Simulations of solid-liquid friction at ice-I(h)/water interfaces

Area of Science:

• Physical Chemistry
• Materials Science
• Interface Science

Background:

• Understanding the behavior of ice-water interfaces is crucial for various scientific and engineering applications.
• The dynamic and structural properties of these interfaces under shear stress are not fully understood.

Purpose of the Study:

• To investigate the structural and dynamic properties of basal and prismatic facets of the ice Ih/water interface under shear.
• To measure transport properties at interfaces using a novel non-equilibrium molecular dynamics approach.

Main Methods:

• Utilized a velocity-shearing and scaling approach to reverse non-equilibrium molecular dynamics (NEMD).
• Imposed shear by drawing the solid phase through the liquid phase, creating temperature and velocity gradients.
• Analyzed interfacial width and molecular orientational time correlation functions.

Main Results:

• The interfacial width remained independent of the relative velocity between ice and liquid layers across a broad range of shear rates.
• Molecular orientational time correlation functions provided consistent estimates for interfacial width.
• Solid-liquid friction coefficients were found to be significantly different for the basal and prismatic facets of ice, despite both adhering to "stick" boundary conditions.

Conclusions:

• The study provides new insights into the behavior of ice-water interfaces under shear conditions.
• The findings highlight the facet-dependent nature of solid-liquid friction at the ice-water interface.
• The employed NEMD method is effective for measuring interfacial transport properties.