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Chain dynamics of poly(ethylene-alt-propylene) melts by means of coarse-grained simulations based on atomistic molecular dynamics

AuthorsPérez Aparicio, R. ; Colmenero de León, Juan ; Álvarez González, Fernando ; Padding, J. T.; Briels, W. J.
Issue Date8-Jan-2010
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics Beta 132(2): 024904 (2010)
AbstractWe present coarse-grained molecular dynamics simulations of poly(ethylene-alt-propylene) (PEP) melts, ranging in chain length from about Ne (the entanglement length) to N = 6Ne. The coarse-grained parameters, potential of mean force and bare friction, were determined from fully atomistic molecular dynamics simulations carried out on a PEP cell containing 12 chains of 80 monomers each and subjected to periodic boundary conditions. These atomistic simulations were previously validated by means of extensive neutron scattering measurements. Uncrossability constrains were also introduced in the coarse-grained model to prevent unphysical bond crossing. The coarse-grained simulations were carried out at 492 K and focus on chain dynamics. The results obtained were analyzed in terms of Rouse coordinates and Rouse correlators. We observe deviations from Rouse behavior for all chain lengths investigated, even when the chain stiffness is incorporated in the Rouse model. These deviations become more important as the chain length increases. The general scenario emerging from the results obtained is that the deviations from Rouse-like behavior are due to correlations among the forces acting upon a chain bead, which seem to be related with the constraint of uncrossability among the chains. As consequence, nonexponentiality of the Rouse correlators and mode- and time-dependent friction are observed. It seems that, in the molecular weight explored, these effects still give not raise to reptation behavior but to a crossover regime between Rouse and reptation. On the other hand, the results obtained are in qualitative agreement with those expected from the so-called generalized Rouse models, based on memory function formalisms.
Description11 pages, 13 figures, 3 tables.-- Trabajo presentado al "DIPC10 : Passion for Knowledge" celebrado en Donostia (España) del 27 de septiembre al 1 de octubre de 2010.
Publisher version (URL)http://dx.doi.org/10.1063/1.3280067
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