Classical molecular dynamics (MD), ab initio (AIMD) modeling, spectroscopic studies, and surface complexation models (SCMs) have been used to develop and evaluate many of the fundamental precepts used to predict metal ion sorption and precipitation processes in the environment.  Over the past several decades, SCMs have been used to predict fate and transport at field scale and to develop treatment processes for in-situ remediation and ex-situ treatment of water from a variety of sources.  In this presentation, several examples will highlight the application of these precepts to field scale remediation and treatment of contaminated waters.  The impact of background organic matter, pH, ionic strength and alkalinity on removal of copper and zinc from highway runoff was evaluated using iron oxides and waste materials (recycled concrete and crab shell waste) in a series of column experiments. The results of the column experiments indicate that iron oxide is effective at removing metal ions from highway runoff and that surface complexation models can be used to predict the impact of water quality parameters on removal efficiency. Portland cement concrete and crab shell waste were both found to be effective at controlling pH, which is the largest factor in determining dissolved metal removals. It was also observed that adsorption capacity declined by more than an order of magnitude at elevated concentrations of both organic matter and alkalinity. These experiments indicate that use of iron oxide augmented with either concrete or crab shell is potentially a cost effective way to remove dissolved metals in highway runoff.  In a second example, the mechanisms of algae removal during calcium and magnesium precipitation are elucidated over a range of natural water quality conditions.  In both of these examples, the theoretical underpinnings that have emerged from molecular scale phenomena are evident and were used to predict macroscale performance.

Application of molecular scale interpretations of sorption phenomena to the development of treatment and remediation processes

247th National Meeting (2014)

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