Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation
The formation of methane-hydrate precursors at large planar water-methane interfaces has been studied using massively parallel molecular dynamics in systems of varying size from around 10 000 to almost 7 x 10(6) molecules. This process took two distinct steps. First, the concentration of solvated me...
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Melville, Amer Inst Physics
2014
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Online Access: | https://doi.org/10.1063/1.4879777 http://infoscience.epfl.ch/record/201419 |
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ftinfoscience:oai:infoscience.tind.io:201419 2023-05-15T17:11:57+02:00 Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation English, Niall J. Lauricella, Marco Meloni, Simone 2014-08-29T06:50:54Z https://doi.org/10.1063/1.4879777 http://infoscience.epfl.ch/record/201419 unknown Melville, Amer Inst Physics doi:10.1063/1.4879777 ISI:000336832900061 http://infoscience.epfl.ch/record/201419 http://infoscience.epfl.ch/record/201419 Text 2014 ftinfoscience https://doi.org/10.1063/1.4879777 2023-02-13T22:22:23Z The formation of methane-hydrate precursors at large planar water-methane interfaces has been studied using massively parallel molecular dynamics in systems of varying size from around 10 000 to almost 7 x 10(6) molecules. This process took two distinct steps. First, the concentration of solvated methane clusters increases just inside the aqueous domain via slow diffusion from the methane-water interface, forming "clusters" of solvated methane molecules. Second, the re-ordering process of solvated methane and water molecules takes place in a manner very roughly consistent with the "blob" hypothesis, although with important differences, to form hydrate precursors, necessary for subsequent hydrate nucleation and crystallisation. It was found that larger system sizes serve to promote the formation rate of precursors. (C) 2014 AIP Publishing LLC. Text Methane hydrate EPFL Infoscience (Ecole Polytechnique Fédérale Lausanne) The Blob ENVELOPE(-124.933,-124.933,-73.400,-73.400) The Journal of Chemical Physics 140 20 204714 |
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Open Polar |
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EPFL Infoscience (Ecole Polytechnique Fédérale Lausanne) |
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ftinfoscience |
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unknown |
description |
The formation of methane-hydrate precursors at large planar water-methane interfaces has been studied using massively parallel molecular dynamics in systems of varying size from around 10 000 to almost 7 x 10(6) molecules. This process took two distinct steps. First, the concentration of solvated methane clusters increases just inside the aqueous domain via slow diffusion from the methane-water interface, forming "clusters" of solvated methane molecules. Second, the re-ordering process of solvated methane and water molecules takes place in a manner very roughly consistent with the "blob" hypothesis, although with important differences, to form hydrate precursors, necessary for subsequent hydrate nucleation and crystallisation. It was found that larger system sizes serve to promote the formation rate of precursors. (C) 2014 AIP Publishing LLC. |
format |
Text |
author |
English, Niall J. Lauricella, Marco Meloni, Simone |
spellingShingle |
English, Niall J. Lauricella, Marco Meloni, Simone Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation |
author_facet |
English, Niall J. Lauricella, Marco Meloni, Simone |
author_sort |
English, Niall J. |
title |
Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation |
title_short |
Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation |
title_full |
Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation |
title_fullStr |
Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation |
title_full_unstemmed |
Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation |
title_sort |
massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: insights into heterogeneous nucleation |
publisher |
Melville, Amer Inst Physics |
publishDate |
2014 |
url |
https://doi.org/10.1063/1.4879777 http://infoscience.epfl.ch/record/201419 |
long_lat |
ENVELOPE(-124.933,-124.933,-73.400,-73.400) |
geographic |
The Blob |
geographic_facet |
The Blob |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
http://infoscience.epfl.ch/record/201419 |
op_relation |
doi:10.1063/1.4879777 ISI:000336832900061 http://infoscience.epfl.ch/record/201419 |
op_doi |
https://doi.org/10.1063/1.4879777 |
container_title |
The Journal of Chemical Physics |
container_volume |
140 |
container_issue |
20 |
container_start_page |
204714 |
_version_ |
1766068710125076480 |