An Interaction Potential for Atomic Simulations of Conventional High Explosives

TL;DR

This paper introduces a modified interaction potential for atomic simulations of conventional high explosives, improving detonation modeling by ensuring realistic detonation products and Hugoniot behavior.

Contribution

It develops a chemically reactive potential based on Brenner's diatomic AB model with enhancements for accurate detonation simulation.

Findings

Detonation products are primarily diatomic.

Hugoniot curve exhibits classic concave-upward shape.

MD calculations show scale separation between chemical and hydrodynamic effects.

Abstract

In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved detonation characteristics. In particular, equilibrium molecular dynamics (MD) calculations of the modified potential demonstrate that the detonation products have an essentially diatomic, rather than polymeric, composition and that the detonation Hugoniot has the classic, concave-upward form. Nonequilibrium MD calculations reveal the separation of scales between chemical and hydrodynamic effects essential to the Zeldovitch, von Neumann, and Doering theory.