Development of Water Reactive Potentials for Sodium Silicate Glasses

Area of Science:

• Materials Science
• Computational Chemistry
• Physical Chemistry

Background:

• Molecular dynamics (MD) simulations are crucial for understanding atomistic phenomena in glass-water interactions and corrosion.
• Existing potentials often struggle to accurately model the reactive nature of glass-water interfaces, particularly water dissociation.

Purpose of the Study:

• To develop and validate a reactive potential for molecular dynamics simulations of sodium silicate glasses interacting with water.
• To enable accurate simulation of glass corrosion and water-induced structural changes.

Main Methods:

• Developed a reactive potential parameter set for sodium silicate glasses.
• Performed MD simulations of glasses with varying compositions and bulk water.
• Validated simulation results against experimental structural data and hydration numbers.

Main Results:

• The developed reactive potential accurately reproduces the local structure of sodium silicate glasses.
• Simulations correctly predict the hydration number and NaOH dissociation in water.
• The potential allows for simulation of water dissociation at the glass-water interface.

Conclusions:

• The developed reactive potentials are simple, computationally efficient, and suitable for studying water-induced modifications in sodium silicate glasses.
• This approach advances the simulation of glass corrosion and interfacial phenomena.
• The validated potential set opens avenues for further research into glass alteration mechanisms.