PHASE-EQUILIBRIUM OF QUANTUM FLUIDS FROM SIMULATION - HYDROGEN AND NEON

A detailed derivation of a new method for directly computing phase equ ilibria for quantum fluids is presented. This method is a combination of the path integral formalism with the Gibbs ensemble technique. We u se this path integral Gibbs ensemble Monte Carlo method to calculate t he vapor-liquid phase diagrams of hydrogen and neon from simulation. A greement with experimental data is very good. The thermodynamic proper ties of neon and hydrogen are computed over a wide range of temperatur es and pressures. The densities and energies from the simulations are in excellent agreement with literature data, Three different parameter sets for the Lennard-Jones (LJ) neon potential are evaluated by compa ring simulation results with experimental data. The Silvera-Goldman po tential and Buch LJ potential for hydrogen are evaluated against data on the 100 MPa, 1 GPa, and 2 GPa isobars. (C) 1997 Elsevier Science B. V.