 1653-1660) reported VLE data for CO2-C2H6 mixtures. The paper can be
downloaded from the following link:
http://pubs.rsc.org/en/Content/ArticleLanding/1974/F1/f19747001653#!divAbstract
if one is using UofC IP address.

1. Prediction of vapour phase composition and total pressure using Thermosolver
software
(a) Refer to the VLE data at T= - 10C or 263.15K in Table 1. For each liquid phase
composition, i.e. xCO2 = 0.00, 0.045, 0.165,0.937, 1.00 determine the predicted yi
and P.
Go to Bubble Point/Dew Point Calculations option of Thermosolver
Select Yi,P button
Add the two species, CO2 and C2H6
Then, select the option Psat . ! .exp (..) for pure liquid fugacity
Selection ! for fugacity coefficient
Select i =1 activity coefficient
Set the temperature to T=263.15K
Solve for the unknowns, i.e. Yi and P


(b) Report a Table of xCO2_data, P_data, P_predcited, yCO2_data, yCO2_predicted.
Include columns for percentage error in yCO2 and P
(c) On a single graph, generate and compared the P-x-y plots for given data in the
paper and for that obtained from calculations.

Instructor: Dr. Kunal Karan

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ENCH 427 Assignment Part-2

Posted: November 26, 2014

Due Date: Wednesday Dec 03 , 2014

2. Calculations of fugacity coefficient, activity coefficient and excess gibbs energy

(a) Using Fugcaity Coefficient Solver of the Thermosolver software, determine the
fugacity coefficient ! for both CO2 and C2H6 at T=-10C or 263.15K at each of the
specified compositions in Table 1.
(b) For each composition, calculate and activity coefficients based on the equi-fugacity
rule, i.e.

! ! = ! ! !!"#

(c) Calculate excess Gibbs energy from the calculated activity coefficients calculated in
part (b). Report the activity coefficients and excess gibbs energy for the whole range
of composition for T=-10C or 263.15K in a tabular form.


3. Fitting VLE data to activity coefficient models

Choose models for gE parameter fitting
Import/copy VLE data. Save the data
Fit van Laars model to the data
Report the coefficients

(a) Use the van Laar coefficients to compute excess gibbs energy
Use the activity coefficients obtained in 2(d) to compute excess gibss energy
(b) Plot and compare excess gibss energy versus xCO2 from 3(a) and from 2(c) Comment
on the differences. (Why the differences? What assumptions were made in each
model?)

Instructor: Dr. Kunal Karan

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