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.
ASJC Scopus subject areas
- Physics and Astronomy(all)