Cage fusion from bi-cages to tri-cages during nucleation of methane hydrate: a DFT-D simulation

Water-cages tend to form dense accumulation configurations; and 5 12 and 4 1 5 10 6 2 cages are abundant in the early nucleation stage of CH 4 hydrates.

Bibliographic Details
Published in:	Physical Chemistry Chemical Physics
Main Authors:	Li, Keyao, Shi, Ruili, Tang, Lingli, Huang, Yingying, Cao, Xiaoxiao, Su, Yan
Other Authors:	National Natural Science Foundation of China
Format:	Article in Journal/Newspaper
Language:	English
Published:	Royal Society of Chemistry (RSC) 2019
Subjects:	Methane hydrate
Online Access:	http://dx.doi.org/10.1039/c8cp07207h http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07207H

Description
Summary:	Water-cages tend to form dense accumulation configurations; and 5 12 and 4 1 5 10 6 2 cages are abundant in the early nucleation stage of CH 4 hydrates.