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@ARTICLE{Colmenero:201067,
      author       = {Colmenero, J. and Brodeck, M. and Arbe, A. and Richter, D.},
      title        = {{D}ynamics of {P}oly(butylene oxide) {W}ell above the
                      {G}lass {T}ransition. {A} {F}ully {A}tomistic {M}olecular
                      {D}ynamics {S}imulation {S}tudy},
      journal      = {Macromolecules},
      volume       = {46},
      number       = {4},
      issn         = {1520-5835},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2015-03377},
      pages        = {1678 - 1685},
      year         = {2013},
      abstract     = {We present fully atomistic molecular dynamics simulations
                      on poly(butylene oxide) (PBO) at a temperature well above
                      the glass transition. The cell is validated by direct
                      comparison of the calculated intermediate incoherent
                      scattering functions of the hydrogens with those obtained
                      from quasielastic neutron scattering (QENS) measurements
                      [Gerstl, C.; Macromolecules 2012, 45, 7293]. The information
                      contained in the simulated atomic trajectories is first used
                      to check the validity and explore the limits of the model
                      used to interpret the QENS results of that work, which
                      extended also to other members of the series of
                      poly(alkylene oxide)s. Furthermore, the details of the
                      segmental dynamics and the localized motions undergone by
                      the side groups are unveiled from the simulations. Full
                      rotations of the pendant groups take place during the
                      decaging of the main-chain segments.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / Neutronenstreuung ; JCNS-1 /
                      ICS-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-1-20110106 / I:(DE-Juel1)ICS-1-20110106},
      pnm          = {54G - JCNS (POF2-54G24)},
      pid          = {G:(DE-HGF)POF2-54G24},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000315618800048},
      doi          = {10.1021/ma302452t},
      url          = {https://juser.fz-juelich.de/record/201067},
}