Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
作者： Marco De La Pierre , Paolo Raiteri , Julian D. Gale
关键词: Calcium 、 Molecule 、 Cleavage (crystal) 、 Calcite 、 Orders of magnitude (numbers) 、 Chemistry 、 Chemical physics 、 Range (particle radiation) 、 Adsorption 、 Crystallography 、 Molecular dynamics
摘要: The behavior of liquid water around obtuse and acute steps parallel to ⟨441⟩ on the {1014} cleavage surface calcite has been investigated by means classical molecular dynamics simulations performed with a force-field fitted against thermodynamic properties. Water density maps, radial distribution functions, average residence times have investigated. structure first two ordered hydration layers, which previously observed for basal calcite, are found be disrupted presence over range five rows either side step edge. Calcium sites along top edge can coordinate up three molecules, as compared just single that adsorbed per calcium ion flat surface. at in vicinity span greater than 2 orders magnitude, from tenths several tens ns, 0.2 ns calcium...
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