Development of the Wilson Functional Activity Coefficient (Wilson -FAC) Model Using High - Quality VLE Data

The activity coefficient is essential for phase equilibria calculations, so that various models have been developed, including empirical, correlative, predictive, and pure predictive models. This study introduces the Wilson Functional Activity Coefficient (Wilson -FAC), a predictive group contribution model based on the Wilson model. It utilizes high-quality vapor-liquid equilibrium (VLE) data to optimize interaction parameters. Thermodynamic consistency is ensured through several tests, including Herington, Van Ness, and infinite dilution tests. Interaction parameters for ۵۰ main groups across ۱۳۷ molecules were optimized using the MATLAB fminsearch function. It effectively manages a variety of binary systems, including ideal, positive, and negative deviations from Raoult’s law, and azeotropic systems. Additionally, this model accurately predicts phase equilibria for multi-component mixtures.

کلیدواژه ها:

Wilson -FAC ، Activity coefficient ، Vapor-liquid equilibrium ، Interaction parameters