2010/06/10 by I. Y. Lyubimov, Ivan Lyubimov, J. McCarty +4 · 1 citation
Chemical Engineering · Engineering · Materials Science · Physics and Astronomy · #Computer science #Degrees of freedom (physics and chemistry) #Dissipation #Entropy (arrow of time) #Granularity #Intramolecular force #Material Dynamics and Properties #Materials science #Mesoscale meteorology #Meteorology #Molecular dynamics #Phase Equilibria and Thermodynamics #Physics #Polymer #Rheology and Fluid Dynamics Studies #Statistical physics #Thermodynamics #cond-mat.soft
paper · pdf · doi:10.1063/1.3450301
published as J. Chem. Phys., 132, 224903 (2010) · 6 pages, 2 figures, 2 tables
openalex publication_date 2010/06/10 · arxiv created 2011/03/10 · arxiv updated 2015/05/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.