中文摘要：

采用正则系综（NVT）分子动力学方法模拟研究277.0 K、11.45 mol·L^-1的热力学抑制剂乙二醇（EG）溶液作用下甲烷水合物分解微观过程.模拟显示甲烷水合物的分解从甲烷水合物固体表面开始,逐渐向内部推移,固态水合物在分解过程中逐渐缩小,直至消失.固态水合物的分解从晶格扭曲变形开始,之后笼形框架结构破裂,最后形成笼形结构碎片.同时已经分解的甲烷水合物在外层形成水膜,包裹里层正在分解的甲烷水合物,增大里层甲烷水合物分解传质阻力.

英文摘要：

The dissociation of methane hydrate in the presence of ethylene glycol （11.45 mol·L^-1） at 277.0 K was studied using canonical ensemble （NVT） molecular dynamics simulations. Results show that hydrate dissociation starts from the surface layer of the solid hydrate and then gradually expands to the internal layer. Thus, the solid structure gradually shrinks until it disappears. A distortion of the hydrate lattice structure occurs first and then the hydrate evolves from a fractured frame to a fractional fragment. Finally, water molecules in the hydrate construction exist in the liquid state. The inner dissociating layer is, additionally, coated by a liquid film formed from outer dissociated water molecules outside. This film inhibits the mass transfer performance of the inner molecules during the hydrate dissociation process.