Lattice Boltzmann Simulation of Polymer-solvent Systems

Received (received date) Revised (revised date) We investigate a new method for simulating polymer-solvent systems which combines a lattice Boltzmann approach for the uid 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 diierence of the monomer velocity and the uid velocity at the monomer's position. The strength of the coupling can be tuned by a friction coeecient. Using this approach we examine the dynamics of one monomer immersed in the uid, and by adding uctuations to the uid and the monomer, also the velocity autocorrelation function of one monomer. This results in the deenition of an eeective friction coeecient for the dynamics of the monomer. Furthermore we analyze the mapping of the model to an MD simulation, allowing to compare results obtained using the new method with MD.