Hauptseite > Publikationsdatenbank > Chain motion in nonentangled dynamically asymmetric polymer blends: Comparison between atomistic simulations of PEO/PMMA and a generic bead-spring model > print

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024 7 _ |2 DOI
|a 10.1021/ma902820a
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|a WOS:000275711300049
037 _ _ |a PreJuSER-9076
041 _ _ |a eng
082 _ _ |a 540
084 _ _ |2 WoS
|a Polymer Science
100 1 _ |0 P:(DE-Juel1)VDB60009
|a Brodeck, M.
|b 0
|u FZJ
245 _ _ |a Chain motion in nonentangled dynamically asymmetric polymer blends: Comparison between atomistic simulations of PEO/PMMA and a generic bead-spring model
260 _ _ |a Washington, DC
|b Soc.
|c 2010
300 _ _ |a 3036 - 3051
336 7 _ |a Journal Article
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336 7 _ |a ARTICLE
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336 7 _ |a article
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440 _ 0 |0 4142
|a Macromolecules
|v 43
|x 0024-9297
|y 6
500 _ _ |a This research project was supported by the European Commission NoE SoftComp under contract no. NMP3-CT-2004-502235 and the "Donostia International Physics Center." F.A. and J.C. acknowledge support from projects MAT2007-63681 and IT-436-07 (GV) and the Spanish Ministerio de Educacion y Ciencia (grant no. CSD2006-53). A.J.M. acknowledges project 2007-60I021. M.B. thanks NoE SoftComp for support through the Eurothesis project.
520 _ _ |a The polymer blend of polyethyleneoxide (PEO) and polymethylmethacrylate (PMMA) constitutes it miscible blend of high dynamical asymmetry; that is, the fully miscible components exhibit a large difference in their glass-transition temperatures, which are 200 K apart. To get it deeper understanding of the unusual PEO dynamics in this system, we have performed a fully atomistic MD simulation. Here we present all information and results obtained on the chain self-motion. We present the mean square displacements and the associated non-Gaussian parameters as a function of temperature. The associated self-correlation function is compared thoroughly with experiments. We display it Rouse analysis and find strongly modified mode friction coefficients but restoring forces that are identical to the pure melt. Thereby, the Rouse correlators are strongly stretched, and the mode number, p, dependence of the relaxation tithes deviates strongly from the p(-2) Rouse behavior. We have also carried out simulations of a simple bead-spring blend, which exhibits the same qualitative dynamic features of the PEO/PMMA system. This suggests that such features are not specific of the PEO/PMMA system, but they arc generic in real polymer blends with strong dynamic asymmetry. A further important issue was the lest of different models that have been invoked to explain the anomalous PEO dynamics. We compare with it generalized Langevin equation (GLE) approach and with it random Rouse model dealing with a random distribution of friction coefficients. In all aspects, the GLE model agrees qualitatively very well with the results of the fully atomistic simulations. The random Rouse model may be considered to be it phenomenological instantaneous approximation valid for the case where the density fluctuations of the slow PMMA components arc relaxing much slower than the relevant PEO dynamics.
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856 7 _ |u http://dx.doi.org/10.1021/ma902820a
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