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Article

A Legendre–Fenchel Transform for Molecular Stretching Energies

1
PoreLab, Department of Physics, Norwegian University of Science and Technology, NO–7491 Trondheim, Norway
2
PoreLab, Department of Chemistry, Norwegian University of Science and Technology, NO–7491 Trondheim, Norway
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Department of Mechanical and Industrial Engineering, Norwegian University of Science and Technology, NO–7491 Trondheim, Norway
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Department of Condensed Matter Physics, Universitat de Barcelona, Av.Diagonal 647, 08028 Barcelona, Spain
*
Authors to whom correspondence should be addressed.
Nanomaterials 2020, 10(12), 2355; https://doi.org/10.3390/nano10122355
Received: 10 November 2020 / Revised: 23 November 2020 / Accepted: 25 November 2020 / Published: 27 November 2020
(This article belongs to the Special Issue Nanoscale Thermodynamics)
Single-molecular polymers can be used to analyze to what extent thermodynamics applies when the size of the system is drastically reduced. We have recently verified using molecular-dynamics simulations that isometric and isotensional stretching of a small polymer result in Helmholtz and Gibbs stretching energies, which are not related to a Legendre transform, as they are for sufficiently long polymers. This disparity has also been observed experimentally. Using molecular dynamics simulations of polyethylene-oxide, we document for the first time that the Helmholtz and Gibbs stretching energies can be related by a Legendre–Fenchel transform. This opens up a possibility to apply this transform to other systems which are small in Hill’s sense. View Full-Text
Keywords: nanothermodynamics; polymers; molecular simulation; single-molecule stretching nanothermodynamics; polymers; molecular simulation; single-molecule stretching
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MDPI and ACS Style

Bering, E.; Bedeaux, D.; Kjelstrup, S.; de Wijn, A.S.; Latella, I.; Rubi, J.M. A Legendre–Fenchel Transform for Molecular Stretching Energies. Nanomaterials 2020, 10, 2355. https://doi.org/10.3390/nano10122355

AMA Style

Bering E, Bedeaux D, Kjelstrup S, de Wijn AS, Latella I, Rubi JM. A Legendre–Fenchel Transform for Molecular Stretching Energies. Nanomaterials. 2020; 10(12):2355. https://doi.org/10.3390/nano10122355

Chicago/Turabian Style

Bering, Eivind, Dick Bedeaux, Signe Kjelstrup, Astrid S. de Wijn, Ivan Latella, and J. M. Rubi. 2020. "A Legendre–Fenchel Transform for Molecular Stretching Energies" Nanomaterials 10, no. 12: 2355. https://doi.org/10.3390/nano10122355

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