This title appears in the Scientific Report :
2005
Please use the identifier:
http://hdl.handle.net/2128/1521 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.2041527 in citations.
Dynamics of Polymers in a Particle-Based Mesoscopic Solvent
Dynamics of Polymers in a Particle-Based Mesoscopic Solvent
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 tim...
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Personal Name(s): | Mussawisade, K. |
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Ripoll, M. / Winkler, R. G. / Gompper, G. | |
Contributing Institute: |
Theorie II; IFF-TH-II |
Published in: | The @journal of chemical physics, 123 (2005) S. 144905 |
Imprint: |
Melville, NY
American Institute of Physics
2005
|
Physical Description: |
144905 |
DOI: |
10.1063/1.2041527 |
PubMed ID: |
16238422 |
Document Type: |
Journal Article |
Research Program: |
Kondensierte Materie |
Series Title: |
Journal of Chemical Physics
123 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1063/1.2041527 in citations.
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. |