One-dimensional molecular-dynamics simulation of the detonation of nitric oxide

Abstract

A series of one-dimensional molecular-dynamics simulations was performed to model the shock-induced initiation of detonation in nitric oxide. Three-body potentials were used to reproduce accurately the energetics of the elementary reactions leading to the formation of the product species, molecular nitrogen and oxygen. The model produces a stable, self-propagating detonation front, without additional parametrization or the introduction of frictional forces. Initiation threshold, reaction-zone widths, product distributions, steady-state detonation-front velocities, and density and temperature profiles resulting from these simulations are presented.