笼状水合物
蒙特卡罗方法
笼子
相互作用能
平均场理论
吸附
热力学
统计物理学
凝聚态物理
化学
化学物理
材料科学
物理化学
物理
水合物
分子
统计
数学
有机化学
组合数学
作者
Hideki Tanaka,Masakazu Matsumoto,Takuma Yagasaki
摘要
We propose a statistical mechanical theory for the thermodynamic stability of clathrate hydrates, considering the influence of the guest–guest interaction on the occupancies of the cages. A mean field approximation is developed to examine the magnitude of the influence. Our new method works remarkably well, which is manifested by two sorts of grandcanonical Monte Carlo (GCMC) simulations. One is full GCMC, and the other is designed in the present study for clathrate hydrates, called lattice-GCMC, in which each guest can be adsorbed at one of the centers of the cage. In the latter simulation, only the guest–guest interaction is explicitly treated, incorporating the host–guest interaction into the free energy of the cage occupation without other guests. Critical phenomena for guest species, such as large density fluctuations, are observed when the temperature is low or the guest–guest interaction is strong.
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