  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.
