Environmental Fate and Transport of Energetic Materials

This project strives to improve our understanding of the environmental behavior of energetic materials (EM). A thorough understanding of how these EM interact with soil and water is expected to ultimately lead to improved remediation strategies. The immediate goals of the project are to predict a priori the chemical interactions of energetic materials with model soils; and to predict a priori the decomposition reactions of EM and resultant breakdown products. Adsorption research will involve periodic density functional theory (DFT) calculations, using plane-wave/pseudopotential codes. Decomposition studies will use the Specular Reflection Isopotential Searching algorithm of Irikura et al.