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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Velasco, M.I., Franzoni, M.B., Franceschini, E.A., Gonzalez Solveyra, E., Scherlis, D., Acosta, R.H., Soler-Illia, G.J.A.A.
Formato: JOUR
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: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 todo:paper_19327447_v121_n13_p7533_Velasco
record_format dspace
spelling todo:paper_19327447_v121_n13_p7533_Velasco2023-10-03T16:36:04Z Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations Velasco, M.I. Franzoni, M.B. Franceschini, E.A. Gonzalez Solveyra, E. Scherlis, D. Acosta, R.H. Soler-Illia, G.J.A.A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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)
Velasco, M.I.
Franzoni, M.B.
Franceschini, E.A.
Gonzalez Solveyra, E.
Scherlis, D.
Acosta, R.H.
Soler-Illia, G.J.A.A.
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.
format JOUR
author Velasco, M.I.
Franzoni, M.B.
Franceschini, E.A.
Gonzalez Solveyra, E.
Scherlis, D.
Acosta, R.H.
Soler-Illia, G.J.A.A.
author_facet Velasco, M.I.
Franzoni, M.B.
Franceschini, E.A.
Gonzalez Solveyra, E.
Scherlis, D.
Acosta, R.H.
Soler-Illia, G.J.A.A.
author_sort Velasco, M.I.
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
url http://hdl.handle.net/20.500.12110/paper_19327447_v121_n13_p7533_Velasco
work_keys_str_mv AT velascomi waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations
AT franzonimb waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations
AT franceschiniea waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations
AT gonzalezsolveyrae waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations
AT scherlisd waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations
AT acostarh waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations
AT solerilliagjaa waterconfinedinmesoporoustio2aerosolsinsightsfromnmrexperimentsandmoleculardynamicssimulations
_version_ 1782028881517084672

Ejemplares similares