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@ARTICLE{Brodeck:3714,
      author       = {Brodeck, M. and Alvarez, F. and Arbe, A. and Juranyi, F.
                      and Unruh, T. and Holderer, O. and Colmenero, J. and
                      Richter, D.},
      title        = {{S}tudy of the dynamics of poly(ethylene oxide) by
                      combining molecular dynamics simulations and neutron
                      scattering experiments},
      journal      = {The journal of chemical physics},
      volume       = {130},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PreJuSER-3714},
      pages        = {094908},
      year         = {2009},
      note         = {We 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).},
      abstract     = {We 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.},
      keywords     = {J (WoSType)},
      cin          = {IFF-4 / IFF-5 / JCNS / JCNS (München) ; Jülich Centre for
                      Neutron Science JCNS (München) ; JCNS-FRM-II},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB784 / I:(DE-Juel1)VDB785 /
                      I:(DE-Juel1)JCNS-20121112 /
                      I:(DE-Juel1)JCNS-FRM-II-20110218},
      pnm          = {Kondensierte Materie / Großgeräte für die Forschung mit
                      Photonen, Neutronen und Ionen (PNI)},
      pid          = {G:(DE-Juel1)FUEK414 / G:(DE-Juel1)FUEK415},
      experiment   = {EXP:(DE-MLZ)J-NSE-20140101 / EXP:(DE-MLZ)TOF-TOF-20140101},
      shelfmark    = {Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000264522900036},
      doi          = {10.1063/1.3077858},
      url          = {https://juser.fz-juelich.de/record/3714},
}