Facile equilibration of well-entangled semiflexible bead-spring polymer melts

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 $N\simeq 40N_e$ 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 ${\ell }_K$ and entanglement length $N_e$.

Substantially revised: 11 pages, 11 figures

References in corpus (8)

• Intramolecular long-range correlations in polymer melts: The segmental size distribution and its moments
• Equilibration of High Molecular-Weight Polymer Melts: A Hierarchical Strategy
• Topological Linking Drives Anomalous Thickening of Ring Polymers In Weak Extensional Flows
• Strong geometric frustration in model glassformers
• Unified analytic expressions for the entanglement length, tube diameter, and plateau modulus of 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

Cited by in corpus (2)

• Multiscale equilibration of highly entangled isotropic model polymer melts
• Phase behaviour of semiflexible lattice polymers in poor-solvent solution: mean-field theory and Monte Carlo simulations