Molecular Dynamics Simulations of Detonation Instability

TL;DR

This paper reports the first molecular dynamics simulation of detonation instability, achieved by modifying the Reactive Empirical Bond Order potential, and analyzes the phenomenon using established theoretical frameworks.

Contribution

It introduces a modified MD model that exhibits detonation instability, providing new insights into detonation dynamics at the molecular level.

Findings

First MD simulation of detonation instability

Modified Reactive Empirical Bond Order potential behaves conventionally

Analysis aligns with accepted detonation theory

Abstract

After making modifications to the Reactive Empirical Bond Order potential for Molecular Dynamics (MD) of Brenner et al. in order to make the model behave in a more conventional manner, we discover that the new model exhibits detonation instability, a first for MD. The instability is analyzed in terms of the accepted theory.