Development of an Environmental Fate Simulator for New and Proposed Military Unique Munition Compounds

Abstract : The objective of the proposed work is to develop an Environmental Fate Simulator (EFS) that will provide the managers of military training and testing ranges estimates of the vulnerability of these aquifers and surface waters to new and proposed energetic materials and their potential transformation products. During the evolution of this project, the name of the EFS was changed to the Chemical Transformation Simulator (CTS) to better convey the primary function of the simulator. Our working hypothesis is that there is a substantial amount of process science that has been published in the peer-reviewed literature concerning the transport and transformation of existing N-based munitions (e.g., TNT, 2,4-DNT and RDX) and related N-based chemicals (i.e., nitro aromatics, aromatic amines and substituted azobenzenes) that can be encoded through the use of cheminformatics applications. Consequently, this process science could then be applied to predicting the transport and transformation for emerging N-based munitions, for which little fate data exists.

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