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@ARTICLE{Genix:52533,
      author       = {Genix, A.-C. and Arbe, A. and Alvarez, F. and Colmenero, J.
                      and Schweika, W. and Richter, D.},
      title        = {{L}ocal structure of syndiotactic poly(methyl
                      methacrylate). {A} combined study by neutron diffraction
                      with polarisation analysis and atomistic molecular dynamics
                      simulations},
      journal      = {Macromolecules},
      volume       = {39},
      issn         = {0024-9297},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-52533},
      pages        = {3947 - 3958},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The local structure of syndiotactic poly( methyl
                      methacrylate) ( PMMA) has been investigated by combining
                      neutron scattering and fully atomistic molecular dynamics
                      simulations. Selectively deuterating parts of the PMMA
                      monomer, we have accessed five different partial structure
                      factors in the glassy state by neutrons, and polarization
                      analysis has allowed isolating the coherent contribution to
                      the total scattering. In addition, the temperature
                      dependence of the static structure factor has been
                      determined on the fully deuterated sample. The different
                      measured partial structure factors show qualitatively
                      different features with respect to peak positions and
                      heights and provide a very critical check to validate the
                      simulated structure. To gain deep insight into the
                      structure, we have grouped the simulation results in terms
                      of three molecular substructures: the main chain, the
                      alpha-methyl group, and the ester side group. The study of
                      the resulting partial structure functions has revealed the
                      origin of the diffraction peaks, including those in the
                      X-rays pattern reported in the literature. In addition, a
                      real-space evaluation of the characteristic radial
                      distribution functions has allowed separating intra- and
                      interchain contributions to the total correlation functions.
                      We have found that (i) PMMA exhibits a strong local order
                      with an average main-chain distance of approximate to 8.6
                      angstrom, ( ii) this is the only average interchain distance
                      and thus no precursor effect of a layered structure is
                      found, (iii) the main chain shows a persisting all-trans
                      structure, and (iv) a strong anticorrelation between the
                      main chain and the ester side groups, together with an
                      interdigitation of the side groups, suggests a marked
                      separation between the backbone and the side-group spatial
                      arrangements.},
      keywords     = {J (WoSType)},
      cin          = {IFF-ISM / IFF-INS},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB342 / I:(DE-Juel1)VDB341},
      pnm          = {Kondensierte Materie / Großgeräte für die Forschung mit
                      Photonen, Neutronen und Ionen (PNI)},
      pid          = {G:(DE-Juel1)FUEK414 / G:(DE-Juel1)FUEK415},
      shelfmark    = {Polymer Science},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000237721100034},
      doi          = {10.1021/ma060370t},
      url          = {https://juser.fz-juelich.de/record/52533},
}