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.
|Number of pages||4|
|Journal||Physical Review Letters|
|Publication status||Published - 1998|
ASJC Scopus subject areas
- Physics and Astronomy(all)