Coarse grained end bridging Monte Carlo simulations of poly(ethylene terephthalate) melt

Kamio, K; Moorthi, K; Theodorou, DN

dc.contributor.author	Kamio, K	en
dc.contributor.author	Moorthi, K	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:26:01Z
dc.date.available	2014-03-01T01:26:01Z
dc.date.issued	2007	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17883
dc.subject	Coarse Grained	en
dc.subject	Monte Carlo Simulation	en
dc.subject	poly ethylene terephthalate	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Conformations	en
dc.subject.other	Dimers	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Conformational properties	en
dc.subject.other	Entanglement density	en
dc.subject.other	Molecular dynamics simulations	en
dc.subject.other	Multiscale equilibration	en
dc.subject.other	Polyethylene terephthalates	en
dc.title	Coarse grained end bridging Monte Carlo simulations of poly(ethylene terephthalate) melt	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma060803s	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma060803s	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	Coarse-grained interaction potentials for polyethylene terephthalate) (PET) have been developed using the concept of potential of mean force and employing results of atomistic molecular dynamics simulations of ethylene terephthalate dimer. The end bridging Monte Carlo method has been adopted to handle coarse-grained PET chains. The resulting method permits for thorough, multiscale equilibration of a 100-mer PET melt, and is applicable to a wide range of industrially important polymers. The coarse-grained melt density, characteristic ratio and other conformational properties agree with experiment. Topological analyses of the melt using the CReTA and Z algorithms reveal that the melt is also well equilibrated with respect to entanglement density. © 2007 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma060803s	en
dc.identifier.isi	ISI:000243839700042	en
dc.identifier.volume	40	en
dc.identifier.issue	3	en
dc.identifier.spage	710	en
dc.identifier.epage	722	en