1998-12-07
14:15 at CAB B 9

Computer Simulation Approaches to the Dynamics of Polymer Solutions

B. D

Max-Planck-Institut f. Polymerforschung, Mainz/D

After a brief overview over the static and dynamic scaling laws of the Rouse-Zimm theory, various computational approaches to simulating the dynamics of a polymer chain in solution are outlined: Brownian (Stokesian) Dynamics, "static dynamics", Molecular Dynamics, Dissipative Particle Dynamics, Navier-Stokes equation, Lattice Boltzmann. The data analysis has to take into account very large finite system size effects, and considerable corrections to scaling due to the finite monomer size, which are discussed in some detail. It is shown how Molecular Dynamics simulations have been able to verify the Zimm picture in detail. A recent simplified Lattice Boltzmann simulation has reproduced the Molecular Dynamics data in detail, while being more than an order of magnitude faster. The method therefore seems to provide a viable route towards efficient coarse-grained simulations of polymer solutions. If time permits, our attempts to verify dynamic crossover scaling for semidilute solutions (via "static dynamics") are also briefly reported.