The recently published paper from Eivind Bering, Dick Bedeaux, Signe Kjelstrup, Astrid de Wijn, Ivan Latella and Miguel Rubi, entitled “A Legendre–Fenchel Transform for Molecular Stretching Energies” was selected by Nanomaterials as the “Editor’s Choice”.
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Congratulations to Eivind and his colleagues!
The publication is available here: https://www.mdpi.com/journal/nanomaterials/editors_choice
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.