The majority of DOD generated hazardous waste streams can be traced to the production, maintenance and disposal of weapons systems. In this work, we discuss the use of molecular simulation as a predictive tool for the determination of bioaccumulation potential of a particular energetic material.

Newly developed molecular models, or "force fields" for dinitroanisole (DNAN) and n-methyl-p-nitroaniline (MNA) are presented. Monte Carlo simulations are used to predict the vapor-liquid coexistence curves, vapor pressures and critical points for each compound. Molecular dynamic simulations coupled with thermodynamic integration are used to determine octanol-water partition coefficients, key predictors in the bioaccumulation potential for each material.