Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

array(2) { ["lab"]=> string(4) "1422" ["publication"]=> string(5) "12927" } Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study - 徐加放教授课题组 | LabXing

徐加放教授课题组

简介水合物开发与防治、深水钻井液、井壁稳定、油气储层保护等分子模拟与实验

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2019

期刊 Processes

作者 Ma · Zhong · Liu · Yan · Zhang · Xu

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Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.

卷 7
期 10
页码 699
MDPI AG
ISSN: 2227-9717
DOI: 10.3390/pr7100699

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