Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid-vapor coexistence

Abstract

A widely accepted phenomenological rule states that solids with free surfaces cannot be overheated. In this work we discuss this statement critically under the light of the statistical thermodynamics of interfacial roughening transitions. Our results show that the basal face of ice as described by the TIP4P/Ice model can remain mechanically stable for more than one hundred nanoseconds when overheated by 1 K, and for several hundreds of nanoseconds at smaller overheating despite the presence of a significant quasi-liquid layer at the surface. Such time scales, which are often of little experimental significance, can become a concern for the determination of melting points by computer simulations using the direct coexistence method. In the light of this observation, we reinterpret computer simulations of ice premelting and show that current results for the TIP4P/Ice model all imply a scenario of incomplete surface melting. Using a thermodynamic integration path, we reassess our own estimates for the Laplace pressure difference between water and vapor. These calculations are used to measure the disjoining pressure of premelting liquid films and allow us to confirm a minimum of the interfacial free energy at finite premelting thickness of about one nanometer.

Manuscript as version of record except for minor edits

References in corpus (20)

• Canonical sampling through velocity-rescaling
• Diamondoid Molecules
• The thickness of a liquid layer on the free surface of ice as obtained from computer simulation
• Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima
• Melting and nonmelting of solid surfaces and nanosystems
• A unified description of hydrophilic and superhydrophobic surfaces in terms of the wetting and drying transitions of liquids
• Premelting, fluctuations and coarse-graining of water-ice interfaces
• Absence of superheating for ice Ih with a free surface : a new method of determining the melting point of different water models
• How ice grows from premelting films and water droplets
• The range of meta stability of ice-water melting for two simple models of water
• Premelting-Induced Smoothening of the Ice-Vapor Interface
• Surface phase transitions and crystal growth rates of ice in the atmosphere
• Intermolecular forces at ice and water interfaces: premelting, surface freezing and regelation
• Rounded Layering Transitions on the Surface of Ice
• Lifshitz theory of wetting films at three phase coexistence: The case of ice nucleation on Silver Iodide (AgI)
• Effect of Sodium Chloride Adsorption on the Surface Premelting of Ice
• 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
• Transition dynamics and metastable states during premelting and freezing of ice surfaces

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• The Key Physics of Ice Premelting
• Impact of the sodium and calcium chlorides uptake on the interfacial behavior of ice: premelting, structure, and dynamics