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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Online Access: | http://hdl.handle.net/11392/2406350 https://doi.org/10.1063/1.4879777 |
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ftunivferrarair:oai:iris.unife.it:11392/2406350 2024-02-11T10:05:49+01:00 Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation English NJ Lauricella M Meloni S English, Nj Lauricella, M Meloni, S 2014 ELETTRONICO http://hdl.handle.net/11392/2406350 https://doi.org/10.1063/1.4879777 eng eng info:eu-repo/semantics/altIdentifier/wos/WOS:000336832900061 volume:140 issue:20 firstpage:204714 lastpage:. numberofpages:8 journal:THE JOURNAL OF CHEMICAL PHYSICS http://hdl.handle.net/11392/2406350 doi:10.1063/1.4879777 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84901763505 info:eu-repo/semantics/article 2014 ftunivferrarair https://doi.org/10.1063/1.4879777 2024-01-17T17:38:38Z 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. Article in Journal/Newspaper Methane hydrate Università degli Studi di Ferrara: CINECA IRIS The Blob ENVELOPE(-124.933,-124.933,-73.400,-73.400) The Journal of Chemical Physics 140 20 204714 |
institution |
Open Polar |
collection |
Università degli Studi di Ferrara: CINECA IRIS |
op_collection_id |
ftunivferrarair |
language |
English |
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. |
author2 |
English, Nj Lauricella, M Meloni, S |
format |
Article in Journal/Newspaper |
author |
English NJ Lauricella M Meloni S |
spellingShingle |
English NJ Lauricella M Meloni S Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation |
author_facet |
English NJ Lauricella M Meloni S |
author_sort |
English NJ |
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 |
publishDate |
2014 |
url |
http://hdl.handle.net/11392/2406350 https://doi.org/10.1063/1.4879777 |
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_relation |
info:eu-repo/semantics/altIdentifier/wos/WOS:000336832900061 volume:140 issue:20 firstpage:204714 lastpage:. numberofpages:8 journal:THE JOURNAL OF CHEMICAL PHYSICS http://hdl.handle.net/11392/2406350 doi:10.1063/1.4879777 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84901763505 |
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_ |
1790603006010458112 |