COMPASS Force Field for 14 Inorganic Molecules, He, Ne, Ar, Kr, Xe, H 2 , O 2 , N 2 , NO, CO, CO 2 , NO 2 , CS 2 , and SO 2 , in Liquid Phases

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 (N 2 ) and carbon dioxide (CO 2 ) 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.