COMPASS Force Field for 14 Inorganic Molecules, He, Ne, Ar, Kr, Xe, H₂, O₂, N₂, NO, CO, CO₂, NO₂, CS₂, and SO₂, in Liquid Phases

Abstract

As a part of the COMPASS force field development, a number of small inorganic molecules were parametrized for condensed-phase applications. Using a simple valence model coupled with Coulomb energy and Lennard-Jones 9−6 functional terms, the parameters were optimized to yield accurate prediction of structural, vibrational, and thermophysical properties for these molecules. Extended validation on liquid nitrogen (N2) and carbon dioxide (CO2) in normal and supercritical conditions demonstrates that the present force field is capable of predicting various thermophysical properties in a very broad range of experimental conditions.