Molecular Dynamics Simulation of Phase Separation in Lennard-Jones Liquids

概要

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The progress of the liquid-liquid phase separation phenomenon has been investigated by very large scale molecular dynamics simulation for two component three dimensional system. Lennard-Jones potential is used and the concept of Bragg-Williams approximation is introduced to this potential. The phase separation process is traced by monitoring snapshot pictures of the configuration of atoms and the energy change of the system. The phase separation rapidly progresses at lower temperature and the small potential depth between different species. The phase separation does not occur at 300K. The domain growth rate caused by phase separation becomes slow and the interface roughness and the mutual solubility increase with increasing temperature of the system. The non-collective single particle motion is analyzed by the velocity autocorrelation function (VACF) and its power spectra. The self diffusion coefficients are calculated.molecular dynamics (MD)phase separationliquiddiffusioninterface energy
東北大学の論文
1996-03-22