T0501-2-5 低温水素の熱物性に対する分子間ポテンシャルモデルの影響([T0501-2]マイクロ・ナノスケールの熱流体現象(2))

Abstract

In this paper, we investigated the effect of intermolecular potential model on thermodynamic properties of cryogenic hydrogen. We applied three empirical potential models and one ab-initio potential which was derived by Molecular Orbital (MO) calculation. We performed NVE constant Molecular Dynamics (MD) calculation to obtain Equation Of State (EOS). Calculation results were compared with NIST data using the principle of corresponding date. As a result, it was confirmed that every potential showed the same tendency and cannot reproduce NIST data at the high density region.