Abstract:
Molecular dynamics simulations of rutile-aqueous electrolyte interface were conducted to determine the properties of electric double-layer. The structure of rutile (TiO2) was explicitly considered and the adsorption of water and ionic species (Rb, Sr, Cl) is described relative to different surface sites. So far, this level of complexity has been applied in only few similar studies and the detailed molecular level understanding of metal oxide-aqueous interfaces is missing. This work is part of a multidisciplinary, multi-institutional effort to attain a quantitative, molecular-level understanding of the interface between metal oxide surfaces and aqueous solutions spanning the angstrom to micron scales, which combines ab initio calculations, molecular simulations, x-ray techniques, surface charge/ion adsorption by pH-titrations, classical modeling, and electrokinetic measurements.