0309 低温水素の分子シミュレーションに対する古典的手法のアプローチ限界(OS302 ナノスケールの熱流動現象,オーガナイズドセッション)

概要

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In this paper, we clarified the limit of classical method on the molecular simulation 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) simulation across a wide density-temperature condition to obtain Equation Of State (EOS). Simulation results were compared with NIST 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 NIST data at the high density region. This distinction is considered to arise from the quantum effect of actual liquid hydrogen.
一般社団法人日本機械学会の論文
2010-10-29