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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Oxford University Press
2023
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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. |
format | Online Article Text |
id | pubmed-10279420 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Oxford University Press |
record_format | MEDLINE/PubMed |
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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