Molecular mechanism of the clathrate cage formation in structure-II cyclopentane hydrate: an ab initio study
The Journal of Chemical Thermodynamics(2020)
摘要
•The cage precursor is CP adsorption onto the hexagonal water face.•The stabilization energy of CP is higher than that of THF.•The water-water interactions mostly dominate the formation of cages.•Gas molecules are likely to adsorb on the pentagonal faces of cages.
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关键词
Cyclopentane hydrate,Formation,Adsorption,Ab initio calculation
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