Development of a Helmholtz free energy equation of state for fluid and solid phases via artificial neural networks
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Published version
Author(s)
Chaparro, gustavo
Muller, Erich
Type
Journal Article
Abstract
A longstanding challenge in thermodynamics has been the development of a unified analytical expression for the free energy of matter capable of describing all thermodynamic properties. Although significant strides have been made in modeling fluid phases using continuous equations of state (EoSs), the crystalline state has remained largely unexplored because of its complexity. This work introduces an approach that employs artificial neural networks to construct an EoS directly from comprehensive molecular simulation data. The efficacy of this method is demonstrated through application to the Mie potential, resulting in a thermodynamically consistent model seamlessly bridging fluid and crystalline phases. The proposed EoS accurately predicts metastable regions, enabling a comprehensive characterization of the phase diagram, which includes the critical and triple points.
Date Issued
2024-12-19
Date Acceptance
2024-11-27
Citation
Communications Physics, 2024, 7
ISSN
2399-3650
Publisher
Nature Portfolio
Journal / Book Title
Communications Physics
Volume
7
Copyright Statement
© 2024 The Author(s). This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
License URL
Identifier
https://www.nature.com/articles/s42005-024-01892-3
Publication Status
Published
Article Number
406
Date Publish Online
2024-12-19