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

Research output: Contribution to journalConference article

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Article number012160
JournalJournal of Physics: Conference Series
Volume490
Issue number1
DOIs
Publication statusPublished - Jan 1 2014
Externally publishedYes
Event2nd International Conference on Mathematical Modeling in Physical Sciences 2013, IC-MSQUARE 2013 - Prague, Czech Republic
Duration: Sep 1 2013Sep 5 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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