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Emergent structural correlations in dense liquids

The complete quantitative description of the structure of dense and supercooled liquids remains a notoriously difficult problem in statistical physics. Most studies to date focus solely on two-body structural correlations, and only a handful of papers have sought to consider additional three-body co...

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Autores principales: Pihlajamaa, Ilian, Laudicina, Corentin C L, Luo, Chengjie, Janssen, Liesbeth M C
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10279420/
https://www.ncbi.nlm.nih.gov/pubmed/37342651
http://dx.doi.org/10.1093/pnasnexus/pgad184
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author Pihlajamaa, Ilian
Laudicina, Corentin C L
Luo, Chengjie
Janssen, Liesbeth M C
author_facet Pihlajamaa, Ilian
Laudicina, Corentin C L
Luo, Chengjie
Janssen, Liesbeth M C
author_sort Pihlajamaa, Ilian
collection PubMed
description The complete quantitative description of the structure of dense and supercooled liquids remains a notoriously difficult problem in statistical physics. Most studies to date focus solely on two-body structural correlations, and only a handful of papers have sought to consider additional three-body correlations. Here, we go beyond the state of the art by extracting many-body static structure factors from molecular dynamics simulations and by deriving accurate approximations up to the six-body structure factor via density functional theory. We find that supercooling manifestly increases four-body correlations, akin to the two- and three-body case. However, at small wave numbers, we observe that the four-point structure of a liquid drastically changes upon supercooling, both qualitatively and quantitatively, which is not the case in two-point structural correlations. This indicates that theories of the structure or dynamics of dense liquids should incorporate many-body correlations beyond the two-particle level to fully capture their intricate behavior.
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spelling pubmed-102794202023-06-20 Emergent structural correlations in dense liquids Pihlajamaa, Ilian Laudicina, Corentin C L Luo, Chengjie Janssen, Liesbeth M C PNAS Nexus Physical Sciences and Engineering The complete quantitative description of the structure of dense and supercooled liquids remains a notoriously difficult problem in statistical physics. Most studies to date focus solely on two-body structural correlations, and only a handful of papers have sought to consider additional three-body correlations. Here, we go beyond the state of the art by extracting many-body static structure factors from molecular dynamics simulations and by deriving accurate approximations up to the six-body structure factor via density functional theory. We find that supercooling manifestly increases four-body correlations, akin to the two- and three-body case. However, at small wave numbers, we observe that the four-point structure of a liquid drastically changes upon supercooling, both qualitatively and quantitatively, which is not the case in two-point structural correlations. This indicates that theories of the structure or dynamics of dense liquids should incorporate many-body correlations beyond the two-particle level to fully capture their intricate behavior. Oxford University Press 2023-06-19 /pmc/articles/PMC10279420/ /pubmed/37342651 http://dx.doi.org/10.1093/pnasnexus/pgad184 Text en © The Author(s) 2023. Published by Oxford University Press on behalf of National Academy of Sciences. https://creativecommons.org/licenses/by/4.0/This is an Open Access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Physical Sciences and Engineering
Pihlajamaa, Ilian
Laudicina, Corentin C L
Luo, Chengjie
Janssen, Liesbeth M C
Emergent structural correlations in dense liquids
title Emergent structural correlations in dense liquids
title_full Emergent structural correlations in dense liquids
title_fullStr Emergent structural correlations in dense liquids
title_full_unstemmed Emergent structural correlations in dense liquids
title_short Emergent structural correlations in dense liquids
title_sort emergent structural correlations in dense liquids
topic Physical Sciences and Engineering
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10279420/
https://www.ncbi.nlm.nih.gov/pubmed/37342651
http://dx.doi.org/10.1093/pnasnexus/pgad184
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