Departmental Bulletin Paper 定圧分子動力学法によるLennard-Jones系の相平衡

山田, 祐理  ,  片岡, 洋右

29pp.76 - 82 , 2015-04-01 , 法政大学情報メディア教育研究センター
Constant-pressure molecular dynamics simulations (NpH-MD) are performed to obtain phase equilibria of a Lennard-Jones (LJ) system. As we have already reported, an elongated cuboid unit cell containing a fcc crystal and a vacuum/liquid domain provides two-phase equilibria by NpH-MD. In this paper, we report the present situation of investigation about the relaxation process in the low pressure and the orientation of the crystal phase in the initial configuration.Keywords : Molecular Dynamics, Lennard-Jones System, Phase Equilibrium, Phase Diagram

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