We will report electronic structure modeling of lead, a toxic metal ion, sorption on goethite surfaces, in the presence and absence of explicit water, and compare the predicted structural properties to EXAFS data.  Co-adsorption of selenite will also be considered.  This study is critical to predicting the retention duration of toxic ions in soil samples.Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation,for the U.S.~Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.septimus2>

Ab molecular dynamics simulations of Pb(II) and selenite anions at the water-goethite interface

248th National Meeting (2014)

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