Molecular dynamics simulations of atomic transport of hard sphere fluids: A verification of Speedy's equation for the self-diffusion of hard sphere fluids
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Mitsubishi Research Institute Inc
Mitsubishi Research Institute Inc
National Space Development Agency of Japan
National Space Development Agency of Japan
出版者
宇宙開発事業団
出版者(英)
National Space Development Agency of Japan (NASDA)
The molecular dynamics simulation of simple liquid metals was carried out in order to clarify the mechanism of mass transfer in liquids. In the molecular dynamics simulation, the validity of Speedy et al's formula for self-diffusion of hard sphere fluids was studied. Equations in non-dimensional forms were written for numerical modeling of hard sphere fluid. Packing fraction, diffusion coefficient, Enskog's formula and Speedy's formula were defined respectively. The back scattering factor was calculated based on the diffusion coefficient and Enskog's formula. The hard sphere system behaves as a liquid or a solid depending on the packing fraction. Transition state between liquid and solid is found not to depend on only the packing fraction but also on the initial conditions. The transition state was discussed based on Boublik-Nozbeda equation, and the validity of the present molecular dynamic simulation was shown. The liquid structure of the hard sphere system was evaluated in the form of radial distribution function. The structure of present hard sphere system seems to be liquid like and there exists a specific oscillation in liquid phase. The dependence of the non-dimensional diffusion coefficient and the back scattering factor on packing fraction was calculated. The diffusion coefficient agreed with the Speedy's formula over the packing fraction range 0.05 to 0.45.