Application of Computational Chemistry for Contaminant Adsorption on the Components of Soil Surfaces

Computational chemistry has seen an explosion of methods and techniques over the last 30 years. In particular, the area of understanding surface adsorption has seen radical changes in methodology and systems of interest. It is our goal in the current chapter to review these techniques. Moreover, we will demonstrate how they can be used to understand the interaction of components of arid soils on potential environmental contaminants through a review of our groups research efforts on understanding munitions. Finally, we present an overview of new areas of research that will deliver the next generation of computational and theoretical tools.