Today's ammunition still consists of about 70 wt% structure-providing materials such as metals providing no energetic contribution. Therefore, reactive structure (RSMs) offer tremendous room for improvement. While current research focuses on rather heavy, metal-based (e. g., alloys, thermites), polymers appear an under-recognized opportunity very lightweight RSMs. Unfortunately, suitable are un...

We present a methodology for the efficient calculation of the shock Hugoniot using standard molecular simulation techniques. The method is an extension of an equation of state methodology proposed by Erpenbeck [J. J. Erpenbeck, Phys. Rev. A 46, 6406 (1992)] and is considered as an alternative to other methods that generate Hugoniot properties. We illustrate the methodology for shocked liquid N2...

This paper presents results of first-principles density functional calculations of the equation of state (EOS) of PETN-I and P-HMX. The isotropic EOS for hydrostatic compression has been extended to include uniaxial compressions in the [100], [010], [001], [110], [101], [Oil], and [111] directions up to compression ratio VAAQ = 0.70. Equilibrium properties, including lattice parameters and elas...