Detailed atomistic molecular dynamics simulation of cis-1,4-Poly(butadiene)

Tsolou, G; Mavrantza, VG; Theodorou, DN

dc.contributor.author	Tsolou, G	en
dc.contributor.author	Mavrantza, VG	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:22:09Z
dc.date.available	2014-03-01T01:22:09Z
dc.date.issued	2005	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16469
dc.subject	Molecular Dynamic Simulation	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Algorithms	en
dc.subject.other	Electrostatics	en
dc.subject.other	Mapping	en
dc.subject.other	Mathematical models	en
dc.subject.other	Molecular structure	en
dc.subject.other	Molecular weight	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Nuclear magnetic resonance	en
dc.subject.other	Organic polymers	en
dc.subject.other	Rubber	en
dc.subject.other	Neutron spin-echo (NSE)	en
dc.subject.other	Rotational isomeric state (RIS) model	en
dc.subject.other	Rouse model	en
dc.subject.other	Self-diffusion	en
dc.subject.other	Molecular dynamics	en
dc.title	Detailed atomistic molecular dynamics simulation of cis-1,4-Poly(butadiene)	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma0491210	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma0491210	en
heal.language	English	en
heal.publicationDate	2005	en
heal.abstract	Well-relaxed atomistic configurations of model cis-1,4-poly(butadiene) (PB) systems, ranging in molecular length from C-32 to C-400, have been subjected to detailed molecular dynamics simulations in the NPT ensemble for times up to 600 ns. Results are presented for the static and (mainly) dynamic properties of these systems, such as the segmental and terminal relaxation properties, the self-diffusion coefficient, D, and the single-chain dynamic structure factor, S(q,t), at pressure P = 1 atm and temperatures, T, between 298 and 430 K. Our simulation data demonstrate that, around C-200, D is seen to exhibit a change in its power-law dependence on molecular weight, M, deviating from a Rouse (where D approximate to M-b with b congruent to 1) toward a reptation-like (where D approximate to M-b with b congruent to 2.1) behavior. Following the methodology introduced by Harmandaris et al. [Macromolecules 2003, 36, 1376] for linear polyethylene (PE) melts, we have further been able to successfully project atomistic cis-1,4-PB chain configurations to primitive paths, thereby mapping simulation trajectories onto the reptation model. This has allowed us to consistently calculate the friction coefficient, zeta, per carbon atom of cis-1,4-PB melts both below and above the molecular weight for the formation of entanglements. The dependence of D on T is also presented.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma0491210	en
dc.identifier.isi	ISI:000227085400061	en
dc.identifier.volume	38	en
dc.identifier.issue	4	en
dc.identifier.spage	1478	en
dc.identifier.epage	1492	en