抄録
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.
| 元の言語 | 英語 |
|---|---|
| 記事番号 | 012160 |
| ジャーナル | Journal of Physics: Conference Series |
| 巻 | 490 |
| 発行部数 | 1 |
| DOI | |
| 出版物ステータス | 出版済み - 1 1 2014 |
| 外部発表 | Yes |
| イベント | 2nd International Conference on Mathematical Modeling in Physical Sciences 2013, IC-MSQUARE 2013 - Prague, チェコ共和国 継続期間: 9 1 2013 → 9 5 2013 |
Fingerprint
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
これを引用
An analysis of the quantum effect on the thermodynamic and transport properties of cryogenic hydrogen using molecular dynamics method. / Nagashima, Hiroki; Tsuda, Shinichi; Tsuboi, Nobuyuki; Koshi, Mitsuo; Hayashi, A. Koichi; Tokumasu, Takashi.
：: Journal of Physics: Conference Series, 巻 490, 番号 1, 012160, 01.01.2014.研究成果: ジャーナルへの寄稿 › Conference article
}
TY - JOUR
T1 - An analysis of the quantum effect on the thermodynamic and transport properties of cryogenic hydrogen using molecular dynamics method
AU - Nagashima, Hiroki
AU - Tsuda, Shinichi
AU - Tsuboi, Nobuyuki
AU - Koshi, Mitsuo
AU - Hayashi, A. Koichi
AU - Tokumasu, Takashi
PY - 2014/1/1
Y1 - 2014/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84896979582&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84896979582&partnerID=8YFLogxK
U2 - 10.1088/1742-6596/490/1/012160
DO - 10.1088/1742-6596/490/1/012160
M3 - Conference article
VL - 490
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
SN - 1742-6588
IS - 1
M1 - 012160
ER -