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


T Spyriouni, I Economou, D Theodorou

Physical Review Letters (1998) vol. 80 (20) pp. 4466-4469

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 C₁₆ to C₄₀ normal alkanes are calculated. Excellent agreement between experimental data and molecular simulation is obtained in all cases.