Analytical Rescaling of Polymer Dynamics from Mesoscale Simulations

Abstract

We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entropy and dissipation, two factors enter the rescaling: inclusion of intramolecular vibrational degrees of freedom, and rescaling of the friction coefficient. Because our approach is analytical, it is general and transferable. Translational and rotational diffusion of unentangled and entangled polyethylene melts, predicted from mesoscale simulations of coarse-grained polymer melts using our rescaling procedure, are in quantitative agreement with united atom simulations and with experiments.

6 pages, 2 figures, 2 tables

References in corpus (2)

• Quasiclassical Coarse Graining and Thermodynamic Entropy
• Effective Soft-Core Potentials and Mesoscopic Simulations of Binary Polymer Mixtures

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• Understanding Dynamics in Coarse-Grained Models: II. Coarse-Grained Diffusion Modeled Using Hard Sphere Theory
• Multiscale Modeling of Binary Polymer Mixtures: Scale Bridging in the Athermal and Thermal Regime
• Understanding Dynamics in Coarse-Grained Models: IV. Connection of Fine-Grained and Coarse-Grained Dynamics with the Stokes-Einstein and Stokes-Einstein-Debye Relations
• Cooperative polymer dynamics at the crossover between the unentangled and the entangled regimes: theoretical predictions of scattering and linear shear relaxation for polyethylene melts