Structure and volumetric properties of linear and triarm star polyethylenes from atomistic Monte Carlo simulation using new internal rearrangement moves

Peristeras, LD; Economou, IG; Theodorou, DN

dc.contributor.author	Peristeras, LD	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:23:08Z
dc.date.available	2014-03-01T01:23:08Z
dc.date.issued	2005	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16831
dc.subject	Monte Carlo Simulation	en
dc.subject	Polyethylene	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Computer simulation	en
dc.subject.other	Light scattering	en
dc.subject.other	Macromolecules	en
dc.subject.other	Mathematical transformations	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Nuclear magnetic resonance	en
dc.subject.other	Sampling	en
dc.subject.other	X ray scattering	en
dc.subject.other	Branch point flip	en
dc.subject.other	Concerted rotation (CONROT)	en
dc.subject.other	Internal rearrangement moves	en
dc.subject.other	Small-angle light scattering (SALS)	en
dc.subject.other	Polyethylenes	en
dc.title	Structure and volumetric properties of linear and triarm star polyethylenes from atomistic Monte Carlo simulation using new internal rearrangement moves	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma048364p	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma048364p	en
heal.language	English	en
heal.publicationDate	2005	en
heal.abstract	A number of elementary Monte Carlo moves are introduced for branched chain molecules. More specifically, branch point flip brings about a displacement in space of a branch point and its neighboring atoms in the molecule without change in the connectivity. Furthermore, branch point slithering allows for branch point displacement along the backbone; in this case, the size of the branches involved is changed. Finally, the flip move is extended to a dimer and is further generalized to an n-mer segment. The new Monte Carlo moves are used together with previously developed moves for the study of structure and volumetric properties of melts composed of symmetric triarm star polyethylenes of different arm lengths in a united atom representation. It is shown that the new moves result in very efficient relaxation of the macromolecules and, in particular, of their branch points. Comparisons are made against simulation results and experimental data for linear and branched polyethylene. The agreement between experimental data and Monte Carlo simulation for the melt density is good in all cases.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma048364p	en
dc.identifier.isi	ISI:000226466700024	en
dc.identifier.volume	38	en
dc.identifier.issue	2	en
dc.identifier.spage	386	en
dc.identifier.epage	397	en