Physical Property Prediction of Energetic Materials from Molecular Dynamics Simulation

The prediction of the environmental fate of energetic materials requires knowledge of physical property data, such as vapor pressures, aqueous solubility, octanol-water partition coef cients, and Henry’s Law constants. Although energetic materials decompose well before reaching their critical point, knowledge of critical temperature, pressure, and density are advantageous for use in equations of state models, which are largely based on these data.