Communication: Structural interconversions between principal clathrate hydrate structures

Gas clathrate hydrates formed with most gases belong to three common and well characterized crystalline structures known as sI, sII, and sH, although molecular mechanisms for their structural interconversions have remained poorly understood. Here, we present potential mechanisms for the interconvers...

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Bibliographic Details
Published in:The Journal of Chemical Physics
Main Authors: Liang, Shuai, Kusalik, Peter G.
Format: Article in Journal/Newspaper
Language:English
Published: 2015
Subjects:
Science & Technology
Physical Sciences
Physics
METHANE HYDRATE
CROSS-NUCLEATION
ICE
TEMPERATURE
PRESSURE
WATER
TRANSFORMATIONS
CRYSTALLIZATION
MECHANISM
SILICA
Atomic
Molecular & Chemical
Methane hydrate
Online Access:http://ir.giec.ac.cn/handle/344007/10527
https://doi.org/10.1063/1.4923465
Description
Summary:Gas clathrate hydrates formed with most gases belong to three common and well characterized crystalline structures known as sI, sII, and sH, although molecular mechanisms for their structural interconversions have remained poorly understood. Here, we present potential mechanisms for the interconversions between sI and sH and sII and sH, as observed within molecular simulations of the cross-nucleation of different methane hydrate phases. We find that a 4(1)5(10)6(2) cage intermediates the structural interconversion between sI and sH, while a sII crystal can form on a sH template directly. These structural interconversion pathways emphasize the diversity of possible clathrate hydrate phases characterized by a variety of tetrahedrally hydrogen-bonded structures. (C) 2015 AIP Publishing LLC.

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