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Scale-Hopping in Computer Simulations of Polymers
Abstract:Polymer simulations can be performed at many different length scales by using techniques ranging from quantum chemistry to finite element via a hierarchy of coarser and coarser particle or field-based methods. Recent years have seen many efforts to connect simulations at different levels to 1) indirectly predict large-scale properties starting from fundamental models and 2) to accelerate the equilibration at more fundamental levels via the detour of coarse-grained levels. It is the purpose of the present synopsis to review some of the recent methodological advances concerning the systematic and, where available, automatic bridging between different levels of polymer simulation.
Keywords:Polymers  Course-graining  Scale-bridging  Molecular simulation
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