Prediction of physicochemical properties of energetic materials

An assessment of environmental impacts of new munitions is an important step for maintaining mission readiness in the Army industrial base. During production, waste streams generated may contain small amounts of the energetic material. Knowing how this material may partition in the environment is beneficial to development of waste treatment technologies. Physicochemical parameters define how this partitioning will occur. While these parameters can be experimentally determined once suitable amounts of the energetic material are available for testing, the ability to predict these important properties using the structure of the energetic material will provide a means for assessing their environmental impact during the preliminary development stage.In this work, the chemical structures of six energetic materials are used to estimate their physicochemical parameters. These energetic materials have been identified by researchers at CERL as materials under consideration as energetics in short-term development or longer-term development, and include dinitroanisole (DNAN), n-methyl-p-nitroaniline (MNA), nitro-triazolene (NTO), triaminotrinitrobenzene (TATB), dinitro pyrazole (DNP) and m-trinitro imidazole (MTNI).