Molecular dynamics study of diffusion of different inert gases like neon and argon in water at different temperatures

摘要

Molecular dynamics study of a binary mixture of inert gases like neon and argon in SPC/E water, with the solute mole fraction of 0.023 have been accomplished at temperatures 288, 293, 298, 303, 308 and 313 K. The solventsolvent, solutesolute and solutesolvent radial distribution functions have been estimated. The waterwater radial distribution function has been found to agree well with the experimental value. Self-diffusion coefficients of both solvent and solutes have been determined by means of respective mean square displacement (MSD) curves using the Einstein's relation. The obtained values for the self-diffusion coefficients of these gases and solvent SPC/E water is found to agree well with available experimental values. The binary diffusion coefficients of these gases in water have then been estimated by using the Darken's relation. The temperature dependence of the diffusion coefficients has also been analyzed. The temperature dependence of estimated values of self-diffusion coefficients of water have been found to obey the Arrhenius relation. Self-diffusion coefficient of neon and argon is found to vary with the temperature according as Arrhenius relation.