SIMULATION OF VAPOR-LIQUID-EQUILIBRIA FOR ALKANE MIXTURES

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 com ponents, no adjustable binary parameters are introduced. In general, a greement 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 pr ovide a fairly reliable means of estimating thermodynamic properties f or the highly asymmetric mixtures of short and long alkanes studied in this work.