Enhancement of Characteristics of Field Asymmetric Ion Mobility Spectrometer with Laser Ionization for Detection of Explosives in Vapor Phase

Ion mobility spectrometry instrumentation today is widespread in the area of transport security and counterterrorism. This method of detection of explosive substances is highly appreciated for the existence of portable detectors capable of detecting concentrations of 10−13–10−14 g/cm3 at atmospheric pressure using traditional ionization methods including corona discharge and beta radiation. However, low vapor pressure of some explosives imposes requirements on limit of detection (LOD) down to 10–15‒10−16 g/cm3. In this paper we compare a radioactive 63Ni ionization source with a laser ionization source and reveal the parameters of laser ionization of a group of explosives, namely trinitrotoluene (TNT), cyclotrimethylene-trinitramine (RDX), cyclotetramethylene-tetranitramine (HMX) and pentaerythritol tetranitrate (PETN), which can reduce the limit of detection of portable devices. A laser ionization source can provide a higher signal to noise ratio than radioactive 63Ni at optimal intensity of laser radiation for PETN and HMX of 3 × 107 W/cm2 and 2.5 × 107 W/cm2, respectively. Limits of detection were estimated: 3 × 10−15 g/cm3 for RDX, 8 × 10−15 g/cm3 for PETN and less than 3 × 10−15 g/cm3 for HMX. These results are promising to further improve the capabilities of detectors of low volatility explosives without sacrificing portability, light weight and reasonable cost of the laser source.

Charge density studies of energetic material: RDX

Experimental charge density study has been carried out for Cyclotrimethylene-trinitramine (space group Pbca), an explosive material from a low temperature X-ray diffraction experiment. The electron density was modeled using the Hansen-Coppens multipole model and refined to R=0.032 for 6226 unique observed reflections. The electron density, laplacian and electrostatic potential distributions are reported and discussed, especially, the properties of the bond (3,-1) critical points, which are thought to play a key role in the decomposition of the molecule. From the bond topological analysis of all the bonds, it is observed that the N–N bond is the weakest. The dominating nature of the oxygen atoms was clearly well understood from isosurface electrostatic potential of isolated and symmetrically sitting molecules in the crystal.

The Effect of Metal Film Thickness on Ignition of Organic Explosives with a Laser Pulse

The results of numerical ignition simulation of pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), cyclotetramethylene tetranitramine (HMX) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) by aluminium (Al) and molybdenum (Mo) films heated by nanosecond laser pulses in a three-layer system: glass–metal–explosive material (EM) are presented. Influence of metal film thickness on the time of EM ignition delay was considered. A non-linier dependence of time of delay of ignition of EM from thickness of a metal film is shown. The greatest critical thicknesses of Al and Mo metallic films at which ignition of EM is still possible were determined. It was established that the greater the thickness of the metal film and heat resistance of EM, the greater the heat reserve needed in EM ignition film. It was established that the ignition delay time of EM increases in the sequence of PETN, RDX, HMX and TATB.

Theoretical Charge density Proof of N–N weak bonds of RDX Energetic Molecule

The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been carried out for the wave function obtained from the ab initio and DFT methods of quantum chemical calculations. The geometrical parameters of all bonds are compared with that of experimental reports. The inclusion of diffuse function in HF basis set levels makes the significant shift of bond critical point towards carbon atoms of C–N bonds. The heteroatomic bond density character is well understood from unequal C-cp and cp-N distances in all C–N bonds. For all the level of calculations, the maximum bond density was found for all N=O bonds, attributes the maximum potential energy V(r). The N–N bond properties are strongly depends upon the equilibrium bond length which clears from charge concentration in shorter N1–N4 bond and charge depletion found in longer N2–N5 and N3–N6 bonding regions. The bond topological analysis of all bonds in RDX molecule resulted that the N–N bond is the weakest among all the other bonds. The weakness of N2–N5 and N3–N6 bonds than N1–N4 bond of RDX has also been analyzed from energy density calculation from various level of theories as an alternate for Laplacian of electron density. From the analysis of CHELPG charges at the MP2 level, the N–N bonds of RDX appears to have a significant ionic nature which attributes strong hyperconjugation effect. The hyperconjugation effect of RDX, due to polarization of N–N bonds, is the additional proof of weak N–N bonds in RDX explosive. The isosurface electrostatic potential shows the electro positive and negative region in the molecule. A large negative potential found at the vicinity of oxygen atoms.

Pressure-induced metallization of condensed-phase RDX: molecular dynamic simulations in conjunction with MSST method

The anisotropy of impact sensitivity and microscopic electron properties of the cyclotrimethylene trinitramine (C3H6N6O6) (RDX) under shock loading are investigated in our work. The simulation is performed using molecular dynamic (MD) simulations in conjunction with multi-scale shock technique (MSST). By calculating the microscopic electronic properties and combining the thermodynamic properties, we predict that the metallization pressure of the RDX crystal is approximately 170 GPa under shock loading, which is slightly less than the metallization pressure under hydrostatic pressure. We also found that the microscopic electronic properties are related to the impact sensitivity. When the shock loading is along the z direction, the time of the transition from the insulating state to the metallization of the RDX crystal lags behind the shock loading along the x or y direction. Therefore, we predict that the RDX crystal has a lower sensitivity when the shock loading is along the z direction.