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

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.
Authors:
;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi (Japan)
  2. Shinshu University, 77-7 Minamibori, Nagano, Nagano (Japan)
  3. Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku, Kitakyushu, Fukuoka (Japan)
  4. Yokohama National University, 79-7 Tokiwadai, Hodogaya, Yokohama, Kanagawa (Japan)
  5. AoyamaGakuin University, 5-10-1 Fuchinobe, Chuo-ku, Sagamihara, Kanagawa (Japan)
Publication Date:
OSTI Identifier:
22307967
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DIFFUSION; HYDROGEN; KINETIC ENERGY; KUBO FORMULA; LIQUIDS; MOLECULAR DYNAMICS METHOD; MOLECULES; PATH INTEGRALS; POTENTIALS; TEMPERATURE DEPENDENCE