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Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators
- Source :
- Journal of Physics: Condensed Matter
- Publication Year :
- 2021
- Publisher :
- Apollo - University of Cambridge Repository, 2021.
-
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.
- 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
Subjects
Details
- Database :
- OpenAIRE
- Journal :
- Journal of Physics: Condensed Matter
- Accession number :
- edsair.doi.dedup.....155fc05ece520f73834c752e2848e895
- Full Text :
- https://doi.org/10.17863/cam.68800