Teich-McGoldrick, S.T., Greathouse, J.A., and Cygan, R.T.
Large-scale molecular simulations identify structural properties of aqueous uranium adsorbed on mineral surfaces.
Significance and Impact
Detailed molecular perspective will improve the fidelity of nuclear waste performance assessment for complex natural systems in which accurate adsorption processes are difficult to assess.
This work will inform government and regulatory agencies for approving and instituting nuclear waste repositories, and guide treatment of waste sites.
- Solution structure at the mineral-solution interface identifies adsorption mechanisms of naturally occurring ions (K+) and uranyl ions (UO22+).
- Surface charge due to adsorbed uranyl ions is consistent with spectroscopic measurements (second harmonic generation).