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

Hiroki Nagashima, Shin Ichi Tsuda, Nobuyuki Tsuboi, Mitsuo Koshi, A. Koichi Hayashi, Takashi Tokumasu

研究成果: Contribution to journalConference article

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抜粋

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
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 20139 5 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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