Novel Monte Carlo molecular simulation scheme using identity-altering elementary moves for the calculation of structure and thermodynamic properties of polyolefin blends

Peristeras, LD; Rissanou, AN; Economou, IG; Theodorou, DN

dc.contributor.author	Peristeras, LD	en
dc.contributor.author	Rissanou, AN	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:26:44Z
dc.date.available	2014-03-01T01:26:44Z
dc.date.issued	2007	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18211
dc.subject	Molecular Simulation	en
dc.subject	Monte Carlo	en
dc.subject	Thermodynamic Properties	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Computer simulation	en
dc.subject.other	Microscopic examination	en
dc.subject.other	Molecular structure	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Polyolefins	en
dc.subject.other	Thermodynamic properties	en
dc.subject.other	Blend composition	en
dc.subject.other	Long chain molecules	en
dc.subject.other	Molecular simulation	en
dc.subject.other	Polyolefin blends	en
dc.subject.other	Polymer blends	en
dc.title	Novel Monte Carlo molecular simulation scheme using identity-altering elementary moves for the calculation of structure and thermodynamic properties of polyolefin blends	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma0627121	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma0627121	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	In this work, the semi-grand statistical ensemble formalism proposed by Pant and Theodorou (Macromolecules, 1995, 28, 7224) for polydisperse melts of linear chains is extended^to mixtures of linear and branched chains in order to calculate stability of binary polymer blends based on Monte Carlo simulation. Furthermore, a new elementary Monte Carlo move is introduced that consists of chain identity-altering between branched and linear chain species and thus allows fluctuations in the blend composition. The new move, together with previously developed moves for long chain molecules, are shown to relax efficiently both the branched and the linear molecules in binary linear polyethylene - triarm polyethylene blends of various macromolecular sizes. Subsequently, they are used for the calculation of the microscopic structure and the thermodynamic properties of these systems. All blends examined are shown to be fully miscible. © 2007 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma0627121	en
dc.identifier.isi	ISI:000245549700034	en
dc.identifier.volume	40	en
dc.identifier.issue	8	en
dc.identifier.spage	2904	en
dc.identifier.epage	2914	en