Molecular dynamics studies of knotted polymers

DelloStritto, Mark; Micheletti, Cristian; Klein, Michael L.

doi:10.1063/5.0237773

Title: Molecular dynamics studies of knotted polymers

Journal Article · 22 December 2024 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0237773 · OSTI ID:2483701

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Molecular dynamics calculations have been used to explore the influence of knots on the strength of a polymer strand. In particular, the mechanism of breaking 31, 41, 51, and 52 prime knots has been studied using two very different models to represent the polymer: (1) the generic coarse-grained (CG) bead model of polymer physics and (2) a state-of-the-art machine learned atomistic neural network (NN) potential for polyethylene derived from electronic structure calculations. While there is a broad overall agreement between the results on the influence of the pulling rate on chain rupture based on the CG and atomistic NN models, for the simple 31 and 41 knots, significant differences are found for the more complex 51 and 52 knots. Notably, in the latter case, the NN model more frequently predicts that these knots can break not only at the crossings at the entrance/exit but also at one of the central crossing points. The relative smoothness of the CG potential energy surface also leads to stabilization of tighter knots compared to the more realistic NN model.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; SC0019394

OSTI ID:: 2483701

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 161; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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