Transport of selenium oxyanions through TiO2porous media: Column experiments and multi-scale modeling

• We developed a model to describe selenium oxyanions retention on TiO2 porous media.
• We coupled the model with transport equation through the IMPACT code.
• The developed model offers better fitting compared to classical Langmuir isotherm.
• The transport model reasonably predicts the selenium oxyanions breakthrough curves.

The present work deals with the modeling of selenium oxyanion (selenite/selenate) retention in TiO2 rutile porous media. A set of chemical interactions was elaborated from spectroscopic measurements and adsorption experiments in batch and column reactors, and a model of transient transport of the selenium species through laboratory column was developed. The adsorption model considered that both forms of selenium (Se) compete for the same sorption sites, hydroxyl groups, allowing taking into account a competitive adsorption. Stoichiometry and equilibrium constants of adsorption reactions were determined on the basis of spectrometric measurement and adsorption isotherm curve fitting. This approach led to a model of Sips type isotherm including a pH-dependence. It offers an excellent fitting compared to the classical Langmuir equation and provides a unique set of parameters for both oxyanions. IMPACT code and associated modeling method were then used to couple transport and chemical reactions. The obtained numerical results showed a reasonable prediction of the shape and the time location of selenium oxyanions and pH breakthrough curves.