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

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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 C-16 to C-40 normal alkanes are calculated. Excellent agreement between experimental data and molecular simulation is obtained in all cases.