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An Estimation of Thermodynamic and Transport Properties of Cryogenic Hydrogen Using Classical Molecular Simulation

[+] Author Affiliations
Hiroki Nagashima, Takashi Tokumasu

Tohoku University, Sendai, Miyagi, Japan

Shin-ichi Tsuda

Shinshu University, Nagano, Nagano, Japan

Nobuyuki Tsuboi

Kyushu Institute of Technology, Kitakyushu, Fukuoka, Japan

Mitsuo Koshi

University of Tokyo, Bunkyo, Tokyo, Japan

A. Koichi Hayashi

Aoyama Gakuin University, Sagamihara, Kanagawa, Japan

Paper No. AJK2011-36005, pp. 289-299; 11 pages
  • ASME-JSME-KSME 2011 Joint Fluids Engineering Conference
  • ASME-JSME-KSME 2011 Joint Fluids Engineering Conference: Volume 2, Fora
  • Hamamatsu, Japan, July 24–29, 2011
  • Conference Sponsors: Fluids Engineering Division
  • ISBN: 978-0-7918-4441-0
  • Copyright © 2011 by JSME


In this paper, we estimated the thermodynamic and transport properties of cryogenic hydrogen using classical molecular simulation to clarify the limit of classical method on the estimation of those properties of cryogenic hydrogen. Three empirical potentials, the Lennard-Jones (LJ) potential, two-center Lennard-Jones (2CLJ) potential, and modified Buckingham (exp-6) potential, and an ab initio potential model derived by the molecular orbital (MO) calculation were applied. Molecular dynamics (MD) simulations were performed across a wide density-temperature range. Using these data, the equation of state (EOS) was obtained by Kataoka’s method, and these were compared with NIST (National Institute of Standards and Technology) data according to the principle of corresponding states. Moreover, we investigated transport coefficients (viscosity coefficient, diffusion coefficient and thermal conductivity) using time correlation function. As a result, it was confirmed that the potential model has a large effect on the estimated thermodynamic and transport properties of cryogenic hydrogen. On the other hand, from the viewpoint of the principle of corresponding states, we obtained the same results from the empirical potential models as from the ab initio potential, showing that the potential model has only a small effect on the reduced EOS: the classical MD results could not reproduce the NIST data in the high-density region. This difference is thought to arise from the quantum effect in actual liquid hydrogen.

Copyright © 2011 by JSME
Topics: Simulation , Hydrogen



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