Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation
For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucleation events for methane and H2S hydrate stu...
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ftchacadsciegiec:oai:ir.giec.ac.cn:344007/10530 2023-05-15T17:11:49+02:00 Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation Lauricella, Marco Meloni, Simone Liang, Shuai English, Niall J. Kusalik, Peter G. Ciccotti, Giovanni 2015-06-28 http://ir.giec.ac.cn/handle/344007/10530 https://doi.org/10.1063/1.4922696 英语 eng JOURNAL OF CHEMICAL PHYSICS http://ir.giec.ac.cn/handle/344007/10530 doi:10.1063/1.4922696 Science & Technology Physical Sciences Physics MOLECULAR-DYNAMICS SIMULATIONS HETEROGENEOUS CRYSTAL-GROWTH METHANE HYDRATE HOMOGENEOUS NUCLEATION WATER INTERFACE INSIGHTS LIQUID MODEL SIZE Atomic Molecular & Chemical Article 期刊论文 2015 ftchacadsciegiec https://doi.org/10.1063/1.4922696 2022-09-23T14:12:25Z For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucleation events for methane and H2S hydrate studied by direct and enhanced-sampling molecular dynamics (MD) simulations. In the case of nucleation of methane hydrate from enhanced-sampling simulation, we notice that already at the transition state, similar to 80% of the enclathrated CH4 molecules are contained in a well-structured (sII) clathrate-like crystallite. For direct MD simulation of nucleation of H2S hydrate, some sI/ sII polymorphic diversity was encountered, and it was found that a realistic dissipation of the nucleation energy (in view of non-equilibrium relaxation to either microcanonical (NVE) or isothermal-isobaric (NPT) distributions) is important to determine the relative propensity to form sI versus sII motifs. (C) 2015 AIP Publishing LLC. Article in Journal/Newspaper Methane hydrate Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences: GIEC OpenIR The Journal of Chemical Physics 142 24 244503 |
institution |
Open Polar |
collection |
Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences: GIEC OpenIR |
op_collection_id |
ftchacadsciegiec |
language |
English |
topic |
Science & Technology Physical Sciences Physics MOLECULAR-DYNAMICS SIMULATIONS HETEROGENEOUS CRYSTAL-GROWTH METHANE HYDRATE HOMOGENEOUS NUCLEATION WATER INTERFACE INSIGHTS LIQUID MODEL SIZE Atomic Molecular & Chemical |
spellingShingle |
Science & Technology Physical Sciences Physics MOLECULAR-DYNAMICS SIMULATIONS HETEROGENEOUS CRYSTAL-GROWTH METHANE HYDRATE HOMOGENEOUS NUCLEATION WATER INTERFACE INSIGHTS LIQUID MODEL SIZE Atomic Molecular & Chemical Lauricella, Marco Meloni, Simone Liang, Shuai English, Niall J. Kusalik, Peter G. Ciccotti, Giovanni Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation |
topic_facet |
Science & Technology Physical Sciences Physics MOLECULAR-DYNAMICS SIMULATIONS HETEROGENEOUS CRYSTAL-GROWTH METHANE HYDRATE HOMOGENEOUS NUCLEATION WATER INTERFACE INSIGHTS LIQUID MODEL SIZE Atomic Molecular & Chemical |
description |
For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucleation events for methane and H2S hydrate studied by direct and enhanced-sampling molecular dynamics (MD) simulations. In the case of nucleation of methane hydrate from enhanced-sampling simulation, we notice that already at the transition state, similar to 80% of the enclathrated CH4 molecules are contained in a well-structured (sII) clathrate-like crystallite. For direct MD simulation of nucleation of H2S hydrate, some sI/ sII polymorphic diversity was encountered, and it was found that a realistic dissipation of the nucleation energy (in view of non-equilibrium relaxation to either microcanonical (NVE) or isothermal-isobaric (NPT) distributions) is important to determine the relative propensity to form sI versus sII motifs. (C) 2015 AIP Publishing LLC. |
format |
Article in Journal/Newspaper |
author |
Lauricella, Marco Meloni, Simone Liang, Shuai English, Niall J. Kusalik, Peter G. Ciccotti, Giovanni |
author_facet |
Lauricella, Marco Meloni, Simone Liang, Shuai English, Niall J. Kusalik, Peter G. Ciccotti, Giovanni |
author_sort |
Lauricella, Marco |
title |
Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation |
title_short |
Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation |
title_full |
Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation |
title_fullStr |
Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation |
title_full_unstemmed |
Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation |
title_sort |
clathrate structure-type recognition: application to hydrate nucleation and crystallisation |
publishDate |
2015 |
url |
http://ir.giec.ac.cn/handle/344007/10530 https://doi.org/10.1063/1.4922696 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
JOURNAL OF CHEMICAL PHYSICS http://ir.giec.ac.cn/handle/344007/10530 doi:10.1063/1.4922696 |
op_doi |
https://doi.org/10.1063/1.4922696 |
container_title |
The Journal of Chemical Physics |
container_volume |
142 |
container_issue |
24 |
container_start_page |
244503 |
_version_ |
1766068570446364672 |