Many-Body effects in some thermodynamic properties of CO۲, CO۲-Ar, and CO۲-CH۴ from molecular dynamics simulation

Carbon dioxide has been widely studied via comput er simulatio n techniques for the pas t few decades due to its importance in both indu strial applications andenviro nmental issues [۱].The purpose of the present paper is to perform Molecular dynamics (MD) si mulation to o btain pressu re and self-diffusion c oefficient of fluid carbon dioxide using the two-body HF D-like potential of Abbaspour and Goharshadi [۲]. We have also obtai ned pressure of CO۲-Ar and CO۲-C H۴ fluid m xtures at a given tempe rature and different den sities using the ۳A mo del of Houg h and Howard [۳] and a b initio potential of Oa kley and W heatley [۴], respectively. To take m any-body forces into account, three-body pote ntial of Ha uschild and Prausnitz [۵ ] has been used with the two-body potentials of these s ystems. The MD simu lation of carbon dioxid e has been also used to determine a new equation of state.

کلیدواژه ها:

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