Journal Article

PreJuSER-46511

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dynamics of Polymers in a Particle-Based Mesoscopic Solvent

Mussawisade, K.FZJ* ; Ripoll, M.FZJ* ; Winkler, R. G.FZJ* ; Gompper, G.FZJ*

2005
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/1521  doi:10.1063/1.2041527

Abstract: We study the dynamics of flexible polymer chains in solution by combining multiparticle-collision dynamics (MPCD), a mesoscale simulation method, and molecular-dynamics simulations. Polymers with and without excluded-volume interactions are considered. With an appropriate choice of the collision time step for the MPCD solvent, hydrodynamic interactions build up properly. For the center-of-mass diffusion coefficient, scaling with respect to polymer length is found to hold already for rather short chains. The center-of-mass velocity autocorrelation function displays a long-time tail which decays algebraically as (Dt)(-3/2) as a function of time t, where D is the diffusion coefficient. The analysis of the intramolecular dynamics in terms of Rouse modes yields excellent agreement between simulation data and results of the Zimm model for the mode-number dependence of the mode-amplitude correlation functions.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie II (IFF-TH-II)

Research Program(s):

1. Kondensierte Materie (M02)

Appears in the scientific report 2005
Notes: This version is available at the following Publisher URL: http://jcp.aip.org

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