T0501-3-1 低温水素の熱物性と分子間ポテンシャルの相関に関する研究(マイクロ・ナノスケールの熱流体現象(3))

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In this study the correlation between thermophysical properties of low temperature hydrogen and its intermolecular potential was investigated by classical molecular dynamics method (MD). Lennard-Jones (LJ) potential, 2-Center Lennard-Jones (2CLJ) potential and modified Buckingham (exp-6) potential were applied for this calculation. MD simulations were performed at a wide density-temperature range. Equation of state (EOS) was obtained based on the MD results, 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. This distinction are considered to arisee from the many-body effect or quantum effect of real hydrogen liquid.
2009-09-12