A Model For Predicting The Behavior Of Acetone-Ethanol-Hexane System Through Group Contribution Methods And VLE Modeling.

Thermodynamic models have been developed for isobaric and isothermal ternary system acetone-ethanol-hexane vapor liquid equilibria (VLE) data. The boiling point, melting point, and heat capacity of the system were estimated through Group Contribution Methods (GCMs) and the application of summability relations. The Peng-Robinson Equation of State (PREOS), Redlich Kwong (RKEOS), and Soave-Redlich Kwong (SRKEOS) were utilized in the calculations of fugacity and fugacity coefficients of the components in the system. The Non-Random Two-Liquid (NRTL), Wilson, Universal Quasi-Chemical (UNIQUAC), and UNIQUAC Functional-Group Activity Coefficients (UNIFAC) models were used in predicting the activity coefficients and in the determination of the bubble point and dew point pressures and temperatures. All the models used in comparing the experimental and calculated activity coefficients appeared to be satisfactory and in good agreement for all the data but among these models UNIFAC and Wilson models exhibited the best fit for 42 total data points based on the regression analyses used namely R2, adjusted R2, SSE, and RMSE. The UNIFAC model also performed exceptionally well when it comes to calculating bubble point and dew point temperatures and pressures. A modified activity coefficient model (MACM) was also formulated and applied to various ternary systems where the results exhibited comparable results to the existing models. [ABSTRACT FROM AUTHOR]