Dynamics of polymers in a particle-based mesoscopic solvent |
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Authors: | Mussawisade K Ripoll M Winkler R G Gompper G |
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Affiliation: | Institut für Festk?rperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany. |
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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. |
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