Nandhini Sokkalingam

Prediction of Environmental Impact of Energetic Materials by Atomistic Computer Simulation

Since 1987, there has been considerable interest in the development of insensitive munitions with similar or improved performance over traditional explosives, such as TNT and RDX.  Coincident with the development of insensitive munitions has been the DOD push towards “green” munitions, which are expected to significantly reduce or eliminate the need for environmental remediation around load and pack facilities.

In this project, atomistic computer simulations are used to predict the partitioning and bioaccumulation potential of various energetic materials.  Molecular models governing the interactions between atoms in molecules are developed, and used in molecular dynamics simulations to determine octanol-water and air-water partition coefficients, vapor pressures, phase behavior and crystal structure. Such calculations allow for the pre-screening of candidate molecules before synthesis, leading to improved cost savings and improved public health. This work is funded by ERDC-CERL under contract W9132T-06-2-0027.