Chapter 10 - A Multi-Scale Approach to Molecular Dynamics Simulations of Shock Waves

Abstract

This chapter presents a method that circumvents these difficulties by treating some aspects of the shock wave within continuum theory. This method requires molecular dynamics simulation only of a small part of the shock wave at a given instant in time. The effects of the shock wave passing over this small molecular dynamics system are simulated by regulating the applied stress and energy that are obtained from a continuum theory description of the shock wave structure. The multi-scale approach attempts to constrain the molecular dynamics system to the same thermodynamic states that are found in the macroscopic shock wave, ensuring that thermodynamic path-dependant processes are captured correctly. The first sections of the chapter are devoted to a description of the method and practical details for its implementation and utilization. Subsequent sections extend the method to the detection and simulation of double shock waves, which are ubiquitous in condensed matter. Example applications are presented wherever appropriate.