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000046511 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000046511 1001_ $$0P:(DE-Juel1)VDB14444$$aMussawisade, K.$$b0$$uFZJ
000046511 245__ $$aDynamics of Polymers in a Particle-Based Mesoscopic Solvent
000046511 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2005
000046511 300__ $$a144905
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000046511 440_0 $$03145$$aJournal of Chemical Physics$$v123$$x0021-9606
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000046511 520__ $$aWe 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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000046511 7001_ $$0P:(DE-Juel1)130920$$aRipoll, M.$$b1$$uFZJ
000046511 7001_ $$0P:(DE-Juel1)131039$$aWinkler, R. G.$$b2$$uFZJ
000046511 7001_ $$0P:(DE-Juel1)130665$$aGompper, G.$$b3$$uFZJ
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000046511 8567_ $$uhttp://hdl.handle.net/2128/1521$$uhttp://dx.doi.org/10.1063/1.2041527
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