MP-1 低温水素の熱物性評価に関する分子動力学的研究(ポスターセッション)

Abstract

In this paper, we conducted estimation of thermodynamic and transport properties of cryogenic hydrogen using classical Molecular Dynamics (MD) method. We applied three empirical potential models and one ab initio potential which was derived by Molecular Orbital (MO) calculation. We performed NVE constant MD simulation across a wide density-temperature condition to obtain Equation Of State (EOS) and transport coefficients. Simulation results were compared with experimental data using the principle of corresponding states. As a result, it was confirmed that the effect of intermolecular interaction on the principle of corresponding states is small and cannot reproduce the experimental data at the high density region. This distinction is considered to arise from the quantum effect of actual liquid hydrogen.