Departmental Bulletin Paper 温度一定の分子動力学法によるアルゴンの融解曲線

片岡, 洋右

32pp.7 - 10 , 2018-06-01 , 法政大学情報メディア教育研究センター
Melting curve of argon was calculated by constant temperature molecular dynamics simulations. Lennard-Jones potential function was assumed. The initial configuration was consisted with solid part and liquid part. By this initial configuration, the total molecular dynamics length 1e6 steps was enough to obtain the thermodynamic equilibrium state. The melting point was obtained as solid-liquid co-existent state. The total number of molecules on the basic cell was 2592. The shape of the basic cell was rectangular parallelepiped. The cut-off distance was the half of the short cell length. The melting curve was consistent with the result by free energy calculations. The surface tension was also calculated.

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