PHASE-EQUILIBRIA OF MIXTURES CONTAINING CHAIN MOLECULES PREDICTED THROUGH A NOVEL SIMULATION SCHEME

A new iterative Monte Carlo simulation scheme is presented for the eff icient prediction of fluid-phase equilibria of mixtures containing lon g chain molecules. Using realistic molecular potentials, the high-pres sure vapor-liquid and liquid-liquid equilibria of binary mixtures of e thane or ethylene with C-16 to C-40 normal alkanes are calculated. Exc ellent agreement between experimental data and molecular simulation is obtained in all cases.