A simulation study of linker vacancy distribution and its effect on UiO-66 stability

In this work, we computationally investigate the impact of the distribution of linker vacancies on the relative stability of defected UiO-66 structures. Analysis of a significant number of defected structures reveals that higher defect numbers correlate with lower stability, but variations in missin...

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Detalles Bibliográficos
Autores: Acuna-Yeomans, Esteban, Gutiérrez Sevillano, Juan José, Dubbeldam, David, Calero, Sofía
Tipo de recurso: artículo
Fecha de publicación:2024
País:España
Institución:Universidad Pablo de Olavide (UPO)
Repositorio:RIO. Repositorio Institucional Olavide
Idioma:inglés
OAI Identifier:oai:rio.upo.es:10433/25834
Acceso en línea:https://hdl.handle.net/10433/25834
Access Level:acceso abierto
Palabra clave:Simulación Molecular
MOFs
Monte Carlo
Dinámica Molecular
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spelling A simulation study of linker vacancy distribution and its effect on UiO-66 stabilityAcuna-Yeomans, EstebanGutiérrez Sevillano, Juan JoséDubbeldam, DavidCalero, SofíaSimulación MolecularMOFsMonte CarloDinámica MolecularIn this work, we computationally investigate the impact of the distribution of linker vacancies on the relative stability of defected UiO-66 structures. Analysis of a significant number of defected structures reveals that higher defect numbers correlate with lower stability, but variations in missing linker distribution and orientation contribute to widely differing amorphization pressures. Our results suggest that structures with more evenly distributed vacancies exhibit a positive linear relationship between amorphization pressure and bulk modulus. Furthermore, we found structures with a disproportionate number of missing linkers with the same orientation and structures where a large volume of the framework remains pristine, display outlier behavior in this respect. Evaluation of anisotropic elastic moduli uncovers directional instability in structures with a high number of vacancies with the same orientation. These findings have important implications for designing and optimizing UiO-66-based materials, aiding in defect configuration selection for specific applications.Elsevier20262026-01-2620242024-01-0120242024-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/10433/25834reponame:RIO. Repositorio Institucional Olavideinstname:Universidad Pablo de Olavide (UPO)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:rio.upo.es:10433/258342026-06-13T12:46:27Z
dc.title.none.fl_str_mv A simulation study of linker vacancy distribution and its effect on UiO-66 stability
title A simulation study of linker vacancy distribution and its effect on UiO-66 stability
spellingShingle A simulation study of linker vacancy distribution and its effect on UiO-66 stability
Acuna-Yeomans, Esteban
Simulación Molecular
MOFs
Monte Carlo
Dinámica Molecular
title_short A simulation study of linker vacancy distribution and its effect on UiO-66 stability
title_full A simulation study of linker vacancy distribution and its effect on UiO-66 stability
title_fullStr A simulation study of linker vacancy distribution and its effect on UiO-66 stability
title_full_unstemmed A simulation study of linker vacancy distribution and its effect on UiO-66 stability
title_sort A simulation study of linker vacancy distribution and its effect on UiO-66 stability
dc.creator.none.fl_str_mv Acuna-Yeomans, Esteban
Gutiérrez Sevillano, Juan José
Dubbeldam, David
Calero, Sofía
author Acuna-Yeomans, Esteban
author_facet Acuna-Yeomans, Esteban
Gutiérrez Sevillano, Juan José
Dubbeldam, David
Calero, Sofía
author_role author
author2 Gutiérrez Sevillano, Juan José
Dubbeldam, David
Calero, Sofía
author2_role author
author
author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv Simulación Molecular
MOFs
Monte Carlo
Dinámica Molecular
topic Simulación Molecular
MOFs
Monte Carlo
Dinámica Molecular
description In this work, we computationally investigate the impact of the distribution of linker vacancies on the relative stability of defected UiO-66 structures. Analysis of a significant number of defected structures reveals that higher defect numbers correlate with lower stability, but variations in missing linker distribution and orientation contribute to widely differing amorphization pressures. Our results suggest that structures with more evenly distributed vacancies exhibit a positive linear relationship between amorphization pressure and bulk modulus. Furthermore, we found structures with a disproportionate number of missing linkers with the same orientation and structures where a large volume of the framework remains pristine, display outlier behavior in this respect. Evaluation of anisotropic elastic moduli uncovers directional instability in structures with a high number of vacancies with the same orientation. These findings have important implications for designing and optimizing UiO-66-based materials, aiding in defect configuration selection for specific applications.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024-01-01
2024
2024-01-01
2026
2026-01-26
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/10433/25834
url https://hdl.handle.net/10433/25834
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:RIO. Repositorio Institucional Olavide
instname:Universidad Pablo de Olavide (UPO)
instname_str Universidad Pablo de Olavide (UPO)
reponame_str RIO. Repositorio Institucional Olavide
collection RIO. Repositorio Institucional Olavide
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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