Phase Equilibria of Mixtures Containing Chain Molecules Predicted through a Novel Simulation Scheme

Abstract

A new iterative Monte Carlo simulation scheme is presented for the efficient prediction of fluid-phase equilibria of mixtures containing long chain molecules. Using realistic molecular potentials, the high-pressure vapor-liquid and liquid-liquid equilibria of binary mixtures of ethane or ethylene with ${\mathrm{C}}_{16}$ to ${\mathrm{C}}_{40}$ normal alkanes are calculated. Excellent agreement between experimental data and molecular simulation is obtained in all cases.