日本機械学会論文集B編
Online ISSN : 1884-8346
ISSN-L : 1884-8346
一般論文
経路積分セントロイド分子動力学法による水素の量子性がp-V-T関係に与える影響の解析
永島 浩樹津田 伸一坪井 伸幸越 光男林 光一徳増 崇
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2013 年 79 巻 805 号 p. 1848-1857

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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.

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© 2013 一般社団法人 日本機械学会
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