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Isomorphs in nanoconfined liquids
We study in this paper the possible existence of Roskilde-simple liquids and their isomorphs in a rough-wall nanoconfinement. Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant in suitable nondimensionalized units. Two model liquids using molecul...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8494272/ https://www.ncbi.nlm.nih.gov/pubmed/34515711 http://dx.doi.org/10.1039/d1sm00233c |
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author | Carter, Benjamin M. G. D. Royall, C. Patrick Dyre, Jeppe C. Ingebrigtsen, Trond S. |
author_facet | Carter, Benjamin M. G. D. Royall, C. Patrick Dyre, Jeppe C. Ingebrigtsen, Trond S. |
author_sort | Carter, Benjamin M. G. D. |
collection | PubMed |
description | We study in this paper the possible existence of Roskilde-simple liquids and their isomorphs in a rough-wall nanoconfinement. Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant in suitable nondimensionalized units. Two model liquids using molecular dynamics computer simulations are considered: the single-component Lennard-Jones (LJ) liquid and the Kob–Andersen binary LJ mixture, both of which in the bulk phases are known to have good isomorphs. Nanoconfinement is implemented by adopting a slit-pore geometry with fcc crystalline walls; this implies inhomogenous density profiles both parallel and perpendicular to the confining walls. Despite this fact and consistent with an earlier study [Ingebrigtsen et al., Phys. Rev. Lett., 2013, 111, 235901] we find that these two nanoconfined liquids have isomorphs to a good approximation. More specifically, we show good invariance along the isomorphs of inhomogenous density profiles, mean-square displacements, and higher-order structures probed using the topological cluster classification algorithm. Our study thus provides an alternative framework for understanding nanoconfined liquids. |
format | Online Article Text |
id | pubmed-8494272 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-84942722021-10-25 Isomorphs in nanoconfined liquids Carter, Benjamin M. G. D. Royall, C. Patrick Dyre, Jeppe C. Ingebrigtsen, Trond S. Soft Matter Chemistry We study in this paper the possible existence of Roskilde-simple liquids and their isomorphs in a rough-wall nanoconfinement. Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant in suitable nondimensionalized units. Two model liquids using molecular dynamics computer simulations are considered: the single-component Lennard-Jones (LJ) liquid and the Kob–Andersen binary LJ mixture, both of which in the bulk phases are known to have good isomorphs. Nanoconfinement is implemented by adopting a slit-pore geometry with fcc crystalline walls; this implies inhomogenous density profiles both parallel and perpendicular to the confining walls. Despite this fact and consistent with an earlier study [Ingebrigtsen et al., Phys. Rev. Lett., 2013, 111, 235901] we find that these two nanoconfined liquids have isomorphs to a good approximation. More specifically, we show good invariance along the isomorphs of inhomogenous density profiles, mean-square displacements, and higher-order structures probed using the topological cluster classification algorithm. Our study thus provides an alternative framework for understanding nanoconfined liquids. The Royal Society of Chemistry 2021-09-13 /pmc/articles/PMC8494272/ /pubmed/34515711 http://dx.doi.org/10.1039/d1sm00233c Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/ |
spellingShingle | Chemistry Carter, Benjamin M. G. D. Royall, C. Patrick Dyre, Jeppe C. Ingebrigtsen, Trond S. Isomorphs in nanoconfined liquids |
title | Isomorphs in nanoconfined liquids |
title_full | Isomorphs in nanoconfined liquids |
title_fullStr | Isomorphs in nanoconfined liquids |
title_full_unstemmed | Isomorphs in nanoconfined liquids |
title_short | Isomorphs in nanoconfined liquids |
title_sort | isomorphs in nanoconfined liquids |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8494272/ https://www.ncbi.nlm.nih.gov/pubmed/34515711 http://dx.doi.org/10.1039/d1sm00233c |
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