The Influence of Interatomic Bonding Potentials on Detonation Properties

The dependence of macroscopic detonation properties of a two-dimensional diatomic (AB) molecular system on the fundamental properties of the molecule were investigated. This includes examining the detonation velocity, reaction zone thickness, and critical width as a function of the exothermicity of the gas-phase reaction and the gas-phase dissociation energy for. Following previous work, molecular dynamics (MD) simulations with a reactive empirical bond-order potential were used to characterize the shock-induced response of a diatomic AB molecular solid, which exothermically reacts to produce gaseous products. MD simulations reveal that there is a linear dependence between the square of the detonation velocity and each of these molecular parameters. The detonation velocities were shown to be consistent with the Chapman-Jouguet model, demonstrating that these dependencies arise from how the Equation of State of the products and reactants are affected.