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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)1848-1857
Number of pages10
JournalNihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
Volume79
Issue number805
DOIs
Publication statusPublished - 2013 Oct 14

Keywords

  • Cryogenic
  • Hydrogen
  • Molecular dynamics
  • Quantum effect
  • Thermal property

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanical Engineering

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