Studies of Mineral–Water Surfaces

Abstract

AbstractIn this chapter we discuss the application of inelastic and quasielastic neutron scattering to the elucidation of the structure, energetics, and dynamics of water confined on the surfaces of mineral oxide nanoparticles. We begin by highlighting recent advancements in this active field of research before providing a brief review of the theory underpinning inelastic neutron scattering (INS) and quasielastic neutron scattering (QENS) techniques. We then discuss examples illustrating the use of neutron scattering methods for studying hydration layers that are an integral part of the nanoparticle structure. The first investigation of this kind, namely the INS analysis of hydrated ZrO2 nanoparticles, is described, as well as a later, complementary QENS study that allowed for the dynamics of diffusion of the water molecules within the hydration layer to be examined in detail. The diverse range of information available from INS experiments is illustrated by a recent study combining INS with calorimetric experiments that elucidated the thermodynamic properties of adsorbed water on anatase (TiO2) nanoparticles. To emphasize the importance of molecular dynamics (MD) simulations for deconvoluting complex QENS spectra, we describe both the MD and the QENS analysis of rutile (TiO2) and cassiterite (SnO2) nanoparticle systems and show that, when combined, data obtained by these two complementary methods can provide a complete description of the motion of the water molecules on the nanoparticle surface. We close with a glimpse into the future for this thriving field of research.KeywordsMolecular Dynamic SimulationBulk WaterRotational DiffusionHydration LayerTranslational DiffusionThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.