Assessment and Ranking of Difluoromethane (R32) and Pentafluoroethane (R125) Interatomic Potentials Using Several Thermophysical and Transport Properties Across Multiple State Points

This project contains thermodynamic and transport properties obtained from
classical Molecular Dynamics (MD) simulations of difluoromethane (R32) and
pentafluoroethane (R125) using several force fields (FFs). These FFs were previously obtained using a
Machine Learning Directed (MLD) methodology to tune the FF parameters to match vapor-liquid (VLE) equilibrium properties.

The properties included in this dataset are thermal conductivity, viscosity, self-diffusivity, liquid density, isobaric heat capacity, isochoric heat capacity,
thermal expansivity, thermal pressure coefficient, isothermal compressibility, speed of sound,
Joule-Thomson coefficient and radial distribution functions. Experiments were used
as a reference to recommend an overall best FF for each of these molecules.