Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw
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...
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ftciteseerx:oai:CiteSeerX.psu:10.1.1.1032.2048 2023-05-15T17:11:57+02:00 Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw Guang-jun Guo A Yi-gang Zhang B Chan-juan Liua Kai-hua Lib The Pennsylvania State University CiteSeerX Archives 2011 http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1032.2048 http://pubs.rsc.org/en/content/articlepdf/2011/cp/c1cp20070d/ en eng http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1032.2048 http://pubs.rsc.org/en/content/articlepdf/2011/cp/c1cp20070d/ Metadata may be used without restrictions as long as the oai identifier remains attached to it. http://pubs.rsc.org/en/content/articlepdf/2011/cp/c1cp20070d/ text 2011 ftciteseerx 2016-10-30T00:14:29Z 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. 1. Text Methane hydrate Unknown |
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language |
English |
description |
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. 1. |
author2 |
The Pennsylvania State University CiteSeerX Archives |
format |
Text |
author |
Guang-jun Guo A Yi-gang Zhang B Chan-juan Liua Kai-hua Lib |
spellingShingle |
Guang-jun Guo A Yi-gang Zhang B Chan-juan Liua Kai-hua Lib Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw |
author_facet |
Guang-jun Guo A Yi-gang Zhang B Chan-juan Liua Kai-hua Lib |
author_sort |
Guang-jun Guo |
title |
Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw |
title_short |
Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw |
title_full |
Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw |
title_fullStr |
Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw |
title_full_unstemmed |
Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw |
title_sort |
using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydratesw |
publishDate |
2011 |
url |
http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1032.2048 http://pubs.rsc.org/en/content/articlepdf/2011/cp/c1cp20070d/ |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
http://pubs.rsc.org/en/content/articlepdf/2011/cp/c1cp20070d/ |
op_relation |
http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1032.2048 http://pubs.rsc.org/en/content/articlepdf/2011/cp/c1cp20070d/ |
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Metadata may be used without restrictions as long as the oai identifier remains attached to it. |
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1766068713405022208 |