Molecular dynamics simulations of rutile/aqueous solution interface

M. Předotav, D. J. Wesolowski, M. L. Machesky, P. T. Cummings

Research output: Chapter in Book/Report/Conference proceedingChapter

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.

Original languageEnglish (US)
Title of host publicationWater-Rock Interaction
PublisherCRC Press
Pages815-818
Number of pages4
ISBN (Electronic)9781439862995
ISBN (Print)9780415604260
StatePublished - Jan 1 2010
Externally publishedYes

ASJC Scopus subject areas

  • Environmental Science(all)
  • Earth and Planetary Sciences(all)

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  • Cite this

    Předotav, M., Wesolowski, D. J., Machesky, M. L., & Cummings, P. T. (2010). Molecular dynamics simulations of rutile/aqueous solution interface. In Water-Rock Interaction (pp. 815-818). CRC Press.