Theories and simulations of polymers using coarse-grained models
Full atomistic simulations of many-chain systems such as polymer melts are not feasible at present due to their formidable computational requirements. Molecular simulations with coarse-grained (CG) models have to be used instead, which interact with soft potentials that allow complete particle overlapping. One advantage of soft potentials is that it allows to simulate systems with experimentally accessible fluctuations and correlations because the invariant degree of polymerization (controlling the system fluctuations and correlations) and the polymer chain length N are decoupled using soft ...
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