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      Challenges in Multiscale Modeling of Polymer Dynamics

      , , ,
      Polymers
      MDPI AG

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          COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

          H H Sun (1998)
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            A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers

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              Deriving effective mesoscale potentials from atomistic simulations.

              We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the distribution functions generated from a guessed potential and the true distribution functions to improve the effective potential successively. The optimization algorithm is very powerful: convergence is reached for every trial function in few iterations. As an extensive test case we coarse-grained an atomistic all-atom model of polyisoprene (PI) using a 13:1 reduction of the degrees of freedom. This procedure was performed for PI solutions as well as for a PI melt. Comparisons of the obtained force fields are drawn. They prove that it is not possible to use a single force field for different concentration regimes. Copyright 2003 Wiley Periodicals, Inc.
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                Author and article information

                Journal
                POLYCK
                Polymers
                Polymers
                MDPI AG
                2073-4360
                December 2013
                June 13 2013
                : 5
                : 4
                : 751-832
                Article
                10.3390/polym5020751
                43e1a1f8-3433-46ca-9fe1-351300d0c11f
                © 2013

                https://creativecommons.org/licenses/by/4.0/

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