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A Legendre–Fenchel Transform for Molecular Stretching Energies
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 stretc...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7761515/ https://www.ncbi.nlm.nih.gov/pubmed/33260922 http://dx.doi.org/10.3390/nano10122355 |
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author | Bering, Eivind Bedeaux, Dick Kjelstrup, Signe de Wijn, Astrid S. Latella, Ivan Rubi, J. Miguel |
author_facet | Bering, Eivind Bedeaux, Dick Kjelstrup, Signe de Wijn, Astrid S. Latella, Ivan Rubi, J. Miguel |
author_sort | Bering, Eivind |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-7761515 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-77615152020-12-26 A Legendre–Fenchel Transform for Molecular Stretching Energies Bering, Eivind Bedeaux, Dick Kjelstrup, Signe de Wijn, Astrid S. Latella, Ivan Rubi, J. Miguel Nanomaterials (Basel) Article 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. MDPI 2020-11-27 /pmc/articles/PMC7761515/ /pubmed/33260922 http://dx.doi.org/10.3390/nano10122355 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Bering, Eivind Bedeaux, Dick Kjelstrup, Signe de Wijn, Astrid S. Latella, Ivan Rubi, J. Miguel A Legendre–Fenchel Transform for Molecular Stretching Energies |
title | A Legendre–Fenchel Transform for Molecular Stretching Energies |
title_full | A Legendre–Fenchel Transform for Molecular Stretching Energies |
title_fullStr | A Legendre–Fenchel Transform for Molecular Stretching Energies |
title_full_unstemmed | A Legendre–Fenchel Transform for Molecular Stretching Energies |
title_short | A Legendre–Fenchel Transform for Molecular Stretching Energies |
title_sort | legendre–fenchel transform for molecular stretching energies |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7761515/ https://www.ncbi.nlm.nih.gov/pubmed/33260922 http://dx.doi.org/10.3390/nano10122355 |
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