The mineral-water interface is a complex region because the nature of the mineral surface influences water behavior and vice versa. Most geochemistry occurs at this type of interface, so it would be useful to understand the general principles that govern chemistry in this nanoscale regime. This talk will compare behavior of water at quartz, rutile and goethite interfaces. Density functional theory (DFT) molecular dynamics simulations of each interface will be compared in terms of the H-bonding structure & energetics, proton transfer and effect on adsorbed ions. Discussion particularly focuses on the ability of water to interact with bridging oxygen groups on each type of surface to investigate the hypothesis that it is hydrolysis of these oxygen atoms that leads to dissolution of the mineral.

Examination of the effects of mineral surface composition and structure on water structure in the electrical double layer

245th National Meeting (2013)

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