Tuesday, November 6, 2007
335a

Molecular Modeling of High-Energy Materials

Nandhini Sokkalingam1, MaryBeth Helen Ketko2, and Jeffrey J. Potoff1. (1) Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202, (2) Chemical engineering and materials science, Wayne State University, 5050 Anthony Wayne Dr., Detroit, MI 48202

2,4-Dinitroanisole (DNAN) and n-methyl-p-nitroaniline (MNA) are classified as energetic materials. The study of these materials is a tedious task due to their hazardous and toxic properties and computer modeling and simulation is a feasible alternative for that purpose. Over the past few years there has been an increased interest in predicting their impact on the environment before they are put to extensive usage . In this poster, we present newly developed forcefields for DNAN and MNA. Lennard Jones parameters for the alpha carbon attached to the ether moiety in DNAN are tuned to reproduce its boiling point. All other Lennard Jones parameters are transferred from the TraPPE forcefield . NVT-Gibbs ensemble Monte Carlo simulations were used to determine the vapor-liquid equilibria, vapor pressure and critical properties of both DNAN and MNA. The boiling points predicted for DNAN and MNA are in good agreement with their corresponding experimental values.