Molecular dynamics studies of Lennard-Jones liquid mixtures. IV. Further calculation on the behavior of one different particle as a model of real fluid systems

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Abstract
Molecular dynamics calculation has been made on Lennard‐Jones liquid mixtures containing 107 solvents and one solute, the attractive term, size, and mass of which are all different from those of solvent for the purpose of simulating real fluid system. The results were compared with those of our previous studies to discuss which factor is effective in determining static and dynamic properties. It was found that, although the position of the first peak of the solvent–solute radial distribution function g12 is primarily dependent on the size of the solute, its height is much influenced by the strength of the attractive term. The attractive term and mass have also a small but nonnegligible effect on the velocity autocorrelation function and diffusion coefficient. A comparison of the present results with the diffusivity in real fluid systems has also been made.