Sulfate is one of the most abundant inorganic ligands in the lithosphere and hydrosphere. It plays a major role in mediating mineral dissolution and precipitation, crystal growth, mineral–water and air–water interfacial reactions, aerosol chemistry and global climate, and biogeochemical cycling of several elements including inorganic and organic toxic contaminants. For several years, macroscopic methods and thermodynamic models have been used in understanding and predicting the geochemistry of sulfate in a variety of systems. As shown by several recent studies, molecular chemistry of chemical species cannot be identified by the macroscopic methods alone (Sposito 1990, Brown et al. 1999...

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