Despite the potential applications and ubiquity of clathrate hydrates, the molecular mechanism of formation of these compounds is not yet well-understood. In this work, the formation mechanism of the face-sharing double cages in structure-I hydrate was studied by density functional theory calculations, which is responsible to the hydrate nucleation and growth. The results show that the clathrate cages favor to form one after another, and the 5¹² cages are thermodynamically feasible in the beginning. The water-water and water-methane interactions mostly dominate the formation of the clathrate cages, while the methane-methane interactions have little effect on the formation process.

尽管包合物水合物有潜在的应用和普遍性，但形成这些化合物的分子机理尚未得到很好的理解。在这项工作中，通过密度泛函理论计算研究了结构Ⅰ水合物中面共享双笼的形成机理，这是水合物成核和生长的原因。结果表明，笼状笼有利于彼此形成，并且5^个12笼最初在热力学上是可行的。水-水和水-甲烷的相互作用主要控制笼形笼的形成，而甲烷-甲烷的相互作用对形成过程几乎没有影响。