Molecular Simulation of α-Olefins Using a New United-Atom Potential Model: Vapor−Liquid Equilibria of Pure Compounds and Mixtures

Abstract

A new united atom potential model was developed for the vapor−liquid phase equilibrium of α-olefins ranging from 1-butene to 1-octene. The vapor pressure, normal boiling point, second virial coefficient, heat of vaporization, and structure were calculated with the new model, over a wide temperature range, and compared to experimental data. Critical constants of pure components were reproduced satisfactorily. Furthermore, this model was used to calculate the 1-butene−n-hexatriacontane and 1-hexene−n-hexatriacontane mixture phase equilibria at high pressure. Pressure-composition phase diagrams and lower critical solution temperature curves were constructed and compared to limited literature experimental data and predictions from an equation of state.