Atomistic Monte Carlo simulation of polybutadiene isomers: Cis-1,4-polybutadiene and 1,2-polybutadiene

Gestoso, P; Nicol, E; Doxastakis, M; Theodorou, DN

dc.contributor.author	Gestoso, P	en
dc.contributor.author	Nicol, E	en
dc.contributor.author	Doxastakis, M	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:18:41Z
dc.date.available	2014-03-01T01:18:41Z
dc.date.issued	2003	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/15160
dc.subject.classification	Polymer Science	en
dc.subject.other	Computer simulation	en
dc.subject.other	Conformations	en
dc.subject.other	Isomers	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Polyisoprenes	en
dc.subject.other	Polymer blends	en
dc.subject.other	Solubility	en
dc.subject.other	Thermodynamic properties	en
dc.subject.other	Atomistic simulations	en
dc.subject.other	End-to-end distance	en
dc.subject.other	Intermolecular pair distribution functions	en
dc.subject.other	Polymer chains	en
dc.subject.other	Radius of gyration	en
dc.subject.other	Torsion angle distribution	en
dc.subject.other	Polybutadienes	en
dc.title	Atomistic Monte Carlo simulation of polybutadiene isomers: Cis-1,4-polybutadiene and 1,2-polybutadiene	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma034033l	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma034033l	en
heal.language	English	en
heal.publicationDate	2003	en
heal.abstract	Atomistic simulations of two isomers of polybutadiene (PB), cis-1,4-PB and 1,2-PB, have been conducted using the end-bridging Monte Carlo algorithm. The maximum mean molecular lengths of the polymer chains were C-1000 and C-161 for cis-1,4-PB and 1,2-PB, respectively. The simulated ensembles of configurations were evaluated in terms of equilibration rate and conformational, volumetric, and structural properties. The results illustrate the correlation between successful end-bridging, reptation, and concerted rotation (CONROT) moves and the enhanced equilibration rate of large systems with long chains. Comparison with experimental data shows that the simulations underestimate the specific volume to some extent, especially for 1,2-PB. Simulation predictions for the torsion angle distribution, end-to-end distance, radius of gyration, and characteristic ratio are in good agreement with experiment, confirming the ability of the force field to reproduce the structure of real PB melts. Analysis of geometric features of the pure component intermolecular pair distribution functions is applied to gain insight about miscibility in polybutadiene/polyisoprene binary blends.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma034033l	en
dc.identifier.isi	ISI:000185224800034	en
dc.identifier.volume	36	en
dc.identifier.issue	18	en
dc.identifier.spage	6925	en
dc.identifier.epage	6938	en