Unlike multiscale methods, which often utilize multiple simulation techniques, multiresolution models use a single general modeling technique  representing a system at varying length and time scales. We present work on a complete framework for modeling of semidilute polymer solutions, containing both coarse-graining and reconstruction steps. In particular, we focus on the reconstruction process, which allows the restoration of degrees of freedom removed in the coarse-graining step. Using probability distributions obtained from the coarse-graining procedure with respect to bond lengths, angles, and torsions, as well as the non-bonded potentials, we can reconstruct a more detailed version of the polymer that is consistent both with geometric constraints as well as energetic considerations. Given a quality estimator model for the reconstruction process, we can successfully “reverse map” entire atomistic configurations from coarse-grained descriptions. Applications for the reconstruction of atomistic models from united-atom models and detailed models from coarse-grained models will be shown, using both semidilute polymer solutions and self-assembled monolayers as test cases.

Multiresolution modeling of polymers: Wavelet-based reconstruction

249th National Meeting (2015)

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