Modeling Polymer Dynamics Beyond Equilibrium

Usually, the mesoscopic, kinetic models are considered to be well suited for predicting dynamic properties of polymer solutions on macroscopic scales. Details of the fast solvent dynamics are in most cases irrelevant for macroscopic properties. Exceptions are polyelectrolytes, where the motion of counterions in the solvent can have a major influence on polymer conformation. Therefore, more microscopic models of polyelectrolytes with explicit counterions are sometimes employed [34] (see also the contribution by M. Muthukumar in this volume). Another exception is the dynamics of individual biopolymers, for example, protein folding, which is modeled with an all atomistic model including an explicit treatment of the (water) solvent molecules [35]. 

At the microscopic level, polymer melts are modeled as multichain systems, see Refs [2, 12, 13, 51]. For example, all-atom or united-atom force fields, accounting explicitly for bond angle bending and torsion angle contributions (in addition to bond stretching and intermolecular interactions) [52, 53], are available. Different united-atom force fields are reviewed and compared, for example, in Refs [51, 54, 55]. From such detailed atomistic molecular dynamics (M D) simulations, the linear viscoelastic 

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Multiscale Modeling and Coarse Graining of Polymer Dynamics Simulations Guided by Statistical Beyond-Equilibrium Thermodynamics... 

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