Metastable Knots in Confined Semiflexible Chains
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Doyle_Metastable knots.pdf
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Author(s)
Dai, Liang
Renner, C. Benjamin
Doyle, Patrick S.
Date Issued
April 2015
Journal
Macromolecules
Publisher
American Chemical Society (ACS)
Citation
Dai, Liang, C. Benjamin Renner, and Patrick S. Doyle. “Metastable Knots in Confined Semiflexible Chains.” Macromolecules 48, no. 8 (April 28, 2015): 2812–18.
Version
Author's final manuscript
Abstract
We study the size distribution of spontaneous knots on semiflexible chains confined in square cross-section channels using Monte Carlo simulations. The most probable knot size, i.e. the metastable knot size, is found to vary nonmonotonically with the channel size. In the case of weak confinement, the metastable knot size is larger than the knot size in bulk because the segments within the knot feel less channel confinement than the segments outside the knot, and the channel pushes the segments into knot cores to reduce the overall free energy. Conversely, in the case of strong confinement, the metastable knot size is smaller than the one in bulk because the segments within the knot experience more channel confinement, and the channel expels segments from the knot core. We demonstrate that a simple theory can capture this nonmonotonic behavior and quantitatively explain the metastable knot size as a function of the channel size. These results may have implications for tuning the channel size to either generate or screen knots.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1021/acs.macromol.5b00280
