Molecular dynamics simulations of rutile/aqueous solution interface

M. Předota, D. J. Wesolowski, M. 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.

Original languageEnglish (US)
Title of host publicationWater-Rock Interaction - Proceedings of the 13th International Conference on Water-Rock Interaction, WRI-13
Pages815-818
Number of pages4
StatePublished - Dec 1 2010
Externally publishedYes
Event13th International Conference on Water-Rock Interaction, WRI-13 - Guanajuato, Mexico
Duration: Aug 16 2010Aug 20 2010

Publication series

NameWater-Rock Interaction - Proceedings of the 13th International Conference on Water-Rock Interaction, WRI-13

Other

Other13th International Conference on Water-Rock Interaction, WRI-13
CountryMexico
CityGuanajuato
Period8/16/108/20/10

ASJC Scopus subject areas

  • Geology

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  • Cite this

    Předota, M., Wesolowski, D. J., MacHesky, M. L., & Cummings, P. T. (2010). Molecular dynamics simulations of rutile/aqueous solution interface. In Water-Rock Interaction - Proceedings of the 13th International Conference on Water-Rock Interaction, WRI-13 (pp. 815-818). (Water-Rock Interaction - Proceedings of the 13th International Conference on Water-Rock Interaction, WRI-13).