Prediction of heats of mixing by group contribution methods

Author

William Walter Rupp, New Jersey Institute of Technology

Document Type

Thesis

Date of Award

5-30-1982

Degree Name

Master of Science in Chemical Engineering - (M.S.)

Department

Chemical Engineering and Chemistry

First Advisor

Dimitrios P. Tassios

Second Advisor

John E. McCormick

Third Advisor

R. P. T. Tomkins

Abstract

Three group contribution methods used to predict heats of mixing were tested: AGSM, UNIFAC with temperature dependent parameters and the modified UNIFAC of Skjold-Jor-gensen et al. The modified UNIFAC provided the best results and was adopted in this study. Primary parameters were obtained for ten groups with alkanes. The simultaneous correlation of cyclic and straight-chain alkanes gave poor results. Attempts to improve the error by changing the group area parameter for cyclic CH₂ failed.

A major problem in correlating the experimental data was the multiplicity of roots. The best set of parameters was obtained by using a grid approach for the initial parameters. The model can be used in the temperature range 0° to 100°C. 104 systems from the literature were tested of which 78 had a prediction error of less than 20 percent. High errors were observed for some isomers, and long-chain molecules.

Recommended Citation

Rupp, William Walter, "Prediction of heats of mixing by group contribution methods" (1982). Theses. 2029.
https://digitalcommons.njit.edu/theses/2029