Monte Carlo simulation of short chain branched polyolefins in the molten state

Ramos, J; Peristeras, LD; Theodorou, DN

dc.contributor.author	Ramos, J	en
dc.contributor.author	Peristeras, LD	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:26:42Z
dc.date.available	2014-03-01T01:26:42Z
dc.date.issued	2007	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18180
dc.subject	Monte Carlo Simulation	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Computer simulation	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Phase equilibria	en
dc.subject.other	Intermolecular local packing	en
dc.subject.other	Molten state	en
dc.subject.other	Short chain branched	en
dc.subject.other	Polyolefins	en
dc.title	Monte Carlo simulation of short chain branched polyolefins in the molten state	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma071615k	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma071615k	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	Short chain branched (SCB) polyolefins as a model of metallocene ethylene/α-olefin copolymers were simulated by Monte Carlo (MC) and molecular dynamics (MD) methods. Melt density, which was evaluated by MD in the isothermal-isobaric ensemble (NPT-MD), slightly increases with the SCB content. A mix of different MC moves was adopted and connectivity-altering moves, such as end-bridging, were modified in order to incorporate the branches into the simulation. This MC simulation strategy performed very well in equilibrating molten SCB copolymers at all length scales. The chain size and local packing in the melt, as obtained from the MC simulations, are discussed. At given backbone length, chain size, as quantified by the radius of gyration, decreases with the number of branches. On the other hand, the presence of short branches leads to a less effective intermolecular local packing in the melt. Rheological properties of the copolymers are discussed based on a mapping of the Monte Carlo atomistic simulations on the packing length model, and compared with experimental results. In general, good agreement with experimental results is found. © 2007 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma071615k	en
dc.identifier.isi	ISI:000251724700058	en
dc.identifier.volume	40	en
dc.identifier.issue	26	en
dc.identifier.spage	9640	en
dc.identifier.epage	9650	en