FURI | Fall 2021

Understanding Effects of Water Solvation on Adsorption of Selenate on Alumina

Selenate is a soluble oxo-anion frequently found in water, which at high concentrations can have a toxic effect on human health and the environment. Alumina is an effective adsorbent material for removing selenate from water, but is not selective and can adsorb other chemical species, reducing its effectiveness. Using forces calculated from machine-learned electron densities to perform accurate molecular dynamics simulations, this research will explore how water solvation affects adsorption processes for the removal of selenate on alumina. Developing a greater understanding of solvent effects and being able to account for them in quantum simulations will allow for more accurate prediction of better selective materials for selenate adsorption.