COMP 24 |
| A molecular-level description of the mineral-water interface is essential to our understanding of many geochemical processes such as ion adsorption and diffusion in microscopic mineral fractures. Molecular dynamics simulations of electrolyte solutions in contact with a variety of neutral and charged mineral surfaces were carried out to probe the structure of the mineral-water interface and gain insight into the adsorption properties of ions. These simulations indicate that electrolyte ions adsorb in interfacial sites that result from the strong interaction of water with the mineral surfaces. This phenomenon gives rise to a structured electrolyte distribution even at neutral surfaces, for which the classical electrical double layer models predict no specific interaction. Finally, the structure of the hydrated ion, its effect on the water arrangement at the interface, and the strength of the ion-water bond were found to be key factors that determine the location and extent of ion adsorption at the interface. |
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Recent Advances in Studies of Molecular Processes at Interfaces
8:30 AM-12:15 PM, Sunday, August 19, 2007 BCEC -- 156C, Oral
Division of Computers in Chemistry |