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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
EditorsTheodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Zacharoula Kalogiratou, Theodore E. Simos, Theodore E. Simos, Theodore E. Simos
PublisherAmerican Institute of Physics Inc.
Pages950-953
Number of pages4
ISBN (Electronic)9780735412552
DOIs
Publication statusPublished - 2014 Oct 6
EventInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 - Athens, Greece
Duration: 2014 Apr 42014 Apr 7

Publication series

NameAIP Conference Proceedings
Volume1618
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

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

Keywords

  • Diffusivity
  • Hydrogen
  • Molecular Dynamics
  • Quantum Effect

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    Nagashima, H., Tsuda, S. I., Tsuboi, N., Koshi, M., Hayashie, A. K., & Tokumasu, T. (2014). A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase. In T. E. Simos, T. Monovasilis, T. E. Simos, Z. Kalogiratou, T. E. Simos, T. E. Simos, & T. E. Simos (Eds.), International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 (pp. 950-953). (AIP Conference Proceedings; Vol. 1618). American Institute of Physics Inc.. https://doi.org/10.1063/1.4897890