NVT 分子動力学シミュレーションを用いたメタンハイドレート/水/メタン系における三相平衡点の解析

抄録

Clathrate hydrates are solid crystalline compounds formed by hydrogen-bonded water molecules enclosing other guest molecules in the water cages. Understanding the phase equilibrium conditions for the three-phase system composed of hydrate, water and guest molecule is crucial for various expected hydrate applications. In this study, we performed NVT (isothermal-isometric) molecular dynamics simulation of methane hydrate/water/methane system to obtain the pressure at equilibrium state. The characteristic of this simulation is that the dissociation or growth of hydrate occurs and equilibrium pressure can be obtained automatically. The result was compared to other previous data from simulations and experiments.