Journal
MACROMOLECULES
Volume 54, Issue 18, Pages 8693-8713Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.macromol.1c01376
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Funding
- Goodyear Tire Rubber Company
- Gauss Centre for Supercomputing e.V. through the John von Neumann Institute for Computing (NIC) on GCS Supercomputer JUWELS at the Julich Supercomputing Centre (JSC)
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A hierarchical triple-scale simulation methodology is applied to investigate the dynamics of cis-1,4 polyisoprene melts, showing good agreement with experimental data, especially for highly entangled polymer melts. The study provides parameter-free predictions on the dynamics of polymeric materials.
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 calibration of the slip-spring simulations using the end-to-end autocorrelation function, generated data are contrasted to dielectric relaxation spectroscopy experiments and rheological measurements in the literature. A good agreement is found, particularly for highly entangled polymer melts, supporting the ability of the scheme to provide bottom-up parameter-free predictions on the dynamics of polymeric materials. Finally, we systematically examine the application of theoretical models to our strictly monodisperse cis-1,4 polyisoprene melts and provide estimates of the phenomenological parameters employed.
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