Abstract
As seen in the other lectures, the relationship between atomistic structure, architecture, molecular weight, and material properties is a fundamental concern of modern soft matter science. Furthermore, when studying functional systems and in biology, one is confronted with nonequilibrium and often driven systems, meaning that energy is continuously consumed and dissipated. Even today, it is nearly impossible to simulate such systems at a sufficient scale and for long enough time periods at the all-atom level. Here, computer simulations at different resolution levels play an important role and must be integrated. This is achieved through two different approaches: sequential multiscale descriptions and adaptive schemes, which allow for the free exchange of particles (atoms, molecules) between the different resolution levels. The latter is the focus of this lecture. The methodology is introduced, and we will demonstrate how it can be applied to truly open, grand canonical simulations of molecular systems.
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