Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back.

By Florian Müller-Plathe. ChemPhysChem, 2002

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Biological and synthetic membranes: What can be learned from a coarse-grained description? (2006, methodology): “The rich structure of local correlations is specific to the chosen system, but the qualitative features discussed in the following are borne out by a wide class of systems and have been observed in a large variety of studies [10,14,15,17,213,218–235].”
Challenges in Multiscale Modeling of Polymer Dynamics (2013, methodology): “Müller-Plathe and his co-workers [195–197] adopted the mapping scheme shown in Figure 11a using an IBI method with pressure correction.”
Kremer–Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale (2018, background): “eyond the Kuhn scale. In this model, the maximal internal relaxation time of a chain is given by the Rouse time τR τK = N2 K , (7) while the macroscopic melt viscosity can be written as η ηK = nKNK . (8) In particular, Eqs. (7) and (8) illustrate the utility of the natural Kuhn units in expressing e”