J054052 古典的分子シミュレーションを用いた低温水素の熱物性解析([J05405]マイクロ・ナノスケールの熱流体現象(5))

概要

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We conducted an analysis of thermodynamic property of cryogenic hydrogen using classical molecular dynamics. Especially, we investigated the effect of intermolecular potential model on thermodynamic and transport 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). Moreover, we investigated transport coefficients (viscosity coefficient, diffusion coefficient and thermal conductivity) using Green-Kubo method. Simulation results were compared with NIST data using the principle of corresponding state. As a result, it was confirmed that every potential showed the same tendency and cannot reproduce NIST data at the high density region.
一般社団法人日本機械学会の論文
2011-09-11