title: Development of a coupled metal speciation-fate model for surface aquatic systems.
abstract: A coupled metal transport and speciation model (TRANSPEC) has been developed for surface aquatic systems that explicitly considers the influence of metal speciation on fate. The TRANSPEC, which is general to most metal and surface aquatic systems, is constructed by sequentially coupling the speciation/complexation module (in this application MINEQL+) with the fugacity/aquivalence approach for the fate calculations. This model formulation increases the mechanistic detail, predictive power, and fidelity to reality of current fugacity-aquivalence fate models for metals by estimating aqueous speciation and complexation, rather than relying on empirically derived partition coefficients. A pseudo-steady state version of TRANSPEC was used to simulate Zn dynamics in Ross Lake (Flin Flon, MB, Canada) that received elevated metal and organic matter inputs for over 50 years. Field studies revealed that ZnS forms soluble ZnL, Zn2+, and ZnSO4(0) increasing pore water concentrations when surficial sediments turn oxic during fall. The model results for three seasonal scenarios suggest that Zn remobilization is driven by resuspension of insoluble ZnS and the contribution of diffusion is negligible, even during fall when ZnS dissolves to increase the concentration of soluble species under oxic conditions in the sediments. The low diffusive flux is due to the binding of Zn to colloidal dissolved organic matter (DOM) for which sediment-water diffusion is relatively slow, a result that was obtained as a result of considering metal speciation in the fate calculations.
authors.affiliation: Department of Chemical Engineering and Applied Chemistry, University of Toronto, Toronto, Ontario M5S 3E5, Canada.
authors.forename: Satyendra P
authors.initials: SP
authors.lastname: Bhavsar
authors.forename: Miriam L
authors.initials: ML
authors.lastname: Diamond
authors.forename: Les J
authors.initials: LJ
authors.lastname: Evans
authors.forename: Nilima
authors.initials: N
authors.lastname: Gandhi
authors.forename: Joel
authors.initials: J
authors.lastname: Nilsen
authors.forename: Paula
authors.initials: P
authors.lastname: Antunes
mesh_terms: D003102:Colloids; D004058:Diffusion; D019015:Geologic Sediments / Q000737:chemistry; D019216:Metals, Heavy / Q000737:chemistry*; D008962:Models, Theoretical; D012621:Seasons; D012995:Solubility; D014867:Water / Q000737:chemistry; D014873:Water Pollutants / Q000032:analysis*
chemical_list: D003102:Colloids; D019216:Metals, Heavy; D014873:Water Pollutants; D014867:Water