Facile equilibration of well-entangled semiflexible bead-spring polymer melts
arXiv:2109.11001 · doi:10.1063/5.0072386
Abstract
The widely used double-bridging hybrid (DBH) method for equilibrating simulated entangled polymer melts [R. Auhl et al., J. Chem. Phys. v. 119, p. 12718, 2003] loses its effectiveness as chain stiffness increases into the semiflexible regime because the energy barriers associated with double-bridging Monte Carlo moves become prohibitively high. Here we overcome this issue by combining DBH with the use of core-softened pair potentials. This reduces the energy barriers substantially, allowing us to equilibrate melts with and chain stiffnesses all the way up to the isotropic-nematic transition using simulations of no more than 100 million timesteps. For semiflexible chains, our method is several times faster than standard DBH; we exploit this speedup to develop improved expressions for Kremer-Grest melts' chain-stiffness-dependent Kuhn length and entanglement length .
arXiv commentSubstantially revised: 11 pages, 11 figures
References in corpus (16)
- Equilibration of Long Chain Polymer Melts in Computer Simulations
- Topological analysis of polymeric melts: Chain length effects and fast-converging estimators for entanglement length
- Kremer-Grest models for commodity polymer melts: Linking theory, experiment and simulation at the Kuhn scale
- Intramolecular long-range correlations in polymer melts: The segmental size distribution and its moments
- Stress Relaxation in Entangled Polymer Melts
- Local chain ordering in amorphous polymer melts: Influence of chain stiffness
- Equilibration of High Molecular-Weight Polymer Melts: A Hierarchical Strategy
- Topological Linking Drives Anomalous Thickening of Ring Polymers In Weak Extensional Flows
- Characteristic time and length scales in melts of Kremer-Grest bead-spring polymers with wormlike bending stiffness
- Strong geometric frustration in model glassformers
- Effect of Equilibration on Primitive Path Analyses of Entangled Polymers
- Unified analytic expressions for the entanglement length, tube diameter, and plateau modulus of polymer melts
- Multiscale approach to equilibrating model polymer melts
- The effect of attractions on the local structure of liquids and colloidal fluids
- One size fits all: equilibrating chemically different polymer liquids through universal long-wavelength description
- Efficient equilibration of confined and free-standing films of highly entangled polymer melts