Many-Body effects in some thermodynamic properti es of CF۴, CF۴-Ar, and CF۴-CH۴ using HFD-like potentials from molecular dynamic s simulation

Theoretical calculations and computer si mulations, usually applied for the p rediction of bulk prope rties, still prefer small, highly symmetric molec ules, like CF۴, for their investigation s. The purpose of the present paper is to perform Molecular dynamics (MD) si mulation to o btain pressu re and self-diffusion co efficient of fluid carbon tetrafluoride using the two-body HFD-like potential of Goharshadi et al. [۱]. W e have also obtained pressure of C F۴-Ar and CF۴-CH۴ fluid mixtur es at a given temperature and different densities using the ab initio potential of Vayner et al. [۲] and the inversion potential of Clifford et al. [۳], respectively. To take many-body forces into account, three-bo dy potential of Hauschild and Praus nitz [۴] has been used with the two-body potentials of thes e systems. The MD simu lation of carbon tetraflu oride has been also used to determi ne a new eq uation of state.

Keywords:

HFD-like potential , Many-body interaction , Mol ecular dynamics simulation , Equation of state , Self-diffusion coefficie nt