An analysis of the quantum effect on the thermodynamic and transport properties of cryogenic hydrogen using molecular dynamics method

2nd International Conference on Mathematical Modeling in Physical Sciences 2013

物理学;数学

Nagashima, Hiroki^1 ; Tsuda, Shin-Ichi^2 ; Tsuboi, Nobuyuki^3 ; Koshi, Mitsuo^4 ; Hayashi, A Koichi^5 ; Tokumasu, Takashi^1

Tohoku University, 2-1-1 Katahira, Aoba-ku, Miyagi, Sendai, Japan^1

Shinshu University, 4-17-1 Wakasato, Nagano, Nagano, Japan^2

Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku, Kitakyushu, Fukuoka, Japan^3

Yokohama National University, 79-7 Tokiwadai, Hodogaya, Kanagawa, Yokohama, Japan^4

Aoyama Gakuin University, 5-10-1 Fuchinobe, Chuo-ku, Kanagawa, Sagamihara, Japan^5

关键词: Classical mechanics;    Classical representation;    Hydrogen molecule;    Intermolecular interaction energies;    Molecular dynamics methods;    Molecular mechanism;    Path integral method;    Thermodynamic and transport properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/490/1/012160/pdf
DOI  :  10.1088/1742-6596/490/1/012160

来源: IOP

【 摘 要 】

In this paper, we have analysed an effect of quantum nature of the hydrogen molecule on its thermodynamic and transport properties using molecular dynamics (MD) method based on the path integral method. We performed NVE constant MD simulation and the quantum effect on the molecular mechanism was analysed. The simulation results were compared with experimental data. As a result, we clarified that the quantum nature makes the virial pressure larger than in classical mechanics and taking account the quantum nature makes smaller intermolecular interaction energy and larger repulsive force than classical representation. Besides, we have confirmed that the path-integral-based MD method well reproduces the thermal conductivity and quantum effect on the transport properties is also large.