Microscopic properties of forces from ice solidification interface acting on silica surfaces based on molecular dynamics simulations†

Abstract

The origin of the forces acting on a silica surface from an ice solidification interface was investigated to understand the solidification phenomenon and its impact on nanometer-scale structures using molecular dynamics simulations. The microscopic forces were determined by appropriately averaging the forces acting on the silica wall from the water molecules in time and space; the time evolutions of these microscopic forces during the solidification processes were investigated for three types of silica surfaces. The results indicate that the microscopic forces fluctuate more after the solidification interface makes contact with the wall surface. To visualize the changes in the microscopic forces and hydrogen bonds due to solidification, their differences compared to the liquid state were calculated. When the solidification interface is near the wall, the changes in these microscopic forces and hydrogen bonds due to solidification are correlated. This tendency is more significant for an amorphous wall and a wall with a structure than for a crystalline wall. The changes in the microscopic force depend on the water molecules that behave as acceptors when forming the hydrogen bonds with the wall and on the configuration of the silanol groups on the silica surfaces.