Dynamics of Long Entangled Polyisoprene Melts via Multiscale Modeling

A recently proposed hierarchical triple-scale simulation methodology (Behbahani et al., Macromolecules, 2021, 54, 2740–2762) is applied to cis-1,4 polyisoprene melts of a broad range of molecular weights, from oligomers to commercial-grade entangled materials. Dynamics are systematically probed over 12 orders of magnitude in time using a combination of atomistic and bottom-up parameterized coarse-grained and slip-spring simulations. Following...