Continuum predictions from molecular dynamics simulations: Shock waves

Abstract

Techniques are investigated for obtaining continuously distributed local properties from the positions and velocities of constituent atoms. A localization function is used to calculate the local density, temperature, and velocity from the results of molecular dynamics simulations of shock waves in a two-dimensional model system. The two-dimensional spatial variations of the local properties are found, and the width of the localization function is varied to optimize the presentation. A vector plot of the local velocity shows turbulence behind the shock with a resolution on the order of a nanometer. Contour plots show the mass density and local temperature at a hot spot caused by a collapsed void.