Lattice-Boltzmann Simulation of Polymer-Solvent Systems

Patrick Ahlrichs () and Burkhard Dünweg ()
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Patrick Ahlrichs: Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany
Burkhard Dünweg: Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany

International Journal of Modern Physics C (IJMPC), 1998, vol. 09, issue 08, 1429-1438

Abstract: We investigate a new method for simulating polymer-solvent systems which combines a lattice-Boltzmann approach for the fluid with a continuum molecular dynamics (MD) model for the polymer chain. The two parts are coupled by a friction force which is proportional to the difference of the monomer velocity and the fluid velocity at the monomer's position. The strength of the coupling can be tuned by a friction coefficient. Using this approach we examine the dynamics of one monomer immersed in the fluid, and by adding fluctuations to the fluid and the monomer, also the velocity autocorrelation function of one monomer. This results in the definition of an effective friction coefficient for the dynamics of the monomer. Furthermore we analyze the mapping of the model to an MD simulation, allowing us to compare results obtained using the new method with MD.

Keywords: Lattice-Boltzmann Simulation; Molecular Dynamics; Hydrodynamics; Polymer Solutions (search for similar items in EconPapers)
Date: 1998
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DOI: 10.1142/S0129183198001291

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