Local Structure and Dynamics of Trans-polyisoprene oligomers

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

dc.contributor.author	Faller, R	en
dc.contributor.author	Muller-Plathe, F	en
dc.contributor.author	Doxastakis, M	en
dc.contributor.author	Theodorou, D	en
dc.date.accessioned	2014-03-01T01:49:28Z
dc.date.available	2014-03-01T01:49:28Z
dc.date.issued	2000	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/25792
dc.subject	Automatic Generation	en
dc.subject	Force Field	en
dc.subject	Local Structure	en
dc.subject	Monte Carlo	en
dc.subject	Quantum Chemistry	en
dc.subject	Simulation Methods	en
dc.subject	molecular dy namics	en
dc.title	Local Structure and Dynamics of Trans-polyisoprene oligomers	en
heal.type	journalArticle	en
heal.publicationDate	2000	en
heal.abstract	Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic generation of empirical parameters. Comparisons to NMR and scattering experiments validate the model. The local reorientation dynamics shows that for C−H vectors there is a two-stage	en