DC Field | Value | Language |
---|---|---|
dc.contributor.author | LEE, DONGHWA | - |
dc.contributor.author | Schwegler, Eric | - |
dc.contributor.author | Kanai, Yosuke | - |
dc.date.accessioned | 2019-04-07T20:50:23Z | - |
dc.date.available | 2019-04-07T20:50:23Z | - |
dc.date.created | 2019-03-15 | - |
dc.date.issued | 2014-04-24 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/96444 | - |
dc.description.abstract | First-principles molecular dynamics simulations are used to gain an atomistic-level insight into how the molecular behavior of interfacial water is influenced by specific surface adsorbates. Although the overall hydrophobic versus hydrophilic character of a given surface is widely recognized to be important in determining the behavior of interfacial water molecules, we show that subtle molecular details may also play a role in determining the dynamical behavior of water. By comparing water diffusivity at three different nonpolar surfaces, we find that specific surface features can lead to a suppression of hydrogen bond network ring structures by enhancing hexagonal spatial distributions of water molecules near the surface. Such a distinct molecule-dependent behavior of the interfacial water was found to persist well into the liquid, while most structural properties are noticeably influenced in only the first water layer. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | Journal of Physical Chemistry C | - |
dc.title | Dependence of Water Dynamics on Molecular Adsorbates near Hydrophobic Surfaces: First-Principles Molecular Dynamics Study | - |
dc.type | Article | - |
dc.identifier.doi | 10.1021/jp502850k | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | Journal of Physical Chemistry C, v.118, no.16, pp.8508 - 8513 | - |
dc.identifier.wosid | 000335114200030 | - |
dc.citation.endPage | 8513 | - |
dc.citation.number | 16 | - |
dc.citation.startPage | 8508 | - |
dc.citation.title | Journal of Physical Chemistry C | - |
dc.citation.volume | 118 | - |
dc.contributor.affiliatedAuthor | LEE, DONGHWA | - |
dc.identifier.scopusid | 2-s2.0-84899498279 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | LIQUID WATER | - |
dc.subject.keywordPlus | PROTEIN HYDRATION | - |
dc.subject.keywordPlus | SIMULATIONS | - |
dc.subject.keywordPlus | NANOTUBES | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalResearchArea | Materials Science | - |
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