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DY: Fachverband Dynamik und Statistische Physik

DY 22: Statistical Physics (general)

DY 22.1: Vortrag

Mittwoch, 2. April 2014, 15:00–15:15, ZEU 160

Hamiltonian adaptive resolution simulations of soft matter — •Raffaello Potestio — Max Planck Institute for Polymer Research, Mainz

Many phenomena occurring in soft matter, from the interaction of biomolecules to the self-assembly of biological as well as artificial nanocomposites, cover a broad range of length and time scales. Being hardly amenable with a fully-atomistic approach, these systems are usually addressed with multiscale simulation methods, aimed at building computationally efficient coarse-grained models that, in many cases, suffer the lack of important chemical details. To circumvent this problem, adaptive dual-resolution schemes have been developed to concurrently use different levels of resolution in different regions of the same system, yet allowing molecules to freely diffuse across the simulation domain. Here a method is presented, the Hamiltonian Adaptive Resolution Simulation (H-AdResS) scheme, which, in contrast to previous approaches, is built in terms of a Hamiltonian function; this makes it possible to formulate a solid statistical physics theory of dual-resolution systems and, as a consequence, it allows one to use the preferred statistical ensemble as well as the simulation algorithm. Applications of H-AdResS will be discussed, such as microcanonical simulations of simple molecular fluids and Monte Carlo simulations of mixtures.