| Abstract Scope |
The reactivity - or otherwise - of glasses depends largely, if not exclusively, on their surface structures. More specifically, it is the atomic level details which determine the interaction of environmental species, such as water, with the surfaces. These atomic level structural species are hard to determine in details from experimental studies, particularly in multi-component systems.
In this presentation, we will discuss the structural moieties which have been found to occur on the surface in some multi-component silicate glasses from molecular dynamics computer simulations. Water molecules interacting with the glass surface create hydroxyl species, such as Si-OH or Al-OH, whose stability has been investigated as a function of time. The results suggest that local structural chemistry plays a key role in both the formation and stability of hydroxylated species. |