The Influence of Interatomic Bonding Potentials on Detonation Properties

TL;DR

This study uses molecular dynamics simulations to explore how interatomic bonding potentials influence detonation properties like velocity and reaction zone thickness in a diatomic molecular system, revealing linear dependencies and consistency with classical detonation models.

Contribution

It demonstrates the impact of molecular parameters on detonation characteristics using reactive MD simulations, linking microscopic properties to macroscopic detonation behavior.

Findings

Detonation velocity squared depends linearly on molecular parameters.

Detonation velocities align with Chapman-Jouguet predictions.

Reaction zone properties are influenced by exothermicity and dissociation energy.

Abstract

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.