Study of the dynamics of poly(ethylene oxide) by combining molecular dynamic simulations and neutron scattering experiments

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Details zur Publikation

Autorinnen und Autoren: Brodeck M, Alvarez F, Arbe A, Juranyi F, Unruh T, Holderer O, Colmenero J, Richter D
Zeitschrift: Journal of Chemical Physics
Verlag: AMER INST PHYSICS
Jahr der Veröffentlichung: 2009
Band: 130
Heftnummer: 9
ISSN: 0021-9606
eISSN: 1089-7690


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.



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Unruh, Tobias Prof. Dr.
Professur für Nanomaterialcharakterisierung (Streumethoden)


Einrichtungen weiterer Autorinnen und Autoren

Forschungszentrum Jülich GmbH (FZJ)
Paul Scherrer Institute (PSI)
Spanish National Research Council / Consejo Superior de Investigaciones Científicas (CSIC)
University of Basque Country / Universidad del Pais Vasco (UPV) / Euskal Herriko Unibersitatea (EHU)


Zitierweisen

APA:
Brodeck, M., Alvarez, F., Arbe, A., Juranyi, F., Unruh, T., Holderer, O.,... Richter, D. (2009). Study of the dynamics of poly(ethylene oxide) by combining molecular dynamic simulations and neutron scattering experiments. Journal of Chemical Physics, 130(9). https://dx.doi.org/10.1063/1.3077858

MLA:
Brodeck, Martin, et al. "Study of the dynamics of poly(ethylene oxide) by combining molecular dynamic simulations and neutron scattering experiments." Journal of Chemical Physics 130.9 (2009).

BibTeX: 

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