SLAC National Accelerator Laboratory / Stanford University

We report the first empirically derived fully three-dimensional models for the aqueous solvation structures of chloride, bromide, and iodide. These new structures are compared to the predictions from molecular dynamics (MD) simulations of aqueous halide solvation. MD force fields that include halide polarization have predicted very asymmetric solvation spheres. Halide polarization goes as iodide>>bromide>chloride, and the asymmetry of predicted solvation spheres follows that trend. The same MD polarization force fields also predict that dissolved halides preferentially migrate to, and populate, any water/air interface. This idea has been applied to the atmospheric chemistry of saline aerosols. In this poster, these predictions from theory meet the test of experiment.