title: Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.
abstract: The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length. As a consequence, it is possible to match reactions times between descriptions with different resolution for relatively short reference chains and to use the coarse-grained model to make quantitative predictions for longer chains. We illustrate our results by a detailed discussion of the classical problem of chain cyclization in the Rouse model, which offers the simplest example of a multi-scale descriptions, if we consider differently discretized Rouse models for the same physical system. Moreover, we are able to explore different combinations of compact and non-compact diffusion in the local and large-scale dynamics by varying the embedding dimension.
authors.affiliation: Laboratoire de Physique and Centre Blaise Pascal, Ecole Normale Supérieure de Lyon, Centre National de la Recherche Scientifique UMR 5672, Université de Lyon, 46 Allée d’Italie, 69634 Lyon Cedex 07, France. ralf.everaers@ens-lyon.fr
authors.forename: Ralf
authors.initials: R
authors.lastname: Everaers
authors.forename: Angelo
authors.initials: A
authors.lastname: Rosa
mesh_terms: D003198:Computer Simulation; D004058:Diffusion; D008956:Models, Chemical; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers