Abstract To understand the nucleation mechanism and formation process of CP hydrate cage, the structure and stability of CP hydrate cage, the effect of CP molecule on gas molecules adsorption were studied by the method of ab initio molecular dynamics simulation. The results show that CP molecule prefers to be parallel to the water ring. One hexagonal face is formed as the cage precursor, and gradually develop into a complete 51264 cage. The stabilization energy and interaction energy increase with the increasing water molecules, and the gas molecules have little influence on the stability of the clathrate cage.

中文翻译：

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Ⅱ型环戊烷水合物包合物笼形成的分子机制：从头计算

摘要 为了解CP水合物笼的成核机理和形成过程，CP水合物笼的结构和稳定性，CP分子对气体分子吸附的影响，采用从头分子动力学模拟的方法进行研究。结果表明CP分子更倾向于与水环平行。形成一个六边形面作为笼前体，逐渐发展成一个完整的51264笼。稳定能和相互作用能随着水分子的增加而增加，气体分子对笼形笼的稳定性影响不大。