Results of molecular dynamics simulations of mechanical and transport properties of energetic crystals, liquids, and interfaces will be presented. The focus is on practical predictions suitable for use in grain-scale simulations of HE response. Among the properties that will be shown are:
* Beta-HMX second-order elastic coefficients on the cold curve between 1 atm and 30 GPa hydrostatic pressure
* Beta-HMX anisotropic thermal conductivity
* TATB anisotropic crystal thermal conductivity as functions of temperature and pressure
* TATB melting temperature as a function of pressure
* TATB liquid state transport coefficients as functions of temperature and pressure
* Interfacial thermal resistance across homophase and heterophase interfaces involving various combinations of HMX, RDX, TATB, and nitromethane.