jp6b12511_si_001.pdf (1.06 MB)
Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
journal contribution
posted on 2017-03-10, 00:00 authored by Manuel
I. Velasco, M. Belén Franzoni, Esteban A. Franceschini, Estefanía Gonzalez Solveyra, Damián Scherlis, Rodolfo H. Acosta, Galo J. A. A. Soler-IlliaThe
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.