Chain and local dynamics of polyisoprene as probed by experiments and computer simulations

Doxastakis, M; Theodorou, DN; Fytas, G; Kremer, F; Faller, R; Muller-Plathe, F; Hadjichristidis, N

dc.contributor.author	Doxastakis, M	en
dc.contributor.author	Theodorou, DN	en
dc.contributor.author	Fytas, G	en
dc.contributor.author	Kremer, F	en
dc.contributor.author	Faller, R	en
dc.contributor.author	Muller-Plathe, F	en
dc.contributor.author	Hadjichristidis, N	en
dc.date.accessioned	2014-03-01T01:18:45Z
dc.date.available	2014-03-01T01:18:45Z
dc.date.issued	2003	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/15176
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Computer simulation	en
dc.subject.other	Dielectric relaxation	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Nuclear magnetic resonance	en
dc.subject.other	Spectroscopic analysis	en
dc.subject.other	Dielectric relaxation spectroscopy	en
dc.subject.other	Polyisoprenes	en
dc.title	Chain and local dynamics of polyisoprene as probed by experiments and computer simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.1603720	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.1603720	en
heal.language	English	en
heal.publicationDate	2003	en
heal.abstract	The dynamics of designed short polyisoprene (PI) chains in the melt is investigated on a wide temperature window using dielectric relaxation spectroscopy and pulsed field gradient nuclear magnetic resonance (NMR). At high temperatures, molecular dynamics (MD) simulations performed using two different models (an explicit atom model and a united atom one) capture very well the dynamic properties documented experimentally. Structures pre-equilibrated with end-bridging Monte Carlo are used as initial configurations for MD runs at different temperatures, providing predictions for the temperature dependence of the dynamics of this bulk PI. Local dynamics is unique, independently of the probe (dielectric relaxation, dynamic light scattering, nuclear magnetic resonance, neutron scattering), although mean correlation times are significantly affected, to different extents, by librations. Chain dynamics over the molecular weight and temperature range studied can be described well by the Rouse model, as shown by both experimental data and a normal mode analysis on simulation trajectories. Deviations from the Rouse model emerge for the high modes at short times; still, this model offers a rather accurate picture. (C) 2003 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.1603720	en
dc.identifier.isi	ISI:000185421400055	en
dc.identifier.volume	119	en
dc.identifier.issue	13	en
dc.identifier.spage	6883	en
dc.identifier.epage	6894	en