Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations

The adsorption of water vapor in mesoporous TiO2 was studied by nuclear magnetic resonance (NMR) and multiscale molecular dynamics simulations. Three different water environments were distinguished and quantified: a first layer, where strongly bound water molecules exist at the inner surfaces; a sec...

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Autores principales:	Franceschini, Esteban Andrés, Gonzalez Solveyra, Estefania, Soler Illia, Galo Juan de Avila Arturo
Publicado:	2017
Materias:	Molecular dynamics Molecules Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Pore size Porous materials Titanium dioxide Adsorption of water vapors Bound water molecules Hydrophilic materials Molecular dynamics simulations Nano-porous materials Nuclear magnetic resonance(NMR) Restricted mobilities Synergistic combinations Driers (materials)
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v121_n13_p7533_Velasco http://hdl.handle.net/20.500.12110/paper_19327447_v121_n13_p7533_Velasco
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_19327447_v121_n13_p7533_Velasco
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spelling	paper:paper_19327447_v121_n13_p7533_Velasco2023-06-08T16:31:40Z Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations Franceschini, Esteban Andrés Gonzalez Solveyra, Estefania Soler Illia, Galo Juan de Avila Arturo Molecular dynamics Molecules Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Pore size Porous materials Titanium dioxide Adsorption of water vapors Bound water molecules Hydrophilic materials Molecular dynamics simulations Nano-porous materials Nuclear magnetic resonance(NMR) Restricted mobilities Synergistic combinations Driers (materials) The adsorption of water vapor in mesoporous TiO2 was studied by nuclear magnetic resonance (NMR) and multiscale molecular dynamics simulations. Three different water environments were distinguished and quantified: a first layer, where strongly bound water molecules exist at the inner surfaces; a second less structured layer but still with restricted mobility; and a bulk-like fraction of mobile water. The obtained NMR results can be explained in the framework of molecular dynamics simulations that give insight on the filling mechanisms in TiO2 nanoporous materials. For these highly hydrophilic materials, it is shown that adsorption isotherms may render a smaller effective pore size due to the presence of a layer of highly bound water. The synergistic combination of experimental NMR data and MD simulations renders a detailed analysis of the water dynamics inside the titania pore space. © 2017 American Chemical Society. Fil:Franceschini, E.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Gonzalez Solveyra, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Soler-Illia, G.J.A.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v121_n13_p7533_Velasco http://hdl.handle.net/20.500.12110/paper_19327447_v121_n13_p7533_Velasco
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Molecular dynamics Molecules Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Pore size Porous materials Titanium dioxide Adsorption of water vapors Bound water molecules Hydrophilic materials Molecular dynamics simulations Nano-porous materials Nuclear magnetic resonance(NMR) Restricted mobilities Synergistic combinations Driers (materials)
spellingShingle	Molecular dynamics Molecules Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Pore size Porous materials Titanium dioxide Adsorption of water vapors Bound water molecules Hydrophilic materials Molecular dynamics simulations Nano-porous materials Nuclear magnetic resonance(NMR) Restricted mobilities Synergistic combinations Driers (materials) Franceschini, Esteban Andrés Gonzalez Solveyra, Estefania Soler Illia, Galo Juan de Avila Arturo Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
topic_facet	Molecular dynamics Molecules Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Pore size Porous materials Titanium dioxide Adsorption of water vapors Bound water molecules Hydrophilic materials Molecular dynamics simulations Nano-porous materials Nuclear magnetic resonance(NMR) Restricted mobilities Synergistic combinations Driers (materials)
description	The adsorption of water vapor in mesoporous TiO2 was studied by nuclear magnetic resonance (NMR) and multiscale molecular dynamics simulations. Three different water environments were distinguished and quantified: a first layer, where strongly bound water molecules exist at the inner surfaces; a second less structured layer but still with restricted mobility; and a bulk-like fraction of mobile water. The obtained NMR results can be explained in the framework of molecular dynamics simulations that give insight on the filling mechanisms in TiO2 nanoporous materials. For these highly hydrophilic materials, it is shown that adsorption isotherms may render a smaller effective pore size due to the presence of a layer of highly bound water. The synergistic combination of experimental NMR data and MD simulations renders a detailed analysis of the water dynamics inside the titania pore space. © 2017 American Chemical Society.
author	Franceschini, Esteban Andrés Gonzalez Solveyra, Estefania Soler Illia, Galo Juan de Avila Arturo
author_facet	Franceschini, Esteban Andrés Gonzalez Solveyra, Estefania Soler Illia, Galo Juan de Avila Arturo
author_sort	Franceschini, Esteban Andrés
title	Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
title_short	Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
title_full	Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
title_fullStr	Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
title_full_unstemmed	Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
title_sort	water confined in mesoporous tio2 aerosols: insights from nmr experiments and molecular dynamics simulations
publishDate	2017
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v121_n13_p7533_Velasco http://hdl.handle.net/20.500.12110/paper_19327447_v121_n13_p7533_Velasco
work_keys_str_mv	AT franceschiniestebanandres waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations AT gonzalezsolveyraestefania waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations AT solerilliagalojuandeavilaarturo waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations
_version_	1768542618027819008

Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations

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