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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/176057
A Legendre-Fenchel Transform for Molecular Stretching Energies
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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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BERING, Eivind, et al. A Legendre-Fenchel Transform for Molecular Stretching Energies. Nanomaterials. 2020. Vol. 10, num. 12, pags. 2355. ISSN 2079-4991. [consulted: 11 of August of 2026]. Available at: https://hdl.handle.net/2445/176057