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Title: A Legendre-Fenchel Transform for Molecular Stretching Energies
Author: Bering, Eivind
Bedeaux, Dick
Kjelstrup, Signe
de Wijn, Astrid
Latella, Iván
Rubí Capaceti, José Miguel
Keywords: Termodinàmica
Issue Date: 27-Nov-2020
Publisher: MDPI
Abstract: 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.
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It is part of: Nanomaterials, 2020, vol. 10, num. 12, p. 2355
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ISSN: 2079-4991
Appears in Collections:Articles publicats en revistes (Física de la Matèria Condensada)

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