An analysis of quantum effect on the p-V-T relation of cryogenic hydrogen using centroid molecular dynamics method

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

研究成果: Contribution to journalArticle査読

抄録

In this paper, we conducted analysis of p-V-T relation of cryogenic hydrogen using classical Molecular Dynamics (MD) and path integral Centroid MD (CMD) method to understand an effect of quantum nature of hydrogen molecules. We performed NVE constant MD simulation across a wide density-temperature region to obtain an Equation Of State (EOS). Simulation results were compared with experimental data. As a result, it was confirmed that classical MD cannot reproduce the experimental data at the high density region. On the other hand, CMD well reproduces the thermodynamic properties of liquid hydrogen. Moreover, it was clarified that taking the quantum effect into account makes repulsion force larger and the potential well smaller. Because of this mechanism, the intermolecular interaction of hydrogen diminishes and the virial pressure increases.

本文言語英語
ページ(範囲)1848-1857
ページ数10
ジャーナルNihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
79
805
DOI
出版ステータス出版済み - 2013
外部発表はい

All Science Journal Classification (ASJC) codes

  • 凝縮系物理学
  • 機械工学

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