In this paper, we have analysed an effect of quantum nature of the hydrogen molecule on its thermodynamic and transport properties using molecular dynamics (MD) method based on the path integral method. We performed NVE constant MD simulation and the quantum effect on the molecular mechanism was analysed. The simulation results were compared with experimental data. As a result, we clarified that the quantum nature makes the virial pressure larger than in classical mechanics and taking account the quantum nature makes smaller intermolecular interaction energy and larger repulsive force than classical representation. Besides, we have confirmed that the path-integral-based MD method well reproduces the thermal conductivity and quantum effect on the transport properties is also large.
|ジャーナル||Journal of Physics: Conference Series|
|出版ステータス||出版済み - 2014|
|イベント||2nd International Conference on Mathematical Modeling in Physical Sciences 2013, IC-MSQUARE 2013 - Prague, チェコ共和国|
継続期間: 9 1 2013 → 9 5 2013
All Science Journal Classification (ASJC) codes