Journal Article FZJ-2014-04727

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Hydrodynamic correlations and diffusion coefficient of star polymers in solution

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2014
American Institute of Physics Melville, NY

The journal of chemical physics 141, 084901 () [10.1063/1.4893766]

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Abstract: The center-of-mass dynamics of star polymers in dilute solution is analyzed by hybrid mesoscale simulations. The fluid is modeled by the multiparticle collision dynamics approach, a particle-based hydrodynamic simulation technique, which is combined with molecular dynamics simulations for the polymers. Star polymers of various functionalities are considered. We determine the center-of-mass velocity correlation functions, the corresponding mean square displacements, and diffusion coefficients. The velocity correlation functions exhibit a functionality-dependent and structure-specific intermediate time regime, with a slow decay. It is followed by the long-time tail t −3/2, which is solely determined by the fluid. Infinite-system-size diffusion coefficients are determined from the velocity correlation function by a combination of simulation and analytical results, as well as from the center-of-mass mean square displacement for various systems sizes and extrapolation. In terms of the hydrodynamic radius, the star polymer hydrodynamic diffusion coefficient exhibits the same universal system-size dependence as a spherical colloid. The functionality dependence of the ratio of hydrodynamic radii and the radii of gyration agrees well with experimental predictions.

Classification:

Contributing Institute(s):
  1. Theorie der Weichen Materie und Biophysik (IAS-2)
  2. Theorie der Weichen Materie und Biophysik (ICS-2)
Research Program(s):
  1. 451 - Soft Matter Composites (POF2-451) (POF2-451)

Appears in the scientific report 2014
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Medline ; OpenAccess ; Allianz-Lizenz / DFG ; Current Contents - Social and Behavioral Sciences ; JCR ; NCBI Molecular Biology Database ; NationallizenzNationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection
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Document types > Articles > Journal Article
Institute Collections > IBI > IBI-5
Institute Collections > IAS > IAS-2
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ICS > ICS-2
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 Record created 2014-09-01, last modified 2024-06-10


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