Ionic liquids nanoconfined in zeolite-templated carbon: A computational study

12 pags., 17 figs., 1 tab.

Detalles Bibliográficos
Autores: Montes-Campos, Hadrián, Méndez-Morales, T., Otero-Mato, J. Manuel, Cabeza, Oscar, Gallego, Luis J., Lomba, Enrique, Varela, Luis M.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2020
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/229181
Acceso en línea:http://hdl.handle.net/10261/229181
Access Level:acceso abierto
Palabra clave:Ionic liquids
Nanoconfinement
Zeolite-templated carbon
Carbon nanotubes
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spelling Ionic liquids nanoconfined in zeolite-templated carbon: A computational studyMontes-Campos, HadriánMéndez-Morales, T.Otero-Mato, J. ManuelCabeza, OscarGallego, Luis J.Lomba, EnriqueVarela, Luis M.Ionic liquidsNanoconfinementZeolite-templated carbonCarbon nanotubes12 pags., 17 figs., 1 tab.Molecular dynamics simulations are reported for a protic (ethylammonium nitrate) and an aprotic (1-ethyl-3-methylimidazolium tetrafluoroborate) ionic liquid nanoconfined inside a faujasite-templated carbon. The structure and dynamics of ionic species inside nanotubes of relevant sizes are studied in order to understand the behavior of the dense ionic solvents in the zeolite-templated carbon. The structure (density, coordination numbers) of the confined fluid reflects a mixed dimensionality inside the zeolite-templated carbon, while the single-particle dynamics shows fundamental changes relative to that of ionic liquids confined in carbon nanotubes. Finally, no significant differences are found between the protic and the aprotic ionic liquids, which seems to suggest that the influence of hydrogen bonding is heavily suppressed inside the zeolite-templated carbon.The financial support of the Spanish Ministry of Economy and Competitiveness (Projects MAT2017-89239-C2-1-P and MAT2017-89239-C2-2-P) is gratefully acknowledged. Moreover, this work was fundedby the Xunta de Galicia (ED431D 2017/06, ED431E 2018/08 and GRCED431C 2016/001). All these research projects were partially supportedby FEDER. H.M.-C. and J.M.O.-M. thank the Spanish Ministry of Education for their FPU grant. T. M.-M. thanks the Spanish Ministry of Science,Innovation and Universities for her Juan de la Cierva grant (IJC2018-036774-I). E.L acknowledges the support from the Agencia Estatal deInvestigación and Fondo Europeo de Desarrollo Regional (FEDER) undergrant No. FIS2017-89361-C3-2-P. Facilities provided by the Galician Supercomputing Centre (CESGA) are also acknowledged.Elsevier BVMinisterio de Economía y Competitividad (España)Xunta de GaliciaMinisterio de Ciencia, Innovación y Universidades (España)Centro de Supercomputación de GaliciaConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2021202120202021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/229181reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/MAT2017-89239-C2-1-Pinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/MAT2017-89239-C2-2-Phttp://dx.doi.org/10.1016/j.molliq.2020.114264Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2291812026-05-22T06:33:51Z
dc.title.none.fl_str_mv Ionic liquids nanoconfined in zeolite-templated carbon: A computational study
title Ionic liquids nanoconfined in zeolite-templated carbon: A computational study
spellingShingle Ionic liquids nanoconfined in zeolite-templated carbon: A computational study
Montes-Campos, Hadrián
Ionic liquids
Nanoconfinement
Zeolite-templated carbon
Carbon nanotubes
title_short Ionic liquids nanoconfined in zeolite-templated carbon: A computational study
title_full Ionic liquids nanoconfined in zeolite-templated carbon: A computational study
title_fullStr Ionic liquids nanoconfined in zeolite-templated carbon: A computational study
title_full_unstemmed Ionic liquids nanoconfined in zeolite-templated carbon: A computational study
title_sort Ionic liquids nanoconfined in zeolite-templated carbon: A computational study
dc.creator.none.fl_str_mv Montes-Campos, Hadrián
Méndez-Morales, T.
Otero-Mato, J. Manuel
Cabeza, Oscar
Gallego, Luis J.
Lomba, Enrique
Varela, Luis M.
author Montes-Campos, Hadrián
author_facet Montes-Campos, Hadrián
Méndez-Morales, T.
Otero-Mato, J. Manuel
Cabeza, Oscar
Gallego, Luis J.
Lomba, Enrique
Varela, Luis M.
author_role author
author2 Méndez-Morales, T.
Otero-Mato, J. Manuel
Cabeza, Oscar
Gallego, Luis J.
Lomba, Enrique
Varela, Luis M.
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
Xunta de Galicia
Ministerio de Ciencia, Innovación y Universidades (España)
Centro de Supercomputación de Galicia
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Ionic liquids
Nanoconfinement
Zeolite-templated carbon
Carbon nanotubes
topic Ionic liquids
Nanoconfinement
Zeolite-templated carbon
Carbon nanotubes
description 12 pags., 17 figs., 1 tab.
publishDate 2020
dc.date.none.fl_str_mv 2020
2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/229181
url http://hdl.handle.net/10261/229181
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/MAT2017-89239-C2-1-P
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/MAT2017-89239-C2-2-P
http://dx.doi.org/10.1016/j.molliq.2020.114264
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier BV
publisher.none.fl_str_mv Elsevier BV
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
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