Interface characteristics of polystyrene melts in free-standing thin films and on graphite surface from molecular dynamics simulations
DC Field | Value | Language |
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dc.contributor.author | Lee, Sanghun | - |
dc.contributor.author | Lyulin, Alexey V. | - |
dc.contributor.author | Frank, Curtis W. | - |
dc.contributor.author | Yoon, Do Y. | - |
dc.date.available | 2020-02-27T18:43:13Z | - |
dc.date.created | 2020-02-06 | - |
dc.date.issued | 2017-05-05 | - |
dc.identifier.issn | 0032-3861 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/6110 | - |
dc.description.abstract | Interface characteristics of polystyrene (PS) melts in free-standing thin films and on a graphite surface were investigated by molecular dynamics simulations employing an explicit all-atom force field. The calculated surface tension is in good agreement with experiment, which provides good support for the force field parameters employed. In the polymer/vacuum free-surface region, the density profile exhibits an enrichment of phenyl groups relative to the backbone alkyl groups at the outermost low-density free surface, but this free surface is followed by a layer of relatively depleted phenyls and enriched alkyls of ca. 7 angstrom thickness. In the free surface, the phenyl-ring normal vectors and backbone chain vectors are both preferentially oriented along the film surface, in agreement with available experiments. At the polymer/graphite interface, the backbone chain vectors are strongly oriented along the graphite surface whereas the orientation distribution of phenyl-ring normal vectors exhibits two maxima along the nearly parallel (20 degrees) and the perpendicular direction to the graphite-surface normal. A densely packed structure is formed at the PS-graphite interface, which strongly decreases the segmental chain mobility, in contrast to the enhanced segmental mobility in the free-surface region. (C) 2017 Elsevier Ltd. All rights reserved. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCI LTD | - |
dc.relation.isPartOf | POLYMER | - |
dc.subject | SUM-FREQUENCY GENERATION | - |
dc.subject | GLASS-TRANSITION TEMPERATURE | - |
dc.subject | INCOHERENT NEUTRON-SCATTERING | - |
dc.subject | MONTE-CARLO SIMULATIONS | - |
dc.subject | LIQUID-VAPOR INTERFACE | - |
dc.subject | EQUATION-OF-STATE | - |
dc.subject | POLY(METHYL METHACRYLATE) | - |
dc.subject | POLYMER MELTS | - |
dc.subject | ATOMISTIC SIMULATION | - |
dc.subject | SOLID INTERFACES | - |
dc.title | Interface characteristics of polystyrene melts in free-standing thin films and on graphite surface from molecular dynamics simulations | - |
dc.type | Article | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000401109600060 | - |
dc.identifier.doi | 10.1016/j.polymer.2017.02.078 | - |
dc.identifier.bibliographicCitation | POLYMER, v.116, pp.540 - 548 | - |
dc.identifier.scopusid | 2-s2.0-85014243605 | - |
dc.citation.endPage | 548 | - |
dc.citation.startPage | 540 | - |
dc.citation.title | POLYMER | - |
dc.citation.volume | 116 | - |
dc.contributor.affiliatedAuthor | Lee, Sanghun | - |
dc.type.docType | Article | - |
dc.subject.keywordAuthor | Polystyrene films | - |
dc.subject.keywordAuthor | Free-standing films | - |
dc.subject.keywordAuthor | Polymer-graphite interface | - |
dc.subject.keywordAuthor | Segment density profile | - |
dc.subject.keywordAuthor | Phenyl distribution | - |
dc.subject.keywordAuthor | Phenyl orientation | - |
dc.subject.keywordAuthor | Chain orientation | - |
dc.subject.keywordAuthor | Thin film Tg | - |
dc.subject.keywordPlus | SUM-FREQUENCY GENERATION | - |
dc.subject.keywordPlus | GLASS-TRANSITION TEMPERATURE | - |
dc.subject.keywordPlus | INCOHERENT NEUTRON-SCATTERING | - |
dc.subject.keywordPlus | MONTE-CARLO SIMULATIONS | - |
dc.subject.keywordPlus | LIQUID-VAPOR INTERFACE | - |
dc.subject.keywordPlus | EQUATION-OF-STATE | - |
dc.subject.keywordPlus | POLY(METHYL METHACRYLATE) | - |
dc.subject.keywordPlus | POLYMER MELTS | - |
dc.subject.keywordPlus | ATOMISTIC SIMULATION | - |
dc.subject.keywordPlus | SOLID INTERFACES | - |
dc.relation.journalResearchArea | Polymer Science | - |
dc.relation.journalWebOfScienceCategory | Polymer Science | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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