1. Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators
- Author
-
Raffaello Potestio, Kostas Ch. Daoulas, Peter Virnau, Burkhard Dünweg, Kurt Kremer, Luca Tubiana, Hideki Kobayashi, Tubiana, Luca [0000-0002-8767-2429], Kobayashi, Hideki [0000-0002-4024-1752], Potestio, Raffaello [0000-0001-6408-9380], Dünweg, Burkhard [0000-0001-7769-5865], Kremer, Kurt [0000-0003-1842-9369], Virnau, Peter [0000-0003-2340-3884], Daoulas, Kostas [0000-0001-9278-6036], and Apollo - University of Cambridge Repository
- Subjects
Paper ,Materials science ,molecular knots ,multiscale simulations ,polymer melts ,polymer modelling ,topological properties ,Structure (category theory) ,02 engineering and technology ,Quantum entanglement ,Topology ,Multiscale Simulation Methods for Soft Matter Systems ,01 natural sciences ,Spectral line ,Molecular dynamics ,Knot (unit) ,Chain (algebraic topology) ,Consistency (statistics) ,0103 physical sciences ,General Materials Science ,010306 general physics ,chemistry.chemical_classification ,Polymer ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Mathematics::Geometric Topology ,chemistry ,0210 nano-technology - Abstract
Recent theoretical studies have demonstrated that the behaviour of molecular knots is a sensitive indicator of polymer structure. Here, we use knots to verify the ability of two state-of-the-art algorithms—configuration assembly and hierarchical backmapping—to equilibrate high-molecular-weight (MW) polymer melts. Specifically, we consider melts with MWs equivalent to several tens of entanglement lengths and various chain flexibilities, generated with both strategies. We compare their unknotting probability, unknotting length, knot spectra, and knot length distributions. The excellent agreement between the two independent methods with respect to knotting properties provides an additional strong validation of their ability to equilibrate dense high-MW polymeric liquids. By demonstrating this consistency of knotting behaviour, our study opens the way for studying topological properties of polymer melts beyond time and length scales accessible to brute-force molecular dynamics simulations.
- Published
- 2021
- Full Text
- View/download PDF