Microscopic insight into precipitation and adsorption of As(V) species by Fe-based materials in aqueous phase.

The mechanism of As(V) removal from the drinking water and industrial effluents by iron materials remains unclear at the molecular level. In this work, the association of Fe-based materials with As(V) species was explored using density functional theory and ab initio calculations. Solvent separated ion pair structures of [FeHAsO] species may be dominant in an acidic solution of FeAs complex.

Insights into water-mediated ion clustering in aqueous CaSO solutions: pre-nucleation cluster characteristics studied by ab initio calculations and molecular dynamics simulations.

The molecular structure of growth units building crystals is a fundamental issue in the crystallization processes from aqueous solutions. In this work, a systematic investigation of pre-nucleation clusters and their hydration characteristics in aqueous CaSO solutions was performed using ab initio calculations and molecular dynamics (MD) simulations. The results of ab initio calculations and MD simulations indicate that the dominant species in aqueous CaSO solutions are monodentate ion-associated structures.