MOLECULAR SIMULATION OF LIQUID-LIQUID EQUILIBRIA FOR LENNARD-JONES FLUIDS

In this work, the liquid-liquid phase behavior of Lennard-Jones fluids was simulated by a Gibbs ensemble Monte Carlo (GEMC) method. To improve the convergence of simulation on such high-density systems, an ''Internal Identity Interchange'' move was proposed and added to the original GEMC method. Five binary mixtures were designed to examine the effects of various molecular parameters on the immiscibility of the two coexistence liquid phases. To study the influences of the two cross-molecular parameters (epsilon12 and sigma12) on the immiscibility of the coexistence liquid phases, the Lorentz-Berthelot combining rules were linearly scaled through multiplication by two constants.