Simulation and Statistical Physics of Complex Fluids
There is a range of properties of macromolecular systems that can be uncovered, understood, investigated qualitatively or quantitatively by inspection of simpler systems. Such simpler, or coarse-grained systems, do contain atomistic details only when necessary. They typically employ polymer representations that contain the relevant structural, dynamical, and topological ingredients. Often, simulation methods such as nonequilibrium molecular/Brownian dynamics or Monte Carlo methods can be adapted or developed to handle the model systems, where we make use of our supercomputing resources to tackle otherwise time-consuming numerical problems. Eventually, the complex system of interacting species can be well described by analytic theoretical approaches involving Fokker-Planck equations, dynamical systems, or theories of Flory-type. As part of these efforts, we develop efficient algorithms for the generation, equilibration and characterization of complex macromolecular systems. Examples for complex fluids under study include polymer melts and solutions, liquid crystals, polymer nanocomposites, ferrofluids, actin filaments, micelles, brushes, networks and gels.