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@ARTICLE{Tsalikis:834342,
      author       = {Tsalikis, Dimitrios G. and Koukoulas, Thanasis and
                      Mavrantzas, Vlasis G. and Pasquino, Rossana and
                      Vlassopoulos, Dimitris and Pyckhout-Hintzen, Wim and
                      Wischnewski, Andreas and Monkenbusch, Michael and Richter,
                      Dieter},
      title        = {{M}icroscopic {S}tructure, {C}onformation, and {D}ynamics
                      of {R}ing and {L}inear {P}oly(ethylene oxide) {M}elts from
                      {D}etailed {A}tomistic {M}olecular {D}ynamics {S}imulations:
                      {D}ependence on {C}hain {L}ength and {D}irect {C}omparison
                      with {E}xperimental {D}ata},
      journal      = {Macromolecules},
      volume       = {50},
      number       = {6},
      issn         = {1520-5835},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2017-04317},
      pages        = {2565 - 2584},
      year         = {2017},
      abstract     = {We present results from very long (on the order of several
                      microseconds) atomistic molecular dynamics (MD) simulations
                      for the density, microscopic structure, conformation, and
                      local and segmental dynamics of pure, strictly monodisperse
                      ring and linear poly(ethylene oxide) (PEO) melts, ranging in
                      molar mass from ∼5300 to ∼20 000 g/mol. The MD results
                      are compared with recent experimental data for the chain
                      center-of-mass self-diffusion coefficient and the normalized
                      single-chain dynamic structure factor obtained from
                      small-angle neutron scattering, neutron spin echo, and
                      pulse-field gradient NMR, and remarkable qualitative and
                      quantitative agreement is observed, despite certain subtle
                      disagreements in important details regarding mainly internal
                      ring motion (loop dynamics). A detailed normal-mode analysis
                      allowed us to check the degree of consistency of ring PEO
                      melt dynamics with the ring Rouse model and indicated a
                      strong reduction of the normalized mode amplitudes for the
                      smaller mode numbers (compared to the Rouse model scaling),
                      combined with an undisturbed spectrum of Rouse relaxation
                      rates. We have further measured the zero-shear rate
                      viscosity η0 of the PEO-5k and PEO-10k rings at several
                      temperatures and extracted their activation energies. These
                      were compared with the activation energies extracted from
                      the MD simulations via analysis of the temperature
                      dependence of the corresponding Rouse relaxation times of
                      the two rings in the same temperature range.},
      cin          = {ICS-1 / Neutronenstreuung ; JCNS-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-1-20110106 / I:(DE-Juel1)JCNS-1-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551) /
                      6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623)
                      / 6215 - Soft Matter, Health and Life Sciences (POF3-621)},
      pid          = {G:(DE-HGF)POF3-551 / G:(DE-HGF)POF3-6G4 /
                      G:(DE-HGF)POF3-6215},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000398014800033},
      doi          = {10.1021/acs.macromol.6b02495},
      url          = {https://juser.fz-juelich.de/record/834342},
}