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Article: Molecular dynamics simulation of water confined in a nanopore of amorphous silica

TitleMolecular dynamics simulation of water confined in a nanopore of amorphous silica
Authors
Zhang, QChan, GKYQuirke, N
KeywordsSilica nanopore
Confined water
Amorphous silica
Issue Date2009
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/08927022.asp
Citation
Molecular Simulation, 2009, v. 35 n. 15, p. 1215-1223 How to Cite?
DOI: http://dx.doi.org/10.1080/08927020903116029
AbstractMolecular dynamics simulations are performed to study the transport and structural properties of water confined in a cylindrical silica nanopore. The pore wall is amorphous and mimics a typical mesoporous silica material. The diameters of silica pores studied are 4.75, 9.51, 20 and 25 Å. The self-diffusion of water calculated decreases with pore size and indicates much slower transport compared to the bulk phase. Strong adsorption of water to the silica wall is observed in the density profiles, indicating the hydrophilic nature of the wall. The hydrogen-bonding network is strongly affected by water–silica wall interaction. The average number of hydrogen bonds per water decreased with decreasing pore diameter.
Persistent Identifierhttp://hdl.handle.net/10722/224773
ISSN
0892-7022
2021 Impact Factor: 2.346
2020 SCImago Journal Rankings: 0.453
ISI Accession Number ID
WOS:000271614100001

 

DC FieldValueLanguage
dc.contributor.authorZhang, Q-
dc.contributor.authorChan, GKY-
dc.contributor.authorQuirke, N-
dc.date.accessioned2016-04-14T08:11:27Z-
dc.date.available2016-04-14T08:11:27Z-
dc.date.issued2009-
dc.identifier.citationMolecular Simulation, 2009, v. 35 n. 15, p. 1215-1223-
dc.identifier.issn0892-7022-
dc.identifier.urihttp://hdl.handle.net/10722/224773-
dc.description.abstractMolecular dynamics simulations are performed to study the transport and structural properties of water confined in a cylindrical silica nanopore. The pore wall is amorphous and mimics a typical mesoporous silica material. The diameters of silica pores studied are 4.75, 9.51, 20 and 25 Å. The self-diffusion of water calculated decreases with pore size and indicates much slower transport compared to the bulk phase. Strong adsorption of water to the silica wall is observed in the density profiles, indicating the hydrophilic nature of the wall. The hydrogen-bonding network is strongly affected by water–silica wall interaction. The average number of hydrogen bonds per water decreased with decreasing pore diameter.-
dc.languageeng-
dc.publisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/08927022.asp-
dc.relation.ispartofMolecular Simulation-
dc.rightsPREPRINT This is a preprint of an article whose final and definitive form has been published in the [JOURNAL TITLE] [year of publication] [copyright Taylor & Francis]; [JOURNAL TITLE] is available online at: http://www.informaworld.com/smpp/ with the open URL of your article POSTPRINT This is an Accepted Manuscript of an article published by Taylor & Francis in [JOURNAL TITLE] on [date of publication], available online: http://wwww.tandfonline.com/[Article DOI]-
dc.subjectSilica nanopore-
dc.subjectConfined water-
dc.subjectAmorphous silica-
dc.titleMolecular dynamics simulation of water confined in a nanopore of amorphous silica-
dc.typeArticle-
dc.identifier.emailChan, GKY: hrsccky@hku.hk-
dc.identifier.authorityChan, GKY=rp00662-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1080/08927020903116029-
dc.identifier.scopuseid_2-s2.0-70449120461-
dc.identifier.hkuros180153-
dc.identifier.volume35-
dc.identifier.issue15-
dc.identifier.spage1215-
dc.identifier.epage1223-
dc.identifier.isiWOS:000271614100001-
dc.publisher.placeUnited Kingdom-
dc.identifier.issnl0892-7022-

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