Journal of Chemical Physics, Vol.105, No.6, 2424-2428, 1996
Prediction of Liquid-Liquid Phase-Equilibria of He+h-2 Mixtures by NPT Molecular-Dynamics Simulations
Thermodynamic quantities of the classical He+H-2 mixtures were simulated in the isothermal-isobaric ensemble at T=300 K, P=54 kbar, and several concentrations. The chemical potentials were extrapolated in three directions (T,P,x) with their derivatives calculated by the energy difference method in combination with a modified Kirkwood-Buff fluctuation theory. The phase equilibria at different pressures and temperatures were successfully determined.
Keywords:TEST PARTICLE METHOD;MONTE-CARLO SIMULATION;THERMODYNAMIC PROPERTIES;COMPUTER-SIMULATION;PARTIAL ENTHALPIES;FLUID-FLUID;ENSEMBLE;SYSTEM;INTEGRALS