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Condensation and Crystal Nucleation in a Lattice Gas with a Realistic Phase Diagram
We reconsider model II of Orban et al. (J. Chem. Phys. 1968, 49, 1778–1783), a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from occupying sites up to third neighbors on the squa...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8953323/ https://www.ncbi.nlm.nih.gov/pubmed/35327929 http://dx.doi.org/10.3390/e24030419 |
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author | Prestipino, Santi Costa, Gabriele |
author_facet | Prestipino, Santi Costa, Gabriele |
author_sort | Prestipino, Santi |
collection | PubMed |
description | We reconsider model II of Orban et al. (J. Chem. Phys. 1968, 49, 1778–1783), a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from occupying sites up to third neighbors on the square lattice, while attracting (with decreasing strength) particles sitting at fourth- or fifth-neighbor sites. To make the model more realistic, we assume a finite repulsion at third-neighbor distance, with the result that a second crystalline phase appears at higher pressures. However, the similarity with real-world substances is only partial: Upon closer inspection, the alleged liquid–vapor transition turns out to be a continuous (albeit sharp) crossover, even near the putative triple point. Closer to the standard picture is instead the freezing transition, as we show by computing the free-energy barrier relative to crystal nucleation from the “liquid”. |
format | Online Article Text |
id | pubmed-8953323 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-89533232022-03-26 Condensation and Crystal Nucleation in a Lattice Gas with a Realistic Phase Diagram Prestipino, Santi Costa, Gabriele Entropy (Basel) Article We reconsider model II of Orban et al. (J. Chem. Phys. 1968, 49, 1778–1783), a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from occupying sites up to third neighbors on the square lattice, while attracting (with decreasing strength) particles sitting at fourth- or fifth-neighbor sites. To make the model more realistic, we assume a finite repulsion at third-neighbor distance, with the result that a second crystalline phase appears at higher pressures. However, the similarity with real-world substances is only partial: Upon closer inspection, the alleged liquid–vapor transition turns out to be a continuous (albeit sharp) crossover, even near the putative triple point. Closer to the standard picture is instead the freezing transition, as we show by computing the free-energy barrier relative to crystal nucleation from the “liquid”. MDPI 2022-03-17 /pmc/articles/PMC8953323/ /pubmed/35327929 http://dx.doi.org/10.3390/e24030419 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Prestipino, Santi Costa, Gabriele Condensation and Crystal Nucleation in a Lattice Gas with a Realistic Phase Diagram |
title | Condensation and Crystal Nucleation in a Lattice Gas with a Realistic Phase Diagram |
title_full | Condensation and Crystal Nucleation in a Lattice Gas with a Realistic Phase Diagram |
title_fullStr | Condensation and Crystal Nucleation in a Lattice Gas with a Realistic Phase Diagram |
title_full_unstemmed | Condensation and Crystal Nucleation in a Lattice Gas with a Realistic Phase Diagram |
title_short | Condensation and Crystal Nucleation in a Lattice Gas with a Realistic Phase Diagram |
title_sort | condensation and crystal nucleation in a lattice gas with a realistic phase diagram |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8953323/ https://www.ncbi.nlm.nih.gov/pubmed/35327929 http://dx.doi.org/10.3390/e24030419 |
work_keys_str_mv | AT prestipinosanti condensationandcrystalnucleationinalatticegaswitharealisticphasediagram AT costagabriele condensationandcrystalnucleationinalatticegaswitharealisticphasediagram |