Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations

We report a molecular simulation study for Cu–BTC metal–organic frameworks as carbon dioxide–methane separation devices. For this study we have computed adsorption and diffusion of methane and carbon dioxide in the structure, both as pure components and mixtures over the full range of bulk gas compo...

ver descrição completa

Detalhes bibliográficos
Autores: Gutiérrez Sevillano, Juan José, Caro Pérez, Alejandro, Dubbeldam, David, Calero, Sofía
Formato: artículo
Fecha de publicación:2011
País:España
Recursos:Universidad Pablo de Olavide (UPO)
Repositorio:RIO. Repositorio Institucional Olavide
Idioma:inglés
OAI Identifier:oai:rio.upo.es:10433/20012
Acesso em linha:https://hdl.handle.net/10433/20012
Access Level:acceso abierto
Palavra-chave:Zeolites
Molecular simulation
Adsorption
Diffusion
id ES_5e9e1cda9bb15bd01add267dedff650a
oai_identifier_str oai:rio.upo.es:10433/20012
network_acronym_str ES
network_name_str España
repository_id_str
spelling Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane SeparationsGutiérrez Sevillano, Juan JoséCaro Pérez, AlejandroDubbeldam, DavidCalero, SofíaZeolitesMolecular simulationAdsorptionDiffusionWe report a molecular simulation study for Cu–BTC metal–organic frameworks as carbon dioxide–methane separation devices. For this study we have computed adsorption and diffusion of methane and carbon dioxide in the structure, both as pure components and mixtures over the full range of bulk gas compositions. From the single component isotherms, mixture adsorption is predicted using the ideal adsorbed solution theory. These predictions are in very good agreement with our computed mixture isotherms and with previously reported data. Adsorption and diffusion selectivities and preferential sitings are also discussed with the aim to provide new molecular level information for all studied systems.RSC publishing20242024-02-0920112011-10-1320112011-10-13journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/10433/20012reponame:RIO. Repositorio Institucional Olavideinstname:Universidad Pablo de Olavide (UPO)InglésengMinisterio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 Not available CTQ2010-16077 SIMULACION MOLECULAR EN MATERIALES POROSOS CRISTALINOS COMO HERRAMIENTA PARA OPTIMIZAR PROCESOS DE INTERES TECNOLOGICO Y MEDIOAMBIENTALMinisterio de Educación y Ciencia Not available CTQ2007-63229 APLICACION DE TECNICAS COMPUTACIONALES EN EL DISEÑO DE NUEVOS MATERIALES MULTIFUNCIONALESopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:rio.upo.es:10433/200122026-06-13T12:46:27Z
dc.title.none.fl_str_mv Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
title Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
spellingShingle Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
Gutiérrez Sevillano, Juan José
Zeolites
Molecular simulation
Adsorption
Diffusion
title_short Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
title_full Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
title_fullStr Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
title_full_unstemmed Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
title_sort Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
dc.creator.none.fl_str_mv Gutiérrez Sevillano, Juan José
Caro Pérez, Alejandro
Dubbeldam, David
Calero, Sofía
author Gutiérrez Sevillano, Juan José
author_facet Gutiérrez Sevillano, Juan José
Caro Pérez, Alejandro
Dubbeldam, David
Calero, Sofía
author_role author
author2 Caro Pérez, Alejandro
Dubbeldam, David
Calero, Sofía
author2_role author
author
author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv Zeolites
Molecular simulation
Adsorption
Diffusion
topic Zeolites
Molecular simulation
Adsorption
Diffusion
description We report a molecular simulation study for Cu–BTC metal–organic frameworks as carbon dioxide–methane separation devices. For this study we have computed adsorption and diffusion of methane and carbon dioxide in the structure, both as pure components and mixtures over the full range of bulk gas compositions. From the single component isotherms, mixture adsorption is predicted using the ideal adsorbed solution theory. These predictions are in very good agreement with our computed mixture isotherms and with previously reported data. Adsorption and diffusion selectivities and preferential sitings are also discussed with the aim to provide new molecular level information for all studied systems.
publishDate 2011
dc.date.none.fl_str_mv 2011
2011-10-13
2011
2011-10-13
2024
2024-02-09
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/10433/20012
url https://hdl.handle.net/10433/20012
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 Not available CTQ2010-16077 SIMULACION MOLECULAR EN MATERIALES POROSOS CRISTALINOS COMO HERRAMIENTA PARA OPTIMIZAR PROCESOS DE INTERES TECNOLOGICO Y MEDIOAMBIENTAL
Ministerio de Educación y Ciencia Not available CTQ2007-63229 APLICACION DE TECNICAS COMPUTACIONALES EN EL DISEÑO DE NUEVOS MATERIALES MULTIFUNCIONALES
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
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
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv RSC publishing
publisher.none.fl_str_mv RSC publishing
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
_version_ 1869409141338931200
score 15,301603

Registos relacionados