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Baig, Chunggi
Theoretical and Computational Study of Polymers & Nanomaterials Lab.
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dc.citation.endPage 768 -
dc.citation.number 8 -
dc.citation.startPage 752 -
dc.citation.title MACROMOLECULAR THEORY AND SIMULATIONS -
dc.citation.volume 20 -
dc.contributor.author Stephanou, Pavlos S. -
dc.contributor.author Baig, Chunggi -
dc.contributor.author Mavrantzas, Vlasis G. -
dc.date.accessioned 2023-12-22T06:06:10Z -
dc.date.available 2023-12-22T06:06:10Z -
dc.date.created 2013-06-24 -
dc.date.issued 2011-09 -
dc.description.abstract By mapping atomistic trajectories accumulated in the course of long molecular dynamics simulations onto the tube model for model mono- and bidisperse polyethylene and cis-1,-4 and trans-1,4-polybutadiene melts, we have computed contributions to chain dynamics in entangled polymers from pure reptation, contour length fluctuation, and constraint release. We find that the tube diameter is the same in the matrices with molecular weight (MW) above the characteristic value M(e) for the formation of entanglements, but becomes larger in the matrices with MW below M(e), in agreement with the Viovy et al. hypothesis. Additional results for the segment survival probability function psi(s,t) have been used to propose modifications to the dual constraint model of Pattamaprom et al. and to the Leygue et al. model. -
dc.identifier.bibliographicCitation MACROMOLECULAR THEORY AND SIMULATIONS, v.20, no.8, pp.752 - 768 -
dc.identifier.doi 10.1002/mats.201100052 -
dc.identifier.issn 1022-1344 -
dc.identifier.scopusid 2-s2.0-80052810251 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/3219 -
dc.identifier.url https://onlinelibrary.wiley.com/doi/full/10.1002/mats.201100052 -
dc.identifier.wosid 000295315500014 -
dc.language 영어 -
dc.publisher WILEY-BLACKWELL -
dc.title Toward an Improved Description of Constraint Release and Contour Length Fluctuations in Tube Models for Entangled Polymer Melts Guided by Atomistic Simulations -
dc.type Article -
dc.description.isOpenAccess FALSE -
dc.relation.journalWebOfScienceCategory Polymer Science -
dc.relation.journalResearchArea Polymer Science -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordAuthor constraint release -
dc.subject.keywordAuthor contour length fluctuations -
dc.subject.keywordAuthor molecular dynamics simulations -
dc.subject.keywordAuthor primitive path analysis -
dc.subject.keywordAuthor tube model -
dc.subject.keywordPlus MOLECULAR-DYNAMICS SIMULATION -
dc.subject.keywordPlus LINEAR VISCOELASTIC PROPERTIES -
dc.subject.keywordPlus SLIP-LINK MODEL -
dc.subject.keywordPlus COX-MERZ RULE -
dc.subject.keywordPlus RHEOLOGICAL PROPERTIES -
dc.subject.keywordPlus TOPOLOGICAL ANALYSIS -
dc.subject.keywordPlus POLYETHYLENE MELTS -
dc.subject.keywordPlus BINARY-MIXTURES -
dc.subject.keywordPlus REPTATION -
dc.subject.keywordPlus LIQUIDS -

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