MONTE-CARLO SIMULATION OF LIQUID-AMMONIA AND AN EVALUATION OF THE THERMODYNAMIC PROPERTIES - THE COMPARATIVE-STUDY OF NH3, H2O, AND HF

Monte Carlo (MC) simulation was done for liquid ammonia using the potential function expressed by the intermolecular overlap integrals and fractional point charges on the atoms. Thermodynamic properties were estimated using a partition function whose parameters are obtained by referring the results of the MC simulation. The calculated thermodynamic properties were examined by the physically meaningful interaction terms. A comparative study with NH3, H2O, and HF was done and a new index proposed to characterize the liquid with hydrogen bondings.