定エネルギー法および定温法分子動力学によるアルゴンの3重点
キーワード:
Triple Point,
Argon,
Constant Energy Molecular Dynamics,
Constant Temperature Molecular Dynamics,
Lennard-Jones Potential
2023 年 38 巻 p. 9-13
詳細
2023 年 38 巻 p. 9-13
Triple point of argon was estimated by constant energy and constant temperature molecular dynamics. The basic cell was cubic, where the central part was lattice at the initial stage. The number of molecules in the basic cell was 6912. The Lennard-Jones potential function was assumed. The pressure and potential energy were obtained as functions of temperature. The triple point was assigned by atomic configuration, potential energy and pressure. The estimated triple point temperature and pressure were reasonable compared with experimental data.
