ENTHALPY OF HYDRATION AND PARTIAL MOLAR SPECIFIC VOLUME AS CRITERIA FOR EVALUATION OF INTERMOLECULAR POTENTIALS - NPT-ENSEMBLE MONTE-CARLO CALCULATIONS FOR DILUTE NEON IN WATER

NPT-ensemble Monte Carlo simulations on dilute aqueous solutions of ne on are performed using a number of different intermolecular potentials . The enthalpy of hydration and the partial molar specific volume are shown to be more sensitive to the details of the interaction potential than is the free energy. The importance of the use of a wide range of thermodynamic data in discriminating between potential surfaces is st ressed. Our results differ from those obtained previously for the MCY potential using the NVT ensemble, verifying that properties are insens itive to the water-water potential used.