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DOI: 10.1615/ICHMT.2014.IntSympConvHeatMassTransf.360
pages 491-499

Hiroki Nagashima
Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi, Japan

Shin-ichi Tsuda
Shinshu University, 4-17-1 Wakasato, Nagano, Nagano, Japan

Nobuyuki Tsuboi
Kyushu Institute of Technology

Mitsuo Koshi
Yokohama National University, 79-7 Tokiwadai, Hodogaya, Yokohama, Kanagawa, Japan

A. Koichi Hayashi
Department of Mechanical Engineering, Aoyama Gakuin University, Kanagawa, Japan

Takashi Tokumasu
Institute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi, Japan


In this paper the quantum effect of hydrogen molecule on its transport property is analyzed. Especially thermal conductivity of liquid hydrogen is evaluated using Molecular Dynamics (MD) method. Since the usual classical MD method cannot reproduce the quantum effect of hydrogen molecule, the path integral centroid MD (CMD) method [Cao and Voth 1999] is applied for the analysis. Non-equilibrium MD (NEMD) simulation method in which a heat flux is generated artificially in a system is used for the calculation of thermal conductivity to find out the quantum effect on the molecular mechanism of the energy transport. The thermal conductivity is derived by the Fourier's law using the heat flux and temperature gradient. The calculation results are compared with those of classical MD results and experimental data. As a result, it is confirmed that taking account of the quantum effect produces the smaller thermal conductivity than classical MD case, whose tendency corresponds to the experimental data. Moreover, from a comparison of the molecular mechanism of the energy transport, it is clarified that the potential energy transport by molecular motion and the energy transport by intermolecular interaction decrease by the quantum effect of hydrogen molecule. The difference of energy transport mechanism can be considered to be caused by the change of the intermolecular interaction of hydrogen molecule due to the quantum effect.

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