Simulation of N۲-CO mixture using an a b initio p otential an d study of thermodi ffusion phenomena

Introducing the molecular mechanism, for instance through non-equilibriummol ecular dynam ics simulations, has si gnificantly c hanged ourknowledge of the trans port properties of dense fluids [۱]. The effect of systematicvariation of molecular parameters on the thermal diffusion factor insomemixtu res of real gases and alkanes has been inve stigated by some author s[۲]. By utilizing the results of molecular dynamics, an explanationin term s of contributions to th e microscop ic heat fluxes has been proposed.

کلیدواژه ها:

Simulation ، Ab InitioPotential ، Molercular Dynamic ، Tr ansport Property