Analytical rescaling of polymer dynamics from mesoscale simulations.
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.
Lyubimov
I Y
IY
Department of Chemistry and Institute of Theoretical Science, University of Oregon, Eugene, Oregon 97403, USA.
McCarty
J
J
Clark
A
A
Guenza
M G
MG