By scattering from a variety of acoustic phonons, a complete stiffness tensor has been determined for crystalline beta-HMX. The results are compared with recent experimental and theoretical determinations of the elastic constants and bulk modulus. Reasons for disagreement are discussed in terms of experimental limitations and anharmonic effects. The observed ordering of stiffness constants, C(1...

Density functional theoretical method has been used to investigate the IR spectrum, heat of formation and thermal stability of a new energetic material, viz., 2,5,2'-triazido-1,1'-azo-1,3,4-triazole. The detonation velocity and pressure are evaluated using the Kamlet-Jacobs equations, based on the theoretical density and heat of formation. The bond dissociation energies for the weakest bonds ha...

The isomeric di-1,2,3,4-tetrazine tetraoxides DTTO and iso-DTTO have aroused considerable interest in recent years as potential energetic compounds, due to their predicted high densities and heats of formation and superior detonation properties. While neither has yet been synthesized, it has been suggested that the N→O linkages on alternate nitrogens will have a stabilizing effect. In the prese...

This study demonstrates the application of FT-IR spectroscopy for investigating the remediation of pink water with the low cost adsorbent pine bark. The removal of 2,4,6-trinitrotoluene (TNT) from pink water by adsorption to pine bark was accompanied by a reduction in intensities of peaks at 1544 and 1347 cm in the spectra of acetonitrile extracts of the pine bark. Hierarchial cluster analysis ...

4 simplified model that can predict the transition from compaction to detonation and shock to detonation is given with the uim of describing experiments in beds of porous HMX. In the case of compaction to detonation. the energy of early impact generates a slowly moving. convectivereactive deflagration that expands near the piston face and evolves in a manner that is characteristic of confined d...

Seven novel energetic 4,7-dinitro-furazano-[3,4-d]-pyridazine derivatives were designed, and their optimized structures and performances were studied by density functional theory (DFT) at B3LYP/6-311g(d,p) level. The detonation performances were estimated by the Kamlet-Jacobs equations. The results show that these compounds have high crystal densities (1.8181.925 g·cm−3), detonation velocities ...

RATIONALE Fast methods that allow the in situ analysis of explosives from a variety of surfaces are needed in crime scene investigations and home-land security. Here, the feasibility of the ambient mass spectrometry technique desorption atmospheric pressure photoionization (DAPPI) in the analysis of the most common nitrogen-based explosives is studied. METHODS DAPPI and desorption electrospra...

The analysis of explosives with ion mobility spectrometry (IMS) directly from aqueous solutions was shown for the first time using an electrospray ionization technique. The IMS was operated in the negative mode at 250 degrees C and coupled with a quadrupole mass spectrometer to identify the observed IMS peaks. The IMS response characteristics of trinitrotoluene (TNT), 2,4-dinitrotoluene (2,4-DN...

This study sought to assign a rough order of magnitude for the amount of explosive residue likely to be available in real-world searches for clandestine explosives. A variety of explosives (TNT, TATP, HMX, AN, RDX, PETN) in various forms (powder, flake, detonating cord, plastic) were carefully weighed or cut into containers, and the amount of residue inadvertently remaining on the work area, ha...

We present a global chemical decomposition model for HMX based materials. The model contains three component processes, the initial beta to delta phase transition, solid to gas decomposition and gas phase ignition, for which all kinetic and thermodynamic parameters are fixed by independent measurement. We present an isothermal ignition calculation over the range of temperatures from thermal exp...