Phase diagram of water–methane by first-principles thermodynamics: discovery of MH-IV and MH-V hydrates

We disclose a new dense methane hydrate phases (MH-IV) using the Monte-Carlo packing algorithm and density-functional theory (DFT) optimization, which is superior to previous reported filled ices to apply to energy storage.

Bibliographic Details
Published in:Physical Chemistry Chemical Physics
Main Authors: Cao, Xiaoxiao, Huang, Yingying, Jiang, Xue, Su, Yan, Zhao, Jijun
Other Authors: National Natural Science Foundation of China
Format: Article in Journal/Newspaper
Language:English
Published: Royal Society of Chemistry (RSC) 2017
Subjects:
Methane hydrate
Online Access:http://dx.doi.org/10.1039/c7cp01147d
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01147D
Description
Summary:We disclose a new dense methane hydrate phases (MH-IV) using the Monte-Carlo packing algorithm and density-functional theory (DFT) optimization, which is superior to previous reported filled ices to apply to energy storage.

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