Premelting, fluctuations and coarse-graining of water-ice interfaces

Abstract

Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A procedure for coarse-graining molecular configurations onto a continuous scalar order parameter field is discussed, which provides a convenient representation of the interface between locally crystal-like and locally liquid-like regions. A number of interfacial properties are straightforwardly evaluated using this procedure such as the average premelting thickness and surface tension. The temperature and system size dependence of the premelting layer thickness calculated in this way confirms the characteristic logarithmic growth expected for the scalar field theory that the system is mapped onto through coarse-graining, though remains finite due to long-ranged interactions. Finally, from explicit simulations the existence of a premelting layer is shown to be insensitive to bulk lattice geometry, exposed crystal face and curvature.

8 pages, 5 figures

References in corpus (3)

• The thickness of a liquid layer on the free surface of ice as obtained from computer simulation
• Melting and nonmelting of solid surfaces and nanosystems
• Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water

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• Structure and fluctuations of the premelted liquid film of ice at the triple point
• Structure and water attachment rates of ice in the atmosphere: role of nitrogen
• Premelting layer during ice growth: role of clusters
• Effects of van der Waals forces and salt ions on the growth of water films on ice and the detachment of CO${}_2$ bubbles
• Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid-vapor coexistence
• The Key Physics of Ice Premelting
• Surface criticality in the mixed-field Ising model with sign-inverted next-nearest-neighbor interaction