Chapter 9 - Non-Equilibrium Molecular Dynamics Studies of Shock and Detonation Processes in Energetic Materials

Abstract

This chapter provides the review of the recent efforts toward understanding many of the salient features of detonation using NEMD simulations. The focus is on large scale NEMD simulations using a model of interatomic potential (denoted REBO) to study generic, but complex, detonation phenomena and the use of a new, computationally more intensive, potential (denoted ReaxFF) that accurately describes a real nitramine energetic material. In molecular dynamics (MD) simulations, no approximations are made other than the ones implied in the interatomic potentials and the fact that the dynamics of the atoms is purely classical (no quantum effects on the atomic motion). In this sense, the simulations presented in the chapter provide a full-physics, full-chemistry description of energetic materials. In MD simulations once validated, these models will play an important role in the design of new generation materials with improved safety, reliability, and performance tailored for specific applications. Further references are also given.