Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
- Autores
- Gallaba, Dinuka H.; Albesa, Alberto Gustavo; Migone, Aldo D.
- Año de publicación
- 2016
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- We report on experimental (thermodynamics and kinetics) and computer simulation results for Xe sorption in ZIF-8. At temperatures below ∼145 K, there are two substeps present in adsorption isotherms (before saturation is reached). The substep that occurs at higher loadings was identified as corresponding to ZIF-8’s gate-opening transition. Above 145 K, this higher-loading substep is no longer resolvable. We determined the isosteric heat of adsorption for this system and obtained a value of 244 meV for sorption on the more strongly binding sites in the ZIF-8. We found that there is a peak in the isosteric heat of adsorption, as a function of sorbent loading, associated with the gate-opening transition. We estimated the heat of transition for gate-opening to have an upper bound of ∼30 meV. Our results for the isotherms and the isosteric heats are compared with those from our Monte Carlo computer simulations, obtained using both the structure of ZIF-8 before and after the gate-opening transition and a new set of mixed Lennard-Jones parameters. We conducted measurements for the sorption kinetics for this system. We found that, while the sorption occurs faster as the loading increases before the gate-opening transition, the equilibration times increase with loading in the gate-opening region, resulting in an unusual nonmonotonic behavior for the variation of this quantity as a function of sorbent loading.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/151335
Ver los metadatos del registro completo
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Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation StudyGallaba, Dinuka H.Albesa, Alberto GustavoMigone, Aldo D.FísicaQuímicaAdsorptionChemical structureIsothermsMetal organic frameworksSorptionWe report on experimental (thermodynamics and kinetics) and computer simulation results for Xe sorption in ZIF-8. At temperatures below ∼145 K, there are two substeps present in adsorption isotherms (before saturation is reached). The substep that occurs at higher loadings was identified as corresponding to ZIF-8’s gate-opening transition. Above 145 K, this higher-loading substep is no longer resolvable. We determined the isosteric heat of adsorption for this system and obtained a value of 244 meV for sorption on the more strongly binding sites in the ZIF-8. We found that there is a peak in the isosteric heat of adsorption, as a function of sorbent loading, associated with the gate-opening transition. We estimated the heat of transition for gate-opening to have an upper bound of ∼30 meV. Our results for the isotherms and the isosteric heats are compared with those from our Monte Carlo computer simulations, obtained using both the structure of ZIF-8 before and after the gate-opening transition and a new set of mixed Lennard-Jones parameters. We conducted measurements for the sorption kinetics for this system. We found that, while the sorption occurs faster as the loading increases before the gate-opening transition, the equilibration times increase with loading in the gate-opening region, resulting in an unusual nonmonotonic behavior for the variation of this quantity as a function of sorbent loading.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2016-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf16649-16657http://sedici.unlp.edu.ar/handle/10915/151335enginfo:eu-repo/semantics/altIdentifier/issn/1932-7447info:eu-repo/semantics/altIdentifier/issn/1932-7455info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.6b03481info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:19:53Zoai:sedici.unlp.edu.ar:10915/151335Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:19:53.263SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study |
| title |
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study |
| spellingShingle |
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study Gallaba, Dinuka H. Física Química Adsorption Chemical structure Isotherms Metal organic frameworks Sorption |
| title_short |
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study |
| title_full |
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study |
| title_fullStr |
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study |
| title_full_unstemmed |
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study |
| title_sort |
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study |
| dc.creator.none.fl_str_mv |
Gallaba, Dinuka H. Albesa, Alberto Gustavo Migone, Aldo D. |
| author |
Gallaba, Dinuka H. |
| author_facet |
Gallaba, Dinuka H. Albesa, Alberto Gustavo Migone, Aldo D. |
| author_role |
author |
| author2 |
Albesa, Alberto Gustavo Migone, Aldo D. |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
Física Química Adsorption Chemical structure Isotherms Metal organic frameworks Sorption |
| topic |
Física Química Adsorption Chemical structure Isotherms Metal organic frameworks Sorption |
| dc.description.none.fl_txt_mv |
We report on experimental (thermodynamics and kinetics) and computer simulation results for Xe sorption in ZIF-8. At temperatures below ∼145 K, there are two substeps present in adsorption isotherms (before saturation is reached). The substep that occurs at higher loadings was identified as corresponding to ZIF-8’s gate-opening transition. Above 145 K, this higher-loading substep is no longer resolvable. We determined the isosteric heat of adsorption for this system and obtained a value of 244 meV for sorption on the more strongly binding sites in the ZIF-8. We found that there is a peak in the isosteric heat of adsorption, as a function of sorbent loading, associated with the gate-opening transition. We estimated the heat of transition for gate-opening to have an upper bound of ∼30 meV. Our results for the isotherms and the isosteric heats are compared with those from our Monte Carlo computer simulations, obtained using both the structure of ZIF-8 before and after the gate-opening transition and a new set of mixed Lennard-Jones parameters. We conducted measurements for the sorption kinetics for this system. We found that, while the sorption occurs faster as the loading increases before the gate-opening transition, the equilibration times increase with loading in the gate-opening region, resulting in an unusual nonmonotonic behavior for the variation of this quantity as a function of sorbent loading. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| description |
We report on experimental (thermodynamics and kinetics) and computer simulation results for Xe sorption in ZIF-8. At temperatures below ∼145 K, there are two substeps present in adsorption isotherms (before saturation is reached). The substep that occurs at higher loadings was identified as corresponding to ZIF-8’s gate-opening transition. Above 145 K, this higher-loading substep is no longer resolvable. We determined the isosteric heat of adsorption for this system and obtained a value of 244 meV for sorption on the more strongly binding sites in the ZIF-8. We found that there is a peak in the isosteric heat of adsorption, as a function of sorbent loading, associated with the gate-opening transition. We estimated the heat of transition for gate-opening to have an upper bound of ∼30 meV. Our results for the isotherms and the isosteric heats are compared with those from our Monte Carlo computer simulations, obtained using both the structure of ZIF-8 before and after the gate-opening transition and a new set of mixed Lennard-Jones parameters. We conducted measurements for the sorption kinetics for this system. We found that, while the sorption occurs faster as the loading increases before the gate-opening transition, the equilibration times increase with loading in the gate-opening region, resulting in an unusual nonmonotonic behavior for the variation of this quantity as a function of sorbent loading. |
| publishDate |
2016 |
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2016-08 |
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article |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/151335 |
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eng |
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eng |
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