Artículo

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" (2017) Journal of Physical Chemistry C. 121(13):7533-7541
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Abstract:

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.

Registro:

Documento: Artículo
Título:Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
Autor:Velasco, M.I.; Franzoni, M.B.; Franceschini, E.A.; Gonzalez Solveyra, E.; Scherlis, D.; Acosta, R.H.; Soler-Illia, G.J.A.A.
Filiación:FAMAF, Universidad Nacional de Córdoba, IFEG-CONICET, Córdoba, 5016, Argentina
INFIQC-CONICET, Departamento de Fisicoquímica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, Córdoba, 5000, Argentina
DQIAQF, Facultad de Ciencias Exactas y Naturales, Argentina
INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Ciudad Autónoma de Buenos Aires, C1428EHA, Argentina
Department of Biomedical Engineering, Department of Chemistry and Chemistry of Life Processes Institute, Northwestern University, Evanston, IL 60209, United States
Instituto de Nanosistemas, Universidad Nacional de General San Martín, Avenida 25 de Mayo y Francia, San Martín, 1650, Argentina
Palabras clave: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)
Año:2017
Volumen:121
Número:13
Página de inicio:7533
Página de fin:7541
DOI: http://dx.doi.org/10.1021/acs.jpcc.6b12511
Handle:http://hdl.handle.net/20.500.12110/paper_19327447_v121_n13_p7533_Velasco
Título revista:Journal of Physical Chemistry C
Título revista abreviado:J. Phys. Chem. C
ISSN:19327447
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v121_n13_p7533_Velasco

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Citas:

---------- APA ----------
Velasco, M.I., Franzoni, M.B., Franceschini, E.A., Gonzalez Solveyra, E., Scherlis, D., Acosta, R.H. & Soler-Illia, G.J.A.A. (2017) . Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations. Journal of Physical Chemistry C, 121(13), 7533-7541.
http://dx.doi.org/10.1021/acs.jpcc.6b12511
---------- CHICAGO ----------
Velasco, M.I., Franzoni, M.B., Franceschini, E.A., Gonzalez Solveyra, E., Scherlis, D., Acosta, R.H., et al. "Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations" . Journal of Physical Chemistry C 121, no. 13 (2017) : 7533-7541.
http://dx.doi.org/10.1021/acs.jpcc.6b12511
---------- MLA ----------
Velasco, M.I., Franzoni, M.B., Franceschini, E.A., Gonzalez Solveyra, E., Scherlis, D., Acosta, R.H., et al. "Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations" . Journal of Physical Chemistry C, vol. 121, no. 13, 2017, pp. 7533-7541.
http://dx.doi.org/10.1021/acs.jpcc.6b12511
---------- VANCOUVER ----------
Velasco, M.I., Franzoni, M.B., Franceschini, E.A., Gonzalez Solveyra, E., Scherlis, D., Acosta, R.H., et al. Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations. J. Phys. Chem. C. 2017;121(13):7533-7541.
http://dx.doi.org/10.1021/acs.jpcc.6b12511