Microscopic properties of forces from ice solidification interface acting on silica surfaces based on molecular...

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Physics

Background:

• Understanding ice solidification at interfaces is crucial for controlling nanostructure formation.
• The forces between water and solid surfaces during phase transitions remain an area of active research.

Purpose of the Study:

• To investigate the origin and behavior of forces acting on silica surfaces during ice solidification.
• To analyze the impact of ice formation on nanometer-scale structures and interfacial forces.

Main Methods:

• Utilized molecular dynamics simulations to model the ice solidification process.
• Averaged microscopic forces on silica walls from water molecules over time and space.
• Calculated differences in forces and hydrogen bonds compared to the liquid state for three silica surface types.

Main Results:

• Microscopic forces exhibit increased fluctuations after the solidification interface contacts the silica wall.
• Changes in microscopic forces and hydrogen bonds are correlated when the solidification interface is near the wall.
• This correlation is more pronounced for amorphous and structured silica surfaces compared to crystalline ones.

Conclusions:

• The nature of silica surface structure significantly influences interfacial forces during ice solidification.
• The configuration of silanol groups and water molecule hydrogen bonding behavior (as acceptors) are key factors determining force changes.