Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid

The thermodynamic and structural properties of the 2D hexagonal soft-sites fluid are examined by integral equation theory benchmarked against extensive Monte Carlo simulations. Hexamers are built of six equal Lennard-Jones segments. Site-site integral equation theory is used to compute site–site cor...

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Detalles Bibliográficos
Autores principales: Hubman, Anže, Urbic, Tomaz
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10508885/
https://www.ncbi.nlm.nih.gov/pubmed/37727614
http://dx.doi.org/10.1080/08927022.2022.2096219
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author Hubman, Anže
Urbic, Tomaz
author_facet Hubman, Anže
Urbic, Tomaz
author_sort Hubman, Anže
collection PubMed
description The thermodynamic and structural properties of the 2D hexagonal soft-sites fluid are examined by integral equation theory benchmarked against extensive Monte Carlo simulations. Hexamers are built of six equal Lennard-Jones segments. Site-site integral equation theory is used to compute site–site correlation functions, excess internal energies and isotherms over a wide range of conditions and compared with results obtained from Monte Carlo simulations. Various approaches for computing the pressure are discussed as well. Satisfactory qualitative agreement between theory and simulations is found with details depending on the applied closure relation.
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spelling pubmed-105088852023-09-19 Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid Hubman, Anže Urbic, Tomaz Mol Simul Article The thermodynamic and structural properties of the 2D hexagonal soft-sites fluid are examined by integral equation theory benchmarked against extensive Monte Carlo simulations. Hexamers are built of six equal Lennard-Jones segments. Site-site integral equation theory is used to compute site–site correlation functions, excess internal energies and isotherms over a wide range of conditions and compared with results obtained from Monte Carlo simulations. Various approaches for computing the pressure are discussed as well. Satisfactory qualitative agreement between theory and simulations is found with details depending on the applied closure relation. 2022 2022-07-06 /pmc/articles/PMC10508885/ /pubmed/37727614 http://dx.doi.org/10.1080/08927022.2022.2096219 Text en https://creativecommons.org/licenses/by-nc-nd/4.0/This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial-NoDerivatives License (http://creativecommons.org/licenses/by-nc-nd/4.0/ (https://creativecommons.org/licenses/by-nc-nd/4.0/) ), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited, and is not altered, transformed, or built upon in any way.
spellingShingle Article
Hubman, Anže
Urbic, Tomaz
Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid
title Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid
title_full Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid
title_fullStr Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid
title_full_unstemmed Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid
title_short Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid
title_sort structure and thermodynamics of a 2d lennard-jones hexagonal fluid
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10508885/
https://www.ncbi.nlm.nih.gov/pubmed/37727614
http://dx.doi.org/10.1080/08927022.2022.2096219
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