The relation between atomistic structure, architecture, molecular weight and material properties is of basic concern of modern soft matter science.  A typical additional focus is the relation between structure and function in nanoscopic molecular assemblies. Here computer simulations on different levels of resolution play an increasingly important role. This is achieved by two different approaches, namely by  sequential multiscale descriptions or adaptive schemes, which allow for a free exchange of particles (atoms, molecules) between the different levels of resolution. The extension to open systems MD (grand canonical MD), as well as recent Hamiltonian based molecular dynamics and Monte Carlo adaptive resolution  methods will be explained.<br/>A typical application for adaptive schemes is the solvation of polymers in mixed good solvents, called co(non)solvency, while structure formation of polymeric materials for organic electronics has been studied by a sequential scheme.<br/>A general review on the first part can be found in M. Praprotnik et al. Ann. Rev. Phys. Chem. 59 (2008); S. Fritsch et al. Phys. Rev. Lett. 108, 170602 (2012);  R. Potestio et al Phys. Rev.  Lett. 110, 108301(2013),  Phys. Rev. Lett. 111, 060601 (2013); D. Mukherji and K. Kremer Macrom. 46, 9158 (2013); D. Mukherji, C. Marques, K. Kremer, Nat. Comm. 5,  DOI: 10.1038/ncomms5882  (2014);  P. Gemunden, C. Poelking, K. Kremer, K. Daoulas, D. Andrienko, Macrom. Rap. Comm. 36, 1047 (2015)<br/>

Multiscale simulations for soft matter: Recent developments and applications

251st National Meeting (2016)

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