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Local Structure and Dynamics of trans Polyisoprene Oligomers

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dc.contributor.author Faller, R en
dc.contributor.author Müller-Plathe, F en
dc.contributor.author Doxastakis, M en
dc.contributor.author Theodorou, D en
dc.date.accessioned 2014-03-01T01:50:46Z
dc.date.available 2014-03-01T01:50:46Z
dc.date.issued 2001 en
dc.identifier.uri https://dspace.lib.ntua.gr/xmlui/handle/123456789/26128
dc.subject Automatic Generation en
dc.subject Force Field en
dc.subject Local Structure en
dc.subject Molecular Dynamic en
dc.subject Monte Carlo en
dc.subject Quantum Chemistry en
dc.subject Simulation Methods en
dc.title Local Structure and Dynamics of trans Polyisoprene Oligomers en
heal.type journalArticle en
heal.identifier.primary 10.1021/ma0016782 en
heal.identifier.secondary http://dx.doi.org/10.1021/ma0016782 en
heal.publicationDate 2001 en
heal.abstract Mono- and poly-disperse melts of oligomers (average length 10 monomers) oftrans-1,4-polyisoprene are simulated in full atomistic detail. The force-fieldis developed by means of a mixture of ab initio quantum-chemistry and anautomatic generation of empirical parameters. Comparisons to NMR and scatteringexperiments validate the model. The local reorientation dynamics shows that forC$-$H vectors there is a two-stage en
heal.journalName Macromolecules en
dc.identifier.doi 10.1021/ma0016782 en


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