Molecular dynamics simulations of rutile/aqueous solution interface

M. Predota, D. J. Wesolowski, Michael L. Machesky, P. T. Cummings

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Computer simulations of (110) rutile surface interacting with aqueous solution were carried out as part of a multidisciplinary team effort to characterize metal-oxide interfaces. The purpose of these simulations is twofold (i) provide results which can be linked with experimental observations and help in interpreting them, (ii) advance the methodology of computer simulations and extend their possibilities in determining new properties. So far, we were able to provide information from simulation on the structure and space-dependent diffusivity of water and ions at the interface, strength of hydrogen bonds at the interface, space dependent viscosity of water and the temperature effect on these properties. In this work we have identified the temperature and surface charge (related to pH of solution) effect on the adsorption of Rb+ and Na+ ions. While the temperature effect on Rb+ adsorption is weak, increasing temperature leads to shift of Na+ ions closer to the surface. 2010 Taylor Francis Group, London.
Original languageEnglish (US)
Title of host publicationWater-Rock Interaction
EditorsPeter Birkle, Ignacio Salvador Torres-Alvarado
PublisherTaylor & Francis
Pages815-818
StatePublished - 2010

Keywords

  • ISWS

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