The ReaxFF reactive force field, developed by van Duin and co-workers enables nanosecond-scale simulations of nanoparticles including bond-making and bond-breaking events, which lack in most classical MD simulations. We present a newly developed reactive force field for the Ti-O-H-Ca-Cl system and simulations of TiO2 nanocrystalline surfaces in aqueous solutions with Ca and Cl ions. The energetics and structure of hydrated ions was investigated. Total numbers of H2O molecules, OH and Ca ions attached to the surfaces with respect to time will be shown, as well as the mechanisms of ion adsorption caused by proton induced charge transfer. In addition to these, the ion adsorption characteristic behaviors of the 5 different specific faces for anatase and rutile will be presented.

Ion adsorption on nanocrystalline TiO<sub>2</sub> surfaces by using a reactive force field

244th National Meeting (2012)

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Ion adsorption on nanocrystalline TiO2 surfaces by using a reactive force field

Ion adsorption on nanocrystalline TiO₂ surfaces by using a reactive force field