A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

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

研究成果: Conference contribution

1 被引用数 (Scopus)

抄録

In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.

本文言語English
ホスト出版物のタイトルInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
編集者Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Zacharoula Kalogiratou, Theodore E. Simos, Theodore E. Simos, Theodore E. Simos
出版社American Institute of Physics Inc.
ページ950-953
ページ数4
ISBN(電子版)9780735412552
DOI
出版ステータスPublished - 2014 10 6
イベントInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 - Athens, Greece
継続期間: 2014 4 42014 4 7

出版物シリーズ

名前AIP Conference Proceedings
1618
ISSN(印刷版)0094-243X
ISSN(電子版)1551-7616

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
国/地域Greece
CityAthens
Period14/4/414/4/7

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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