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Issue 25, 2011
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Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydrates

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Abstract

Recent advances in the molecular dynamics simulations of spontaneous nucleation and growth of methane hydrate show that an amorphous phase of the hydrate is first reached. However, the amorphous hydrate has not been well described, due to the insufficient identification of cage structures. Here, we develop a method, called “face-saturated incomplete cage analysis”, which can identify all face-saturated cages in a given system. As a result, it is found that thousands of cage types and abundant occupancy states are present in the amorphous hydrate. Moreover, the crystallinity of amorphous hydrate is evaluated according to the quantitative calculation of cage linking structures, and the critical nucleus of hydrate is also estimated on the basis of clustering analysis for all face-saturated cages.

Graphical abstract: Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydrates

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Supplementary files

Article information


Submitted
08 Jan 2011
Accepted
26 Apr 2011
First published
25 May 2011

Phys. Chem. Chem. Phys., 2011,13, 12048-12057
Article type
Paper

Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydrates

G. Guo, Y. Zhang, C. Liu and K. Li, Phys. Chem. Chem. Phys., 2011, 13, 12048
DOI: 10.1039/C1CP20070D

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