Molecular Dynamics Simulations of Weak Detonations

TL;DR

This study uses molecular dynamics simulations to analyze weak detonations in a 3D reactive molecular crystal, revealing properties like stable shock waves and velocity dependence on microscopic parameters.

Contribution

It provides the first detailed molecular dynamics analysis of weak detonations in non-isotropic molecular crystals, highlighting their unique properties and dependence on microscopic potential parameters.

Findings

Shock velocity is independent of initiation conditions.

Detonation velocity increases with reaction exothermicity and saturates.

Propagation is decoupled from the decomposed material behind the shock.

Abstract

Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave. The terminal shock velocity is independent of the initiation conditions. Further analysis shows supersonic propagation decoupled from the dynamics of the decomposed material left behind the shock front. The dependence of the shock velocity on crystal nonlinear compressibility resembles solitary behavior. These properties categorize the phenomena as a weak detonation. The dependence of the detonation wave on microscopic potential parameters was investigated. An increase in detonation velocity with the reaction exothermicity reaching a saturation value is observed. In all other respects the model crystal exhibits typical properties of a molecular crystal.