The use of computational chemistry to investigate the behaviour of PAHS in sediments

PROJECT DETAILS ONLY - NO DATA. PAH`s are recalcitrant, carcinogenic pollutants whose complex adsorption behaviour hampers both accurate quantification and strategies for bioremediation. Linking to a pre-existing URGENT funded initiative to assess and model of soil contaminant behaviour (GST/02/1991) this feasibility study will apply computational chemical approaches to model the adsorption/desorption of PAH on humic acid-covered mineral surfaces. The structural information on humic substances, as obtained from the GST/02/1991 study, will allow us to develop realistic computational models for PAH adsorption on humic/mineral systems. Information obtained from the simulations on these systems will be fed back in the GST/02/1991 study and may thus directly influence the development of bioremediation strategies.