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RESEARCH PRODUCT
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
Tanja KlingDavide DonadioDavide DonadioFelix Klingsubject
Work (thermodynamics)TechnologyMaterials sciencephysics.chem-phFOS: Physical sciencesCondensed Matter - Soft Condensed Matter010402 general chemistryThermal diffusivity01 natural sciencesPhysical ChemistryMolecular dynamicsEngineeringPhysics - Chemical Physics0103 physical sciencesWater modelPhysical and Theoretical Chemistry010306 general physicsSupercoolingPhysics::Atmospheric and Oceanic PhysicsChemical Physics (physics.chem-ph)cond-mat.softComputational Physics (physics.comp-ph)0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCharacterization (materials science)General EnergyChemical physicsphysics.comp-phChemical SciencesSoft Condensed Matter (cond-mat.soft)Glass transitionLayer (electronics)Physics - Computational Physicsdescription
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any temperature, and is responsible for the major differences between QLL and bulk water, especially for what concern the dynamics and the mid-range structure of the hydrogen-bonded network. Our work highlights the need of a holistic approach to the characterization of QLL, as a single experimental technique may probe only one specific feature, missing part of the complexity of this fascinating system.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-11-01 |