2-3-4 分子シミュレーションを用いたメタンハイドレートの相平衡条件及びケージ占有率の解析

抄録

Clathrate hydrates are solid crystalline compounds formed by water molecules and other guest molecules. The water molecules form cage structures and the guest molecules are enclosed in the cages. The understanding of the phase equilibrium conditions of the three-phase system composed of hydrate, water, and guest is crucial for expected hydrate applications. In addition, the cage occupancies of hydrate at equilibrium conditions are also important. We performed the molecular simulations to estimate the three-phase equilibrium conditions and cage occupancies for methane hydrate. The results were compared to other previous data from experiments and simulations.