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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...

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Autores principales: Prestipino, Santi, Costa, Gabriele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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”.
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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
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