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 |
Files | Size | Format | View |
---|---|---|---|
There are no files associated with this item. |