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...

Hydrogen transfer from nitroamino to nitroimino promotes density, energy and safety of energetic materials suggesting excellent application prospects in designing next generation high density materials.

We consider rate-independent models which are defined via two functionals: the time-dependent energy-storage functional I : [0, T ]×X → [0,∞] and the dissipation distance D : X × X → [0,∞]. A function z : [0, T ] → X is called a solution of the energetic model, if for all 0 ≤ s < t ≤ T we have stability: I(t, z(t)) ≤ I(t, z̃) +D(z(t), z̃) for all z̃ ∈ X; energy inequality: I(t, z(t))+DissD(z, [s, ...