A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia

Abstract

A new optimized effective pair potential model is proposed, which is appropriate for the prediction of thermodynamic properties of fluid ammonia including vapour—liquid coexistence data. The phase behaviour is determined using a recently developed version of the Gibbs ensemble Monte Carlo method. Furthermore, liquid structure characteristics, the dielectric constant and supercritical properties are determined by Monte Carlo simulations in the isothermal—isobaric ensemble. The second virial coefficient of the pair potential model is calculated over a broad range of temperature. All properties are compared with experimental data or results of a multi-parameter equation of state for ammonia. The new model is found to yield coexistence properties and second virial coefficients in good agreement with experimental data and the results of the equation of state, respectively.