First-principles investigation on the structural stability of methane and ethane clathrate hydrates

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 1 October 2011 Luzhi Xu, Xu Wang, Liuxia Liu, Minghui Yang Clathrate hydrates are characterized by their hydrogen-bond linked cavities that can encapsulate guest molecules. First-principles calculations were performed in this study to compare the prototypical structures of methane and ethane hydrates. The relative stability of singly and doubly occupied structures was studied in terms of their structural variations and binding energies

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 1 October 2011 Luzhi Xu, Xu Wang, Liuxia Liu, Minghui Yang Clathrate hydrates are characterized by their hydrogen-bond linked cavities that can encapsulate guest molecules. First-principles calculations were performed in this study to compare the prototypical structures of methane and ethane hydrates. The relative stability of singly and doubly occupied structures was studied in terms of their structural variations and binding energies

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First-principles investigation on the structural stability of methane and ethane clathrate hydrates

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