Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators.
Authors
Kobayashi, Hideki
Publication Date
2021-04-29Journal Title
J Phys Condens Matter
ISSN
0953-8984
Publisher
IOP Publishing
Volume
33
Issue
20
Language
en
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Tubiana, L., Kobayashi, H., Potestio, R., Dünweg, B., Kremer, K., Virnau, P., & Daoulas, K. (2021). Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators.. J Phys Condens Matter, 33 (20) https://doi.org/10.1088/1361-648X/abf20c
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.
Keywords
Paper, Multiscale Simulation Methods for Soft Matter Systems, multiscale simulations, polymer modelling, polymer melts, topological properties, molecular knots
Sponsorship
European Commission Horizon 2020 (H2020) Research Infrastructures (RI) (676531)
Identifiers
cmabf20c, abf20c, jpcm-117943.r1
External DOI: https://doi.org/10.1088/1361-648X/abf20c
This record's URL: https://www.repository.cam.ac.uk/handle/1810/333837
Rights
Licence:
https://creativecommons.org/licenses/by/4.0/
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