Simulations of solid-liquid friction at ice-Ih/water interfaces

Abstract

We have investigated the structural and dynamic properties of the basal and prismatic facets of the ice Ih/water interface when the solid phase is drawn through the liquid (i.e., sheared relative to the fluid phase). To impose the shear, we utilized a velocity-shearing and scaling approach to reverse non-equilibrium molecular dynamics. This method can create simultaneous temperature and velocity gradients and allow the measurement of transport properties at interfaces. The interfacial width was found to be independent of the relative velocity of the ice and liquid layers over a wide range of shear rates. Decays of molecular orientational time correlation functions gave similar estimates for the width of the interfaces, although the short- and longer-time decay components behave differently closer to the interface. Although both facets of ice are in "stick" boundary conditions in liquid water, the solid-liquid friction coefficients were found to be significantly different for the basal and prismatic facets of ice.

The different facets of ice have different hydrophilicities: Friction at water / ice-I$_\mathrm{h}$ interfaces

“…The mean interfacial widths are collected in table II. This follows our previous findings of the basal and prismatic systems, in which the interfacial widths of the basal and prismatic facets were also found to be insensitive to the shear rate [25].…”

“…In a previous study, our RNEMD simulations of ice-I h shearing through liquid water have provided quantitative estimates of the solid-liquid kinetic friction coefficients [25]. These displayed a factor of two difference between the basal and prismatic facets.…”

“…The width of this quasi-liquid layer has been estimated by finding the distance over which structural order parameters or dynamic properties change from their bulk liquid values to those of the solid ice. The properties used to find interfacial widths have included the local density, the diffusion constant, and both translational and orientational order parameters [15,16,25,28,36,54,55].…”

Why is Ice Slippery? Simulations of Shear Viscosity of the Quasi-Liquid Layer on Ice

“…We note that all simulations of ice structures have proton ordering on the length scale of the periodic box, but in order to reproduce proton surface striping with zero dipole crystals, we have utilized proton translational ordering on a smaller length scale than other ice studies. A more detailed description of how the crystals were constructed is given in refs and.…”

Friction at Ice-Ih/Water Interfaces Is Governed by Solid/Liquid Hydrogen-Bonding

“…The magnitude of the momentum flux is then used to compute the solid/liquid friction for four different facets of ice that are presented to the liquid. We have previously used this technique to study solid/liquid friction for the basal and prismatic crystal facets where we observed significant facet-dependence and noted surface corrugations that could contribute to these differences . Here, we broaden the investigation to four common ice facets using two different water models, we study significantly larger systems for significantly longer times, a wider range of shear rates, and we introduce a novel method for calculating solid/liquid friction coefficients under conditions of negative slip.…”