用分子动力学模拟甲烷水合物热激法分解

用分子动力学模拟方法研究甲烷水合物热激法分解，系统地研究注入340 K液态水的结构Ⅰ型甲烷水合物的分解机理.模拟显示水合物表层水分子与高温液态水分子接触获得热能，分子运动激烈，摆脱水分子间的氢键束缚，笼状结构被破坏.甲烷分子获得热能从笼中挣脱，向外体系扩散.热能通过分子碰撞从外层传递给内层水分子，水合物逐层分解.对比注入277K液态水体系模拟结果，得出热激法促进水合物分解. 关键词： 甲烷水合物 分子动力学模拟 热激法

Molecular dynamics simulation of methane hydrate dissociation by thermal stimulation

Thermal stimulation on dissociation of methane hydrate was investigated with molecular dynamics simulation. The dissociation mechanism of methane hydrate with structure I was investigated systematically by injecting heated, liquid water of 340 K. The results showed that when the water molecules on hydrate surface are made in contact with high temperature liquid water, they obtain heat energy, and with the obtained energy the water molecules move intensively, breaking the hydrogen bond between water molecules, and destroy the clathrate structure. In addition, methane molecules that have obtained heat energy, break away from the clathrate and diffuse into liquid. Due to heat energy being transferred into inside layer from outside layer through collision between molecules, the hydrate is dissociated layer by layer. Comparing the effects of liquid water with different temperatures of 340 and 277 K on hydrate dissociation, it is concluded that the thermal stimulation promotes dissociation of the hydrate.