Prediction of Environmental Impact of High-Energy Materials With Atomistic Computer Simulations
Abstract
In this work, force fields are developed for four compounds categorized by the Army as potential insensitive munitions compounds, which includes, 2,4- dinitroanisole (DNAN), N-methyl-p-nitroaniline (MNA), Dinitropyrazole (DNP) and Nitrotriazolone (NTO). These force fields are used to predict pharmacokinetic properties such as octanol-water partition coefficients and Henry's law constants along with other thermophysical properties such as vapor-liquid equilibria, vapor pressure, critical parameters and normal boiling points. Over the past few years, there has been considerable interest in the development of new Insensitive Munitions (IM) that are highly efficient and relatively safe to operate with low chances of an accidental initiation. They possess higher thermal stability and lower shock sensitivity than traditionally used explosive compounds, such as TNT. Although insensitive to shock, impact or thermal effects, they are still known to perform well. Due to increased environmental and safety concerns, it is necessary to determine how these compounds behave in the environment in terms of bioaccumulation potential and aqueous solubility before being extensively employed in explosive formulations.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 2008
- Accession Number
- ADA503638
Entities
People
- Jeffrey J. Potoff
- Nandhini Sokkalingam
- Stephen W. Maloney
- Veera M. Boddu
Organizations
- Wayne State University