Simulation of Vapor−Liquid Equilibria for Alkane Mixtures

Abstract

A newly proposed united-atom force field is used to predict the phase behavior of binary mixtures of long and short alkanes over wide ranges of temperature and pressure. Given the chemical similarity of the components, no adjustable binary parameters are introduced. In general, agreement with experiment is satisfactory. Two commonly used equations of state are also used to describe experimental coexistence curves. In the absence of binary data, it is found that molecular simulations provide a fairly reliable means of estimating thermodynamic properties for the highly asymmetric mixtures of short and long alkanes studied in this work.