Lattice Boltzmann Simulations of Soft Matter Systems Advanced Computer Simulation Approaches for Soft Matter Sciences III

This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief explanation of the concept of hydrodynamic interactions, we give a general overview of the various simulation methods that have been developed to cope with the resulting computational problems. We then focus on the approach we have devel oped, which couples a system of particles to a lattice-Boltzmann model representing the solvent degrees of freedom. The standard D3Q19 lattice-Boltzmann model is de rived and explained in depth, followed by a detailed discussion of complementary methods for the coupling of solvent and solute. Colloidal dispersions are best de scribed in terms of extended particles with appropriate boundary conditions at the surfaces, while particles with internal degrees of freedom are easier to simulate as an arrangement of mass points with frictional coupling to the solvent. In both cases, particular care has been taken to simulate thermal fluctuations in a consistent way. The usefulness of this methodology is illustrated by studies from our own research, where the dynamics of colloidal and polymeric systems has been investigated in both equilibrium and nonequilibrium situations.