Abstract
In this study, the reliability of classical molecular dynamics (MD) method to thermodynamic properties of cryogenic hydrogen was investigated. The Lennard-Jones (LJ) potential, 2-Center Lennard-Jones (2CLJ) potential and modified Buckingham (exp-6) potential were applied for this investigation. MD calculations were conducted at a wide density-temperature range. The Equation of State (EOS) obtained by the MD results was calculated using Kataoka’s method, and they were compared with NIST (National Institute of Standards and Technology) data. As a result, it was confirmed that the thermal properties obtained by MD results can reproduce the NIST data at gas phase, while it cannot at liquid phase and around its critical point. These distinctions are considered to arise from the manybody effect or quantum effect of actual hydrogen liquid.
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