TY - GEN
T1 - Molecular dynamics simulations of rutile/aqueous solution interface
AU - Předota, M.
AU - Wesolowski, D. J.
AU - MacHesky, M. L.
AU - Cummings, P. T.
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
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M3 - Conference contribution
AN - SCOPUS:84860157457
SN - 9780415604260
T3 - Water-Rock Interaction - Proceedings of the 13th International Conference on Water-Rock Interaction, WRI-13
SP - 815
EP - 818
BT - Water-Rock Interaction - Proceedings of the 13th International Conference on Water-Rock Interaction, WRI-13
T2 - 13th International Conference on Water-Rock Interaction, WRI-13
Y2 - 16 August 2010 through 20 August 2010
ER -