Phase Equilibria of Mixtures Containing Chain Molecules Predicted through a Novel Simulation Scheme Academic Article uri icon


  • 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. © 1998 The American Physical Society.

author list (cited authors)

  • Spyriouni, T., Economou, I. G., & Theodorou, D. N.

citation count

  • 39

publication date

  • May 1998