Computational Models and Methods for Describing Biogeochemical Transformations of Mercury

The objectives of this proposal are to develop realistic, environmentally relevant models of Hg-containing systems, investigate key mechanisms of Hg transformations that are important to global Hg cycling, quantify scalar relativistic and spin-orbit effects in Hg transformations, and calculate accurate thermodynamic constants for Hg-containing species. The computational resources and expertise at EMSL are unparalleled for advancing the science goals in our DOE-funded Hg research at ORNL.