| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Glasses and Optical Materials: Current Issues and Functional Applications
|
| Presentation Title |
Structure and Dynamics of Silica Glass Surfaces Treated with HF and HCl Acids |
| Author(s) |
Drew Antony, Gabe Agnello, Jejoon Yeon, Nicholas Smith, Wanda Walczak, Joy Banerjee |
| On-Site Speaker (Planned) |
Drew Antony |
| Abstract Scope |
This presentation details a computer simulation study where silica glass surfaces are fractured and exposed to aqueous hydrofluoric (HF) and hydrochloric (HCl) acids. Atomic scale models are constructed, and ab initio molecular dynamics simulations are carried out to understand proton dynamics, chemical adsorption, and changes to glass ring size distributions at the surface. We find that, during the simulations, undercoordinated Si atoms at the surface are passivated by OH, Cl, and F within 10 ps of simulation time which can be considered instantaneous on experimental scales. Our discussion will center around how the chemical changes at the surface observed in the simulation manifest in experimental studies and if/how residual Cl and F on a silica surface alters the properties of the glass after it is removed from solution. |