An estimation of thermodynamic and transport properties of cryogenic hydrogen using classical molecular simulation

Hiroki Nagashima, Takashi Tokumasu, Shin Ichi Tsuda, Nobuyuki Tsuboi, Mitsuo Koshi, A. Koichi Hayashi

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

Abstract

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.

Original languageEnglish
Title of host publicationASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011
Pages289-299
Number of pages11
DOIs
Publication statusPublished - 2011 Dec 1
EventASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011 - Hamamatsu, Japan
Duration: 2011 Jul 242011 Jul 29

Publication series

NameASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011
Volume2

Other

OtherASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011
CountryJapan
CityHamamatsu
Period11/7/2411/7/29

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes

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  • Cite this

    Nagashima, H., Tokumasu, T., Tsuda, S. I., Tsuboi, N., Koshi, M., & Hayashi, A. K. (2011). An estimation of thermodynamic and transport properties of cryogenic hydrogen using classical molecular simulation. In ASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011 (pp. 289-299). (ASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011; Vol. 2). https://doi.org/10.1115/AJK2011-36005