Molecular Modeling of Natural Organic Matter Interactions With Cations, Mineral Surfaces and PAHs

摘要

Understanding the mechanisms of organic-mineral and organic-colloid interactions will help determine under which conditions organic contaminants will be bioavailable or sequestered. This project combines spectroscopic (i.e., ATR-FTIR = Attenuated Total Reflectance Fourier- Transform Infrared) and microscopic (i.e., HRTEM = High-Resolution Transmission Electron Microscopy) studies with molecular modeling, in order to help elucidate the mechanisms of organic-mineral interaction and binding. The overall goal of this research is to predict biological environmental effects from chemical knowledge of contaminated sites. Interactions of several key chemical parameters can either enhance or decrease the environmental impact of a given contaminant concentrations. Thus, this research leads to better risk assessment capability and savings in sediment management costs.