Physical Review E · 2009 · 66 citations · 45 references
Natural SciencesChemistryMaterials SciencePhysical ChemistrySurface ChemistrySurface ScienceHydration EffectsMolecular DynamicsPhase TransitionsSurface KineticsSurface Phase TransitionsSurface PhysicsHydration BehaviorHydration-driven StabilityScattering ExperimentsTemperature Dependence
Our quasielastic neutron-scattering experiments and molecular-dynamics simulations probing surface water on rutile (TiO2) have demonstrated that a sufficiently high hydration level is a prerequisite for the temperature-dependent crossover in the nanosecond dynamics of hydration water. Below the monolayer coverage of mobile surface water, a weak temperature dependence of the relaxation times with no apparent crossover is observed. We associate the dynamic crossover with interlayer jumps of the mobile water molecules, which become possible only at a sufficiently high hydration level.
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Ewald summation for systems with slab geometry
In‐Chul Yeh, Max L. Berkowitz · The Journal of Chemical Physics · 1999 · 1.4K citations
Natural Sciences, Chemistry, Physics +12
Structure and Properties of Ice
Niels J. Bjerrum · Science · 1952 · 464 citations