Molecular mechanism of the clathrate cage formation in structure-Ⅱ cyclopentane hydrate: an ab initio study

Publication date: Available online 18 January 2020Source: The Journal of Chemical ThermodynamicsAuthor(s): Jing Wen, Yongsheng Zhang, Wanru Zhou, Yuanyuan Fu, Weilong Zhao, Wei ShengAbstractTo 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.Graphical abstract

Source: The Journal of Chemical Thermodynamics - January 19, 2020 Category: Chemistry Source Type: research