The relation between atomistic structure, architecture, molecular weight etc. and material properties is of basic concern in modern soft matter science. Here computer simulations on different levels of resolution play an increasingly important role. To progress further, adaptive resolution schemes are being developed, which allow for a free exchange of particles (atoms or molecules) between different levels of resolution. The lecture will concentrate on such methods, including approaches to couple particle based simulations to continuum as well as to include quantum effects. The extension to open systems (grand canonical) MD as well as a new Hamiltonian based MD and MC scheme will be explained. A general first review can be found in Praprotnik et al. Ann. Rev. Phys. Chem. 59 (2008) and recent advances in S. Fritsch et al. PRL 108, 170602 (2012), R. Potestio et al. PRL (2013) and D. Mukheri et al. JCTC 8, 3536 (2012)

Adaptive resolution simulations for soft matter: Applications and new developments

246th National Meeting (2013)

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