% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Alvarez:26644,
      author       = {Alvarez, F. and Colmenero, J. and Zorn, R. and Willner, L.
                      and Richter, D.},
      title        = {{P}artial structure factors of polyisoprene : neutron
                      scattering and molecular dynamics simulation},
      journal      = {Macromolecules},
      volume       = {36},
      issn         = {0024-9297},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-26644},
      pages        = {238 - 248},
      year         = {2003},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {In this paper, we have combined molecular dynamics
                      simulation and neutron diffraction experiments with
                      polarization analysis, to unravel the different atomic
                      correlations contributing to the total and partial static
                      structure factors of polyisoprene (PI), Four different PI
                      samples have been investigated: PId3 (methyl group
                      deuterated and main chain protonated); PId5 (methyl group
                      protonated and main chain deuterated); PId8 (fully
                      deuterated); PIh8 (fully protonated), The neutron
                      diffraction experiments with polarization analysis were
                      carried out by means of the diffuse scattering spectrometer
                      D7 at the Institute Lane Langevin (ILL, Grenoble, France).
                      By means of this technique the partial static structure
                      factors corresponding to the PIh8, PId3, and PId5 samples
                      and the total static structure factor S(Q) (PId8) were
                      obtained in absolute units in the wavenumber regime Q less
                      than or equal to 4 Angstrom (1). In addition, the
                      temperature evolution of S(Q) was also measured by a neutron
                      powder diffractometer (D20, ILL) without polarization
                      analysis but in a wider Q range Q less than or equal to 13
                      Angstrom(-1). On the other hand, fully atomistic molecular
                      dynamic (MD) simulations were carried out at different
                      temperatures on a model of PI built by means of the
                      amorphous-cell protocole. The static structure factors
                      measured on the different samples were also calculated from
                      the simulation data. The agreement found between simulation
                      and measurements shows that our simulation cell is a
                      realistic representation of the actual structure of PI.
                      Taking advantage of the information contained in the
                      simulation runs, we have unambiguously identified the
                      different atomic correlations contributing to the different
                      "peaks" of the total and partial structure factors measured.
                      In particular, we have shown that a "prepeak" present in
                      some of the data is not related to intermediate range order
                      but is naturally explained by the interplay of the different
                      partial structure factors, a result which may have some
                      bearing also for other systems. In addition, we have
                      found-both by experimental and by simulations-that the
                      intensity of the first intermolecular peak of the total
                      static structure factor S(Q) strongly increases with
                      temperature. Although a full understanding of this
                      phenomenon will need further work, we have been able to
                      identify the main atomic correlations involved in this
                      temperature evolution.},
      keywords     = {J (WoSType)},
      cin          = {IFF-NST},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB34},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Polymer Science},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000180364900032},
      doi          = {10.1021/ma021397p},
      url          = {https://juser.fz-juelich.de/record/26644},
}