Local Structure and Dynamics of trans Polyisoprene Oligomers

Faller, R; Müller-Plathe, F; Doxastakis, M; Theodorou, D

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