Anisotropic elastic moduli for crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine from Monte Carlo calculations and molecular dynamic simulations of the unimolecular dissociation of 1,3,3-trinitroazetidine

Abstract

Scope and Method of Study: The purpose of this work was two fold. First to determine an efficient means by which to determine the elastic tensor from fluctuation data, specifically, data from Monte Carlo molecular dynamics simulations. The scope focused on the representative high explosive hexahydro-1,3,5-trinitro-1,3,5- triazine (RDX) for the test case of other high explosive grains. The hope is to apply this technique to aid in the mesomechanical and atomistic methods and model of plastic bonded explosives. The second purpose was to model, through classical molecular dynamics, the unimolecular dissociation of 1,3,3- trinitroazetidine (TNAZ) using ab initio calculations and experimental data.

Findings and Conclusions: The elastic tensor for RDX was found to be in good agreement with expected results when rigid molecule Monte Carlo molecular dynamics simulations were used. The computed rate of unimolecular dissociation of TNAZ was found to be within the experimental error. The system was found to be statistical.