Kremer-Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale

R Everaers and HA Karimi-Varzaneh and F Fleck and N Hojdis and C Svaneborg, MACROMOLECULES, 53, 1901-1916 (2020).

DOI: 10.1021/acs.macromol.9b02428

The Kremer-Grest (KG) polymer model is a standard model for studying generic polymer properties in molecular dynamics simulations. It owes its popularity to its simplicity and computational efficiency, rather than its ability to represent specific polymers species and conditions. Here we show that by tuning the chain stiffness it is possible to adapt the KG model to model melts of real polymers. In particular, we provide mapping relations from KG to SI units for a wide range of commodity polymers. The connection between the experimental and the KG melts is made at the Kuhn scale, i.e., at the crossover from the chemistry- specific small scale to the universal large scale behavior. We expect Kuhn scale-mapped KG models to faithfully represent universal properties dominated by the large scale conformational statistics and dynamics of flexible polymers. In particular, we observe very good agreement between entanglement moduli of our KG models and the experimental moduli of the target polymers.

Return to Publications page