分子動力学シミュレーションによるアルゴンのポテンシャルエネルギーと圧力の揺らぎ

抄録

The fluctuation of potential energy and pressure of argon were studied by molecular dynamics simulation in canonical ensemble. Pressure was written as sum of the ideal gas term and the interaction one. The interaction term fluctuated by a large scale in the condensed phase. The convergence characters were examined as functions of N, where N is the number of molecules in the basic cell.