Molecular Simulations of Shock to Detonation Transition in Nitromethane

TL;DR

This paper presents large-scale molecular simulations of shock-to-detonation transition in liquid nitromethane, revealing the discontinuous propagation of reactive waves and the role of ignition points activated by compressive waves.

Contribution

It extends a Dissipative Particle Dynamics model to simulate shock-induced detonation in nitromethane, providing new insights into the transition mechanism.

Findings

Reactive wave propagation is discontinuous.

Ignition points are activated by compressive waves.

Enhanced understanding of shock-to-detonation transition.

Abstract

An extension of the model described in a previous work of Maillet, Soulard and Stoltz based on a Dissipative Particule Dynamics is presented and applied to liquid nitromethane. Large scale non-equilibrium simulations of reacting nitromethane under sustained shock conditions allow a better understanding of the shock-to-detonation transition in homogeneous explosives. Moreover, the propagation of the reactive wave appears discontinuous since ignition points in the shocked material can be activated by the compressive waves emitted from the onset of chemical reactions.