Fundamental Processes at Soda-Alumino-Boro-Silicate Glass-Water Interface

Closed Date: 
Friday, October 30, 2015
Lead Institution: 
Alfred University
Principal Investigator: 
S Sundaram
Project ID: 
49060
Abstract: 

The advances in technical application of glass extend to geosciences, electronics, biotechnology, energy system and others. In numerous applications, tailoring and understanding the surface property is critical to determine the performance of glass which is grows in complexity at the solid/liquid interface such as glass surface and water. In this work, we use molecular dynamics technique to investigate the effects of water on surface structural and mechanical properties of 70 different soda-alumino-boro-silica glass within the composition range (in wt%): SiO2=65-70, B2O3=15-18, Al2O3=4-7, Na2O=6-9, CaO=0-1, BaO=0-3, and ZnO=0-3. This family of glass is of functional interest to sodium sulfur (NaS) and sodium nickel chloride batteries production for energy storage system (ESS). The physical and chemical properties that depend on the solid/liquid interfacial interaction between glass and water are investigated. In particular, we study the dependence of the structural properties such as: coordination number (CN), bond information (distance and angle), atomic profile for few nm of the surface, and mechanical property such as: Young’s, bulk, shear modulus, stress-strain ratio along with surface indent as a function of glass composition. The goal is to generate multi-objective optimization to search for optimized glass compositions.