@inproceedings{26daa6b16bc44ec98e9107f56b6736d9,
title = "A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase",
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.",
author = "Hiroki Nagashima and Tsuda, {Shin Ichi} and Nobuyuki Tsuboi and Mitsuo Koshi and Hayashie, {A. Koichi} and Takashi Tokumasu",
year = "2014",
month = oct,
day = "6",
doi = "10.1063/1.4897890",
language = "English",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics Inc.",
pages = "950--953",
editor = "Simos, {Theodore E.} and Theodore Monovasilis and Simos, {Theodore E.} and Zacharoula Kalogiratou and Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.}",
booktitle = "International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014",
note = "International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 ; Conference date: 04-04-2014 Through 07-04-2014",
}