Designing and understanding permanent microporosity in liquids

Autores
Melaugh, Gavin; Giri, Nicola; Davidson, Christine E.; James, Stuart L.; del Popolo, Mario Gabriel
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Standard microporous materials are typically crystalline solids that exhibit a regular array of cavities of uniform size and shape. Packing and directional bonding between molecular building blocks give rise to interstitial pores that confer size and shape-specific sorption properties to the material. In the liquid state interstitial cavities are transient. However, permanent and intrinsic "pores" can potentially be built into the structure of the molecules that constitute the liquid. With the aid of computer simulations we have designed, synthesised and characterised a series of liquids composed of hollow cage-like molecules, which are functionalised with hydrocarbon chains to make them liquid at accessible temperatures. Experiments and simulations demonstrate that chain length and size of terminal chain substituents can be used to tune, within certain margins, the permanence of intramolecular cavities in such neat liquids. Simulations identify a candidate "porous liquid" in which 30% of the cages remain empty in the liquid state. Absorbed methane molecules selectively occupy these empty cavities.
Fil: Melaugh, Gavin. The Queens University Of Belfast; Irlanda
Fil: Giri, Nicola. The Queens University Of Belfast; Irlanda
Fil: Davidson, Christine E.. The Queens University Of Belfast; Irlanda
Fil: James, Stuart L.. The Queens University Of Belfast; Irlanda
Fil: del Popolo, Mario Gabriel. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina
Materia
Computer Simulations
Porous Liquids
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/27848
Acceder
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spelling Designing and understanding permanent microporosity in liquidsMelaugh, GavinGiri, NicolaDavidson, Christine E.James, Stuart L.del Popolo, Mario GabrielComputer SimulationsPorous Liquidshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Standard microporous materials are typically crystalline solids that exhibit a regular array of cavities of uniform size and shape. Packing and directional bonding between molecular building blocks give rise to interstitial pores that confer size and shape-specific sorption properties to the material. In the liquid state interstitial cavities are transient. However, permanent and intrinsic "pores" can potentially be built into the structure of the molecules that constitute the liquid. With the aid of computer simulations we have designed, synthesised and characterised a series of liquids composed of hollow cage-like molecules, which are functionalised with hydrocarbon chains to make them liquid at accessible temperatures. Experiments and simulations demonstrate that chain length and size of terminal chain substituents can be used to tune, within certain margins, the permanence of intramolecular cavities in such neat liquids. Simulations identify a candidate "porous liquid" in which 30% of the cages remain empty in the liquid state. Absorbed methane molecules selectively occupy these empty cavities.Fil: Melaugh, Gavin. The Queens University Of Belfast; IrlandaFil: Giri, Nicola. The Queens University Of Belfast; IrlandaFil: Davidson, Christine E.. The Queens University Of Belfast; IrlandaFil: James, Stuart L.. The Queens University Of Belfast; IrlandaFil: del Popolo, Mario Gabriel. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; ArgentinaRoyal Society of Chemistry2014-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/27848Melaugh, Gavin; Giri, Nicola; Davidson, Christine E.; James, Stuart L.; del Popolo, Mario Gabriel; Designing and understanding permanent microporosity in liquids; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 16; 20; 3-2014; 9422-94311463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C4CP00582Ainfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C4CP00582A#!divAbstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T14:47:54Zoai:ri.conicet.gov.ar:11336/27848instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-12-23 14:47:55.165CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Designing and understanding permanent microporosity in liquids
title Designing and understanding permanent microporosity in liquids
spellingShingle Designing and understanding permanent microporosity in liquids
Melaugh, Gavin
Computer Simulations
Porous Liquids
title_short Designing and understanding permanent microporosity in liquids
title_full Designing and understanding permanent microporosity in liquids
title_fullStr Designing and understanding permanent microporosity in liquids
title_full_unstemmed Designing and understanding permanent microporosity in liquids
title_sort Designing and understanding permanent microporosity in liquids
dc.creator.none.fl_str_mv Melaugh, Gavin
Giri, Nicola
Davidson, Christine E.
James, Stuart L.
del Popolo, Mario Gabriel
author Melaugh, Gavin
author_facet Melaugh, Gavin
Giri, Nicola
Davidson, Christine E.
James, Stuart L.
del Popolo, Mario Gabriel
author_role author
author2 Giri, Nicola
Davidson, Christine E.
James, Stuart L.
del Popolo, Mario Gabriel
author2_role author
author
author
author
dc.subject.none.fl_str_mv Computer Simulations
Porous Liquids
topic Computer Simulations
Porous Liquids
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Standard microporous materials are typically crystalline solids that exhibit a regular array of cavities of uniform size and shape. Packing and directional bonding between molecular building blocks give rise to interstitial pores that confer size and shape-specific sorption properties to the material. In the liquid state interstitial cavities are transient. However, permanent and intrinsic "pores" can potentially be built into the structure of the molecules that constitute the liquid. With the aid of computer simulations we have designed, synthesised and characterised a series of liquids composed of hollow cage-like molecules, which are functionalised with hydrocarbon chains to make them liquid at accessible temperatures. Experiments and simulations demonstrate that chain length and size of terminal chain substituents can be used to tune, within certain margins, the permanence of intramolecular cavities in such neat liquids. Simulations identify a candidate "porous liquid" in which 30% of the cages remain empty in the liquid state. Absorbed methane molecules selectively occupy these empty cavities.
Fil: Melaugh, Gavin. The Queens University Of Belfast; Irlanda
Fil: Giri, Nicola. The Queens University Of Belfast; Irlanda
Fil: Davidson, Christine E.. The Queens University Of Belfast; Irlanda
Fil: James, Stuart L.. The Queens University Of Belfast; Irlanda
Fil: del Popolo, Mario Gabriel. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina
description Standard microporous materials are typically crystalline solids that exhibit a regular array of cavities of uniform size and shape. Packing and directional bonding between molecular building blocks give rise to interstitial pores that confer size and shape-specific sorption properties to the material. In the liquid state interstitial cavities are transient. However, permanent and intrinsic "pores" can potentially be built into the structure of the molecules that constitute the liquid. With the aid of computer simulations we have designed, synthesised and characterised a series of liquids composed of hollow cage-like molecules, which are functionalised with hydrocarbon chains to make them liquid at accessible temperatures. Experiments and simulations demonstrate that chain length and size of terminal chain substituents can be used to tune, within certain margins, the permanence of intramolecular cavities in such neat liquids. Simulations identify a candidate "porous liquid" in which 30% of the cages remain empty in the liquid state. Absorbed methane molecules selectively occupy these empty cavities.
publishDate 2014
dc.date.none.fl_str_mv 2014-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/27848
Melaugh, Gavin; Giri, Nicola; Davidson, Christine E.; James, Stuart L.; del Popolo, Mario Gabriel; Designing and understanding permanent microporosity in liquids; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 16; 20; 3-2014; 9422-9431
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/27848
identifier_str_mv Melaugh, Gavin; Giri, Nicola; Davidson, Christine E.; James, Stuart L.; del Popolo, Mario Gabriel; Designing and understanding permanent microporosity in liquids; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 16; 20; 3-2014; 9422-9431
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C4CP00582A
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C4CP00582A#!divAbstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.952241

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