Exploring Water Nanoconfinement in Mesoporous Oxides through Molecular Simulations

FACTOROVICH, MATÍAS H.; DAMIAN A SCHERLIS; ESTEFANIA GONZALEZ SOLVEYRA

Nanostructured Multifunctional Materials Synthesis, Characterization, Applications and Computational Simulation

CRC

Año: 2021; p. 1 - 23

Mesoporous oxides present highly ordered monodisperse pores (2-50 nm) and high surface area (100-1000 m2/g). The precision achieved in controlling pore dimensions, interconnectivity and morphology in the nanometer range has given rise to unique properties with several technological applications, such as (photo)catalysis, sorption, sensors, biomaterials, all of which involve water interactions. These systems are also very interesting from a fundamental point of view, given that they offer a model in which to study confinement effects in the nanoscale. In this context, there is a persistent need for a precise characterization of the physical-chemical conditions of water inside of the pores, where two key aspects come together: surface and confinement effects. The temporal and spatial limitations of existing experimental techniques constitute an invitation for molecular simulations and modelling.