An atomic-level description of ion pairing phenomena in solvated oxyanions salts (i.e sodium aluminate, calcium carbonate, potassium nitrate) remains a subject of intense exploration due to cross-cutting importance across industrial processing conditions. Important questions surround the water solvation structure and dynamics under different electrolyte concentration regimes, the extent and energetics of ion-pair formation (i.e contact vs solvent separated ionic pairs) and reactivity. The aluminate anion is of particular interest for the nuclear industry due to its high concentration in Hanford nuclear waste tanks and its paramount influence in precipitation/dissolution processes that occur there and in aluminum processing conditions. In this work, we explore oxyanions’ water solvation environment and ionic interactions with alkali metals through the lens of ab initio molecular dynamics. We primarily focus upon Na+-aluminate interactions at the dilute limit and with the inclusion of OH- species to simulate solvent basicity. Preliminary results show the different nature of aluminate ion-specific interactions (i.e Li+, Na+ and K+) and the extent of disruption of the water solvation environment in each of these systems

Oxyanion aqueous solvation structure and alkali ion pair interactions in concentrated electrolytes

2019 Fall National Meeting

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