Fundamental Processes at Soda-Alumino-Boro-Silicate Glass-Water Interface
EMSL 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.
Project Details
Project type
Limited Scope
Start Date
2015-09-01
End Date
2015-10-30
Status
Closed
Released Data Link
Team
Principal Investigator