Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters

Hydroquinone clathrates (HQ clathrates) are highly structured crystalline materials with promising application in carbon separation and sequestration, and also in hydrogen storage. In this study, molecular simulation techniques are employed to analyze the structure of β-HQ clathrates using local bon...

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Autores: Rodríguez García, Brais, Algaba Fernández, Jesús, Jiménez Blas, Felipe, Pérez Rodríguez, Martín, Martínez Piñeiro, Manuel
Tipo de recurso: artículo
Fecha de publicación:2025
País:España
Institución:Universidad de Huelva (UHU)
Repositorio:Arias Montano. Repositorio Institucional de la Universidad de Huelva
Idioma:inglés
OAI Identifier:oai:ariasmontano.uhu.es:10272/27531
Acceso en línea:https://hdl.handle.net/10272/27531
Access Level:acceso abierto
Palabra clave:2307 Química Física
3312 Tecnología de Materiales
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spelling Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order ParametersRodríguez García, BraisAlgaba Fernández, JesúsJiménez Blas, FelipePérez Rodríguez, MartínMartínez Piñeiro, Manuel2307 Química Física3312 Tecnología de MaterialesHydroquinone clathrates (HQ clathrates) are highly structured crystalline materials with promising application in carbon separation and sequestration, and also in hydrogen storage. In this study, molecular simulation techniques are employed to analyze the structure of β-HQ clathrates using local bond order parameters. The methodology is based on the definition by Steinhardt and Lechner−Dellago of the averaged bond order parameters, which allow a precise differentiation between solid and liquid phases. Using molecular dynamics simulations, we evaluate the role of guest molecules such as CO2 and CH4 in the stability and formation of clathrates. In this study, we determine and test an optimal combination of bond order parameters (q̅12−q̅8) capable of accurately characterizing phase transitions with a classification error of less than 0.001%. The proposed method is able to qualitatively and quantitatively discern the membership of each molecule to the different phases during the crystallization and dissociation processes, demonstrating its effectiveness in the study of the dynamics of HQ clathrate at different pressure and temperature conditions. The results of this work provide a solid and applicable theoretical framework intended to further provide insight into the nucleation process of this system, contributing to its understanding.American Chemical Society20252025-01-0120252025-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/10272/27531reponame:Arias Montano. Repositorio Institucional de la Universidad de Huelvainstname:Universidad de Huelva (UHU)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:ariasmontano.uhu.es:10272/275312026-06-02T14:58:11Z
dc.title.none.fl_str_mv Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters
title Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters
spellingShingle Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters
Rodríguez García, Brais
2307 Química Física
3312 Tecnología de Materiales
title_short Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters
title_full Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters
title_fullStr Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters
title_full_unstemmed Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters
title_sort Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters
dc.creator.none.fl_str_mv Rodríguez García, Brais
Algaba Fernández, Jesús
Jiménez Blas, Felipe
Pérez Rodríguez, Martín
Martínez Piñeiro, Manuel
author Rodríguez García, Brais
author_facet Rodríguez García, Brais
Algaba Fernández, Jesús
Jiménez Blas, Felipe
Pérez Rodríguez, Martín
Martínez Piñeiro, Manuel
author_role author
author2 Algaba Fernández, Jesús
Jiménez Blas, Felipe
Pérez Rodríguez, Martín
Martínez Piñeiro, Manuel
author2_role author
author
author
author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv 2307 Química Física
3312 Tecnología de Materiales
topic 2307 Química Física
3312 Tecnología de Materiales
description Hydroquinone clathrates (HQ clathrates) are highly structured crystalline materials with promising application in carbon separation and sequestration, and also in hydrogen storage. In this study, molecular simulation techniques are employed to analyze the structure of β-HQ clathrates using local bond order parameters. The methodology is based on the definition by Steinhardt and Lechner−Dellago of the averaged bond order parameters, which allow a precise differentiation between solid and liquid phases. Using molecular dynamics simulations, we evaluate the role of guest molecules such as CO2 and CH4 in the stability and formation of clathrates. In this study, we determine and test an optimal combination of bond order parameters (q̅12−q̅8) capable of accurately characterizing phase transitions with a classification error of less than 0.001%. The proposed method is able to qualitatively and quantitatively discern the membership of each molecule to the different phases during the crystallization and dissociation processes, demonstrating its effectiveness in the study of the dynamics of HQ clathrate at different pressure and temperature conditions. The results of this work provide a solid and applicable theoretical framework intended to further provide insight into the nucleation process of this system, contributing to its understanding.
publishDate 2025
dc.date.none.fl_str_mv 2025
2025-01-01
2025
2025-01-01
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/10272/27531
url https://hdl.handle.net/10272/27531
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 4.0 International
http://creativecommons.org/licenses/by/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 4.0 International
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Arias Montano. Repositorio Institucional de la Universidad de Huelva
instname:Universidad de Huelva (UHU)
instname_str Universidad de Huelva (UHU)
reponame_str Arias Montano. Repositorio Institucional de la Universidad de Huelva
collection Arias Montano. Repositorio Institucional de la Universidad de Huelva
repository.name.fl_str_mv
repository.mail.fl_str_mv
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