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000003714 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000003714 1001_ $$0P:(DE-Juel1)VDB60009$$aBrodeck, M.$$b0$$uFZJ
000003714 245__ $$aStudy of the dynamics of poly(ethylene oxide) by combining molecular dynamics simulations and neutron scattering experiments
000003714 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2009
000003714 300__ $$a094908
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000003714 440_0 $$03145$$aJournal of Chemical Physics$$v130$$x0021-9606
000003714 500__ $$aWe thank A. C. Genix for experimental help in FOCUS. This work is partially based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. This research project was supported by the European Commission NoE SoftComp under Contract No. NMP3-CT-2004-502235 and the "Donostia International Physics Center." A. A., F. A., and J.C. acknowledge support from Project Nos. MAT2007-63681 and IT-436-07 (GV) and the Spanish Ministerio de Educacion y Ciencia (Grant No. CSD2006-53).
000003714 520__ $$aWe performed quasielastic neutron scattering experiments and atomistic molecular dynamics simulations on a poly(ethylene oxide) (PEO) homopolymer system above the melting point. The excellent agreement found between both sets of data, together with a successful comparison with literature diffraction results, validates the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field used to produce our dynamic runs and gives support to their further analysis. This provided direct information on magnitudes which are not accessible from experiments such as the radial probability distribution functions of specific atoms at different times and their moments. The results of our simulations on the H-motions and different experiments indicate that in the high-temperature range investigated the dynamics is Rouse-like for Q-values below approximate to 0.6 A(-1). We then addressed the single chain dynamic structure factor with the simulations. A mode analysis, not possible directly experimentally, reveals the limits of applicability of the Rouse model to PEO. We discuss the possible origins for the observed deviations.
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000003714 65320 $$2Author$$amolecular dynamics method
000003714 65320 $$2Author$$aneutron diffraction
000003714 65320 $$2Author$$apolymer melts
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000003714 7001_ $$0P:(DE-HGF)0$$aAlvarez, F.$$b1
000003714 7001_ $$0P:(DE-HGF)0$$aArbe, A.$$b2
000003714 7001_ $$0P:(DE-HGF)0$$aJuranyi, F.$$b3
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000003714 7001_ $$0P:(DE-Juel1)130718$$aHolderer, O.$$b5$$uFZJ
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000003714 7001_ $$0P:(DE-Juel1)130917$$aRichter, D.$$b7$$uFZJ
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