On the Explicit Determination of the Chapman-Jouguet Parameters for an Explosive Compound

DTIC Science & Technology

2014-11-19

relations were tested for the very well characterise explosives PETN, HMX , RDX, TATB, TNT and the calculated values obtained for the C-J parameters...Cyclotrimethylenetrinitramine (RDX), Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine ( HMX ), Pentaerythritol tetranitrate (PETN) and Triamino...the Chapman-Jouguet parameters of PETN, HMX , RDX and TATB Table 1 below provides a summary of the relations in order of requirement to obtain the C

Tailoring the sensitivity of initiating explosives

NASA Astrophysics Data System (ADS)

Manner, Virginia W.; Preston, Daniel N.; Snyder, Christopher J.; Dattelbaum, Dana M.; Tappan, Bryce C.

2017-01-01

Pentaerythritol tetranitrate (PETN) is a very common nitrate ester explosive that has been widely studied due to its use in military and commercial explosives. Recent experimental work and calculations have shown that substituting the central carbon atom of PETN with a silicon atom results in an extremely sensitive contact explosive. We have attempted to develop PETN derivatives which are less sensitive, by attaching hydrogen, amino, and methyl groups to the central carbon atom, and substituting the central carbon atom (and one -CH2ONO2 group) with phosphorous oxide. We relate the handling sensitivity properties of each PETN derivative to its structure, and discuss the role of the central atom, oxygen balance, thermal stability, and inter- and intramolecular hydrogen bonding on impact sensitivity.

Ignition and growth modeling of detonation reaction zone experiments on single crystals of PETN and HMX

NASA Astrophysics Data System (ADS)

White, Bradley W.; Tarver, Craig M.

2017-01-01

It has long been known that detonating single crystals of solid explosives have much larger failure diameters than those of heterogeneous charges of the same explosive pressed or cast to 98 - 99% theoretical maximum density (TMD). In 1957, Holland et al. demonstrated that PETN single crystals have failure diameters of about 8 mm, whereas heterogeneous PETN charges have failure diameters of less than 0.5 mm. Recently, Fedorov et al. quantitatively determined nanosecond time resolved detonation reaction zone profiles of single crystals of PETN and HMX by measuring the interface particle velocity histories of the detonating crystals and LiF windows using a PDV system. The measured reaction zone time durations for PETN and HMX single crystal detonations were approximately 100 and 260 nanoseconds, respectively. These experiments provided the necessary data to develop Ignition and Growth (I&G) reactive flow model parameters for the single crystal detonation reaction zones. Using these parameters, the calculated unconfined failure diameter of a PETN single crystal was 7.5 +/- 0.5 mm, close to the 8 mm experimental value. The calculated failure diameter of an unconfined HMX single crystal was 15 +/- 1 mm. The unconfined failure diameter of an HMX single crystal has not yet been determined precisely, but Fedorov et al. detonated 14 mm diameter crystals confined by detonating a HMX-based plastic bonded explosive (PBX) without initially overdriving the HMX crystals.

Indirect Determination of Pentaerythritol Tetranitrate (PETN) with a gold nanoparticles-based colorimetric sensor.

PubMed

Üzer, Ayşem; Yalçın, Uğur; Can, Ziya; Erçağ, Erol; Apak, Reşat

2017-12-01

Pentaerythritol tetranitrate (PETN) is the nitrate ester of pentaerythritol, used as an energetic and filling material for military and civilian purposes and rarely for terrorist actions. As there is no reliable nano-colorimetric method for PETN assay, we developed an indirect method based on the determination of nitrite, obtained by reduction of nitrate derived from the alkaline hydrolysis of PETN with H 2 O 2 . We colorimetrically determined the final product, nitrite, by both conventional Griess reaction and a recently developed gold nanoparticle-4-aminothiophenol-N-(1-naphthyl)-ethylenediamine (AuNP-4-ATP+NED) method. Nitramines (RDX and HMX), if present, could be degraded by alkaline hydrolysis, without affecting PETN. The analytical performance characteristics of the developed assays as molar absorptivity (ε), limits of detection (LOD) and quantification (LOQ) were: ɛ=1.06×10 5 L mol -1 cm -1 , LOD=0.03mgL -1 and LOQ=0.11mgL -1 for indirect Griess method; ɛ=1.9×10 4 Lmol -1 cm -1 ; LOD=0.12mgL -1 and LOQ=0.4mgL -1 for AuNP-4-ATP+NED method. Both methods were applied to a 1:1 (w/w) mixture of PETN and TNT (corresponding to the composition of military explosive 'Pentolite'). In order to eliminate the interference from TNT, the Meisenheimer anion of TNT formed in alkaline medium was retained on a strongly basic anion exchange resin column. As PETN had a very low solubility in water, common soil ions could be eliminated by prewashing the sample with water, or in acetone-water mixtures, Ca 2+ , K + , Cl - , SO 4 2- , and NO 3 - could be tolerated at equal (1:1) mass ratios. Soil nitrates and nitrites, at a mass ratio of 50:1, could be separated from PETN with the aid of their insolubilities in acetone and of their retention affinity toward a strongly basic anion-exchange resin. The developed method was statistically validated against a reference GC-MS method. Copyright © 2017 Elsevier B.V. All rights reserved.

Spectroscopic signatures of PETN in contact with sand particles

NASA Astrophysics Data System (ADS)

Ballesteros, Luz M.; Herrera, Gloria M.; Castro, Miguel E.; Briano, Julio; Mina, Nairmen; Hernandez-Rivera, Samuel P.

2005-06-01

The detection of explosive materials is not only important as an issue in landmines but also for global security reasons, unexploded ordnance, and Improvised Explosive Devices detection. In such areas, explosives detection has played a central role in ensuring the safety of the lives of citizens in many countries. Raman Spectroscopy is a well established tool for vibrational spectroscopic analysis and can be applied to the field of explosives identification and detection. The analysis of PETN is important because it is used in laminar form or mixed with RDX to manufacture Semtex plastic explosive and in the fabrication of Improvised Explosive Devices (IEDs). Our investigation is focused on the study of spectroscopic signatures of PETN in contact with soil. Ottawa sand mixed in different proportions with PETN together with the study of the influence of pH, temperature, humidity, and UV light on the vibrational signatures of the mixtures constitute the core of the investigation. The results reveal that the characteristic bands of PETN are not significantly shifted but rather appear constant with respect of the ubiquitous band of sand (~463 cm-1). These results will make possible the development of highly sensitive sensors for detection of explosives materials and IDEs.

Integrated Data Collection Analysis (IDCA) Program - NaClO 3/Icing Sugar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sandstrom, Mary M.; Brown, Geoffrey W.; Preston, Daniel N.

The Integrated Data Collection Analysis (IDCA) program is conducting a proficiency study for Small- Scale Safety and Thermal (SSST) testing of homemade explosives (HMEs). Described here are the results for impact, friction, electrostatic discharge, and differential scanning calorimetry analysis of a mixture of NaClO 3 and icing sugar—NaClO 3/icing sugar mixture. The mixture was found to: be more sensitive than RDX but less sensitive than PETN in impact testing (180-grit sandpaper); be more sensitive than RDX and about the same sensitivity as PETN in BAM fiction testing; be less sensitive than RDX and PETN except for one participant found themore » mixture more sensitive than PETN in ABL ESD testing; and to have one to three exothermic features with the lowest temperature event occurring at ~ 160°C always observed in thermal testing. Variations in testing parameters also affected the sensitivity.« less

Coefficient of Thermal Expansion of Pressed PETN Pellets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Darla Graff; DeLuca, Racci

2015-03-11

The PETN single crystal coefficient of thermal expansion (CTE) values were measured and reported by Cady in 1972 [1] over the temperature range of -160 to 100°C. Measurements were made in the (001) and (100) crystallographic directions, see Figure 1 (a replicate of Figure 1 from the Cady paper). Cady used his single-crystal data to calculate the linear CTE for a randomly-oriented multi-crystal pressing of PETN, and his values ranged from 76.5 με/°C (at 20°C) to 89.9 5 με/°C (at 90°C).

40 CFR 799.5085 - Chemical testing requirements for certain high production volume chemicals.

Code of Federal Regulations, 2011 CFR

2011-07-01

... diluted in water or tested as a stabilized mixture with an appropriate stabilizer (e.g., D-lactose monohydrate is the stabilizer in PETN, NF which is a mixture of 20% by weight PETN and 80% by weight D-lactose...

Microenergetic Shock Initiation Studies on Deposited Films of PETN

NASA Astrophysics Data System (ADS)

Tappan, Alexander S.; Wixom, Ryan R.; Trott, Wayne M.; Long, Gregory T.; Knepper, Robert; Brundage, Aaron L.; Jones, David A.

2009-06-01

Films of the high explosive PETN (pentaerythritol tetranitrate) up to 500-μm thick have been deposited through physical vapor deposition, with the intent of creating well-defined samples for shock-initiation studies. PETN films were characterized with surface profilometry, scanning electron microscopy, x-ray diffraction, and focused ion beam nanotomography. These high-density films were subjected to strong shocks in both the in-plane and out-of-plane orientations. Initiation behavior was monitored with high-speed framing and streak camera photography. Direct initiation with a donor explosive (either RDX with binder, or CL-20 with binder) was possible in both orientations, but with the addition of a thin aluminum buffer plate (in-plane configuration only), initiation proved to be difficult due to the attenuated shock and the high density of the PETN films. Mesoscale models of microenergetic samples were created using the shock physics code CTH and compared with experimental results. The results of these experiments will be discussed in the context of small sample geometry, deposited film morphology, and density.

Atomistic simulation of orientation dependence in shock-induced initiation of pentaerythritol tetranitrate.

PubMed

Shan, Tzu-Ray; Wixom, Ryan R; Mattsson, Ann E; Thompson, Aidan P

2013-01-24

The dependence of the reaction initiation mechanism of pentaerythritol tetranitrate (PETN) on shock orientation and shock strength is investigated with molecular dynamics simulations using a reactive force field and the multiscale shock technique. In the simulations, a single crystal of PETN is shocked along the [110], [001], and [100] orientations with shock velocities in the range 3-10 km/s. Reactions occur with shock velocities of 6 km/s or stronger, and reactions initiate through the dissociation of nitro and nitrate groups from the PETN molecules. The most sensitive orientation is [110], while [100] is the most insensitive. For the [001] orientation, PETN decomposition via nitro group dissociation is the dominant reaction initiation mechanism, while for the [110] and [100] orientations the decomposition is via mixed nitro and nitrate group dissociation. For shock along the [001] orientation, we find that CO-NO(2) bonds initially acquire more kinetic energy, facilitating nitro dissociation. For the other two orientations, C-ONO(2) bonds acquire more kinetic energy, facilitating nitrate group dissociation.

Experimental and Modeling Characterization of PETN Mobilization Mechanisms During Recrystallization at Ambient Conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burnham, A K; Gee, R; Maiti, A

2005-11-03

Experimental measurements suggest that pentaerythritoltetranitrate (PETN) undergoes changes at the molecular level that cause macroscopic changes in the overall PETN powder characteristics over time. These changes have been attributed to the high molecular mobility of PETN, but the underlying mechanism(s) responsible for this redistribution are still uncertain. Two basic approaches have been implemented in the past year to provide insight into the nature of these underlying mechanisms. The first approach is of an experimental nature, utilizing both AFM and evaporation measurements, which address both surface mobility and evaporation. These data include AFM measurements performed at LLNL and evaporation rate measurementsmore » performed at Texas Tech. These results are compared to earlier vapor pressure measurements performed at SNL, and estimates of recrystallization time frames are given. The second approach utilizes first-principle calculations and simulations that will be used to compare directly to those experimental quantities measured. We are developing an accurate intermolecular potential for PETN, which via kinetic Monte Carlo (KMC) simulations would mimic real crystallite shapes. Once the basic theory is in place for the growth of single crystallites, we will be in a position to investigate realistic grain coarsening phenomena in multi-crystallite simulations. This will also enable us to study how to control the morphological evolution, e.g., through thermal cycling, or through the action of custom additives and impurities.« less

Integrated Data Collection Analysis (IDCA) Program — Bullseye ® Smokeless Powder

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sandstrom, Mary M.; Brown, Geoffrey W.; Preston, Daniel N.

2013-05-30

The Integrated Data Collection Analysis (IDCA) program is conducting a proficiency study for Small- Scale Safety and Thermal (SSST) testing of homemade explosives (HMEs). Described here are the results for impact, friction, electrostatic discharge, and differential scanning calorimetry analysis of Bullseye ® smokeless powder (Gunpowder). The participants found the Gunpowder: 1) to have a range of sensitivity to impact, from less than RDX to almost as sensitive as PETN, 2) to be moderately sensitive to BAM and ABL friction, 3) have a range for ESD, from insensitive to more sensitive than PETN, and 4) to have thermal sensitivity about themore » same as PETN and RDX.« less

The Characterization of a Slurry Explosive--Teledet

DTIC Science & Technology

1979-02-01

weight PETN* 38.0 + .5 Ammonium nitrate** 27 T .5 Diethyleneglycol 9 T .5 Guar Gum .5 Water 25 + .5 *This is ultra-fine particle size, sensitive PETN. r...Diamond Laboratories ATTN: Technical Library I Branch 420, Mr. R.K. Warner 2800 Powder Mill Road Adelphi, MD 20783 P Commander US Army Engineers

Temperature evolution in silver nanoparticle doped PETN composite

NASA Astrophysics Data System (ADS)

Kameswari, D. P. S. L.; Kiran, P. Prem

2018-04-01

Optical absorption and the associated spatio-temporal evolution of temperature silver nanoparticles doped energetic material composite is presented. Silver nanoparticles of radii 10 - 150 nm are doped in Penta Erythrtol Tetra Nitrate (PETN), a secondary energetic material to form the composite materials. Of all the composites the ones doped with 35 nm sized nanoparticles have shown maximum absorption at excitation wavelength of 532 nm. The spatio-temporal evolution of temperature within these composites up on excitation with ns laser pulses of energy density 0.5 J/cm2 is studied. The role of particle sizes on the temperature of composites is studied and a maximum temperature of 2200 K at the nanoparticle interface is observed for 35 nm doped PETN composite.

Surface characterization of an energetic material, pentaerythritoltetranitrate (PETN), having a thin coating achieved through a starved addition microencapsulation technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Worley, C.M.

The objective of this research was to: (1) determine the nature of a thin coating on an explosive material which was applied using a starved addition microencapsulation technique, (2) understand the coating/crystal bond, and (3) investigate the wettability/adhesion of plastic/solvent combinations using the coating process. The coating used in this work was a Firestone Plastic Company copolymer (FPC-461) of vinylchloride/trifluorochloroethylene in a 1.5/1.0 weight ratio. The energetic explosive examined was pentaerythritoltetranitrate (PETN). The coating process used was starved addition followed by a solvent evaporation technique. Surface analytical studies, completed for characterization of the coating process, show (1) evidence that themore » polymer coating is present, but not continuous, over the surface of PETN; (2) the average thickness of the polymer coating is between 16-32 A and greater than 44 A, respectively, for 0.5 and 20 wt % coated PETN; (3) no changes in surface chemistry of the polymer or the explosive material following microencapsulation; and (4) the presence of explosive material on the surface of 0.5 wt % FPC-461 coated explosives. 5 refs., 15 figs., 6 tabs.« less

Energy Transfer Between Coherently Delocalized States in Thin Films of the Explosive Pentaerythritol Tetranitrate (PETN) Revealed by Two-Dimensional Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Ostrander, Joshua; Knepper, Robert; Tappan, Alexander; Kay, Jeffery; Zanni, Martin; Farrow, Darcie

2017-06-01

Pentaerythritol tetranitrate (PETN) is a common secondary explosive and has been used extensively to study shock initiation and energy propagation in energetic materials. We report 2D IR measurements of PETN thin films that resolve vibrational energy transfer and relaxation mechanisms. Ultrafast anisotropy measurements reveal a sub-500 fs reorientation of transition dipoles in thin films of vapor-deposited PETN that is absent in solution measurements, consistent with intermolecular energy transfer. The anisotropy is frequency dependent, suggesting spectrally heterogeneous vibrational relaxation. Cross peaks are observed in 2D IR spectra that resolve a specific energy transfer pathway with a 2 ps time scale. Measurements of the transition dipole strength indicate that these vibrational modes are coherently delocalized over at least 15-30 molecules. We discuss the implications of vibrational relaxation between coherently delocalized eigenstates for mechanisms relevant to explosives. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Modelling of Deflagration to Detonation Transition in Porous PETN of Density 1.4 g / cc with HERMES

NASA Astrophysics Data System (ADS)

Reaugh, John; Curtis, John; Maheswaran, Mary-Ann

2017-06-01

The modelling of Deflagration to Detonation Transition in explosives is a severe challenge for reactive burn models because of the complexity of the physics; there is mechanical and thermal interaction of the gaseous burn products with the burning porous matrix, with resulting compaction, shock formation and subsequent detonation. Experiments on the explosive PETN show a strong dependence of run distance to detonation on porosity. The minimum run distance appears to occur when the density is approximately 1.4 g / cc. Recent research on the High Explosive Response to Mechanical Stimulation (HERMES) model for High Explosive Violent Reaction has included the development of a model for PETN at 1.4 g / cc., which allows the prediction of the run distance in the experiments for PETN at this density. Detonation and retonation waves as seen in the experiment are evident. The HERMES simulations are analysed to help illuminate the physics occurring in the experiments. JER's work was performed under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344 and partially funded by the Joint US DoD/DOE Munitions Technology Development Program. LLNL-ABS-723537.

Pentaerythritol Tetranitrate (PETN) Surveillance by HPLC-MS: Instrumental Parameters Development

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey, C A; Meissner, R

Surveillance of PETN Homologs in the stockpile here at LLNL is currently carried out by high performance liquid chromatography (HPLC) with ultra violet (UV) detection. Identification of unknown chromatographic peaks with this detection scheme is severely limited. The design agency is aware of the limitations of this methodology and ordered this study to develop instrumental parameters for the use of a currently owned mass spectrometer (MS) as the detection system. The resulting procedure would be a ''drop-in'' replacement for the current surveillance method (ERD04-524). The addition of quadrupole mass spectrometry provides qualitative identification of PETN and its homologs (Petrin, DiPEHN,more » TriPEON, and TetraPEDN) using a LLNL generated database, while providing mass clues to the identity of unknown chromatographic peaks.« less

The Fundamental Chemistry and Physics of Munitions under Extreme Conditions

DTIC Science & Technology

2011-02-01

I. I. Oleynik, S. V. Zybin, and C. T. White, “Density Functional Theory Calculations of Solid Nitromethane under Hydrostatic and Uniaxial...White (NRL), Ivan Oleynik (USF): anisotropic nonlinear elasticity and equations of states of crystalline EM (PETN, RDX, HMX, TATB, nitromethane ...and nitromethane ;  Aidan Thompson (SNL): shock-to-detonation transition in PETN and CL-20;  Ronnie Kosloff (Hebrew University of Jerusalem

Forensic analysis of explosives using isotope ratio mass spectrometry (IRMS)--preliminary study on TATP and PETN.

PubMed

Benson, Sarah J; Lennard, Christopher J; Maynard, Philip; Hill, David M; Andrew, Anita S; Roux, Claude

2009-06-01

The application of isotopic techniques to investigations requiring the provision of evidence to a Court is limited. The objective of this research was to investigate the application of light stable isotopes and isotope ratio mass spectrometry (IRMS) to solve complex forensic cases by providing a level of discrimination not achievable utilising traditional forensic techniques. Due to the current threat of organic peroxide explosives, such as triacetone triperoxide (TATP), research was undertaken to determine the potential of IRMS to differentiate samples of TATP that had been manufactured utilising different starting materials and/or manufacturing processes. In addition, due to the prevalence of pentaerythritoltetranitrate (PETN) in detonators, detonating cord, and boosters, the potential of the IRMS technique to differentiate PETN samples from different sources was also investigated. Carbon isotope values were measured in fourteen TATP samples, with three definite groups appearing in the initial sample set based on the carbon data alone. Four additional TATP samples (in a second set of samples) were distinguishable utilising the carbon and hydrogen isotopic compositions individually, and also in combination with the oxygen isotope values. The 3D plot of the carbon, oxygen and hydrogen data demonstrated the clear discrimination of the four samples of TATP. The carbon and nitrogen isotope values measured from fifteen PETN samples, allowed samples from different sources to be readily discriminated. This paper demonstrates the successful application of IRMS to the analysis of explosives of forensic interest to assist in discriminating samples from different sources. This research represents a preliminary evaluation of the IRMS technique for the measurement of stable isotope values in TATP and PETN samples, and supports the dedication of resources for a full evaluation of this application in order to achieve Court reportable IRMS results.

Thermochemical properties of nanometer CL-20 and PETN fabricated using a mechanical milling method

NASA Astrophysics Data System (ADS)

Song, Xiaolan; Wang, Yi; An, Chongwei

2018-06-01

2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and pentaerythritol tetranitrate (PETN), with mean sizes of 73.8 nm and 267.7 nm, respectively, were fabricated on a high-energy ball-mill. Scanning electron microscope (SEM) analysis was used to image the micron-scale morphology of nano-explosives, and the particle size distribution was calculated using the statistics of individual particle sizes obtained from the SEM images. Analyses, such as X-ray diffractometer (XRD), infrared spectroscopy (IR), and X-ray photoelectron spectroscopy (XPS), were also used to confirm whether the crystal phase, molecular structure, and surface elements changed after a long-term milling process. The results were as expected. Thermal analysis was performed at different heating rates. Parameters, such as the activation energy (ES), activation enthalpy (ΔH≠), activation free energy (ΔG≠), activation entropy (ΔS≠), and critical temperature of thermal explosion (Tb), were calculated to determine the decomposition courses of the explosives. Moreover, the thermal decomposition mechanisms of nano CL-20 and nano PETN were investigated using thermal-infrared spectrometry online (DSC-IR) analysis, by which their gas products were also detected. The results indicated that nano CL-20 decomposed to CO2 and N2O and that nano PETN decayed to NO2, which implied a remarkable difference between the decomposition mechanisms of the two explosives. In addition, the mechanical sensitivities of CL-20 and PETN were tested, and the results revealed that nano-explosives were more insensitive than raw ones, and the possible mechanism for this was discussed. Thermal sensitivity was also investigated with a 5 s bursting point test, from which the 5 s bursting point (T5s) and the activation of the deflagration were obtained.

Molecular Simulations of Dynamic Processes of Solid Explosives

DTIC Science & Technology

2004-12-01

compression. Therefore, we analyzed the dynamics of the energetic crystals RDX , HMX , HNIW and PETN under hydrostatic compression conditions using...for the RDX , HMX and HNIW crystals were found in good agreement with experimental values over the entire range of pressures investigated...Theoretical studies of the hydrostatic compression of RDX , HMX , HNIW, and PETN crystals, J. Phys. Chem. B 103, 6783. scu, D. C.; Rice, B. M. and

Response of Primary Explosives to Gaseous Discharges in an Improved Approaching-Electrode Electrostatic Sensitivity Apparatus

DTIC Science & Technology

1976-10-01

and Identify by block number) This report describes an improved, approaching-needle electrostatic sensitivity apparatus as well as the...category. Thus, basic lead styphnate, RD1333 lead azide, dextrinated lead azide and tetracene all ignited. But, as expected, tetryl, PETN, superfine PETN... dextrinated lead azide obtained using the same apparatus and procedure and conducted at the same time. Sample Preparation, Electrode Replacement, and

Microenergetic Shock Initiation Studies on Deposited Films of Petn

NASA Astrophysics Data System (ADS)

Tappan, Alexander S.; Wixom, Ryan R.; Trott, Wayne M.; Long, Gregory T.; Knepper, Robert; Brundage, Aaron L.; Jones, David A.

2009-12-01

Films of the high explosive PETN (pentaerythritol tetranitrate) up to 500-μm thick have been deposited through physical vapor deposition, with the intent of creating well-defined samples for shock-initiation studies. PETN films were characterized with microscopy, x-ray diffraction, and focused ion beam nanotomography. These high-density films were subjected to strong shocks in both the out-of-plane and in-plane orientations. Initiation behavior was monitored with high-speed framing and streak camera photography. Direct initiation with a donor explosive (either RDX with binder, or CL-20 with binder) was possible in both orientations, but with the addition of a thin aluminum buffer plate (in-plane configuration only), initiation proved to be difficult. Initiation was possible with an explosively-driven 0.13-mm thick Kapton flyer and direct observation of initiation behavior was examined using streak camera photography at different flyer velocities. Models of this configuration were created using the shock physics code CTH.

Laser Initiation of PETN containing Nickel Inclusions

NASA Astrophysics Data System (ADS)

Aduev, B. P.; Zvekov, A. A.; Nurmukhametov, D. R.; Nikitin, A. P.

2017-01-01

The spectral and kinetic characteristics of pentaerythritol tetranitrate (PETN) containing nickel nanoparticles glow initiated by laser pulses was studied with high temporal resolution. It was shown that glow which is chemiluminescence arises as a result of chemical reaction initiation. We suggest that the glow is concerned on excited nitrogen dioxide NO2 luminescence. The reaction propagation leads to the explosion in the microsecond time range that is accompanied by thermal glow of the reaction products with temperature T=4300 K.

Exploring the High-Pressure Behavior of PETN: A Combined Quantum Mechanical and Experimental Study

DTIC Science & Technology

2006-11-01

calculations to explore the hypothesized compression-induced polymorphic phase transition [Gruzdkov 2004]. The initial crystal in these Figure 4...Scuseria, G.E., and Chabalowski, C.F. 2004: An ab Initio Study of Solid Nitromethane, HMX , RDX , and CL20: Successes and Failures of DFT. J. Phys. Chem... RDX , HMX , HNIW, and PETN Crystals. J. Phys. Chem. B, 103, 6783. Trotter, J., 1963: Bond lengths and angles in Pentaerythritol Tetranitrate. Acta

Examining the Chemical and Structural Properties that Influence the Sensitivity of Energetic Nitrate Esters

DOE PAGES

Manner, Virginia W.; Cawkwell, Marc; Kober, Edward M.; ...

2018-03-09

The sensitivity of explosives is controlled by factors that span from intrinsic chemical reactivity and chemical intramolecular effects to mesoscale structure and defects, and has been a topic of extensive study for over 50 years. Due to these complex competing chemical and physical elements, a unifying relationship between molecular framework, crystal structure, and sensitivity has yet to be developed. In order to move towards this goal, ideally experimental studies should be performed on systems with small, systematic structural modifications, with modeling utilized to interpret experimental results. Pentaerythritol tetranitrate (PETN) is a common nitrate ester explosive that has been widely studiedmore » due to its use in military and commercial explosives. We have synthesized PETN derivatives with modified sensitivity characteristics by substituting the CCH 2ONO 2 moiety with other substituents, including CH, CNH 2, CNH3X, CCH 3, and PO. We relate the handling sensitivity properties of each PETN derivative to its structural properties, and discuss the potential roles of thermodynamic properties such as heat capacity and heat of formation, thermal stability, crystal structure, compressibility, and inter- and intramolecular hydrogen bonding on impact sensitivity. Reactive molecular dynamics (MD) simulations of the C/H/N/O-based PETN-derivatives have been performed under cook-off conditions that mimic those accessed in impact tests. These simulations infer how changes in chemistry affect the subsequent decomposition pathways.« less

Examining the Chemical and Structural Properties that Influence the Sensitivity of Energetic Nitrate Esters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manner, Virginia W.; Cawkwell, Marc; Kober, Edward M.

The sensitivity of explosives is controlled by factors that span from intrinsic chemical reactivity and chemical intramolecular effects to mesoscale structure and defects, and has been a topic of extensive study for over 50 years. Due to these complex competing chemical and physical elements, a unifying relationship between molecular framework, crystal structure, and sensitivity has yet to be developed. In order to move towards this goal, ideally experimental studies should be performed on systems with small, systematic structural modifications, with modeling utilized to interpret experimental results. Pentaerythritol tetranitrate (PETN) is a common nitrate ester explosive that has been widely studiedmore » due to its use in military and commercial explosives. We have synthesized PETN derivatives with modified sensitivity characteristics by substituting the CCH 2ONO 2 moiety with other substituents, including CH, CNH 2, CNH3X, CCH 3, and PO. We relate the handling sensitivity properties of each PETN derivative to its structural properties, and discuss the potential roles of thermodynamic properties such as heat capacity and heat of formation, thermal stability, crystal structure, compressibility, and inter- and intramolecular hydrogen bonding on impact sensitivity. Reactive molecular dynamics (MD) simulations of the C/H/N/O-based PETN-derivatives have been performed under cook-off conditions that mimic those accessed in impact tests. These simulations infer how changes in chemistry affect the subsequent decomposition pathways.« less

Trace Detection of RDX, HMX and PETN Explosives Using a Fluorescence Spot Sensor

PubMed Central

Wang, Chen; Huang, Helin; Bunes, Benjamin R.; Wu, Na; Xu, Miao; Yang, Xiaomei; Yu, Li; Zang, Ling

2016-01-01

1,3,5-trinitroperhydro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and pentaerythritol tetranitrate (PETN), the major components in plastic explosives, pose a significant threat to public safety. A quick, sensitive, and low-cost detection method for these non-volatile explosives is eagerly demanded. Here we present a fluo-spot approach, which can be employed for in situ detection of trace amount of explosives. The sensor molecule is a charge-transfer fluorophore, DCM, which is strongly fluorescent in its pristine state, but non-fluorescent after the quick reaction with NO2· (or NO2+) generated from the UV photolysis of RDX, HMX (or PETN). When fabricated within silica gel TLC plate, the fluo-spot sensor features high sensitivity owing to the large surface area and porous structure of the substrate. The sensor reaction mechanism was verified by various experimental characterizations, including chromatography, UV-Vis absorption and fluorescence spectroscopy, MS and 1H NMR spectrometry. The fluo-spot also demonstrated high selectivity towards RDX, HMX and PETN, as no significant fluorescence quenching was observed for other chemical compounds including common nitro-aromatic explosives and inorganic oxidative compounds. The DCM sensor can also be used as an economical spray kit to directly spot the explosives by naked eyes, implying great potential for quick, low-cost trace explosives detection. PMID:27146290

Trace Detection of RDX, HMX and PETN Explosives Using a Fluorescence Spot Sensor.

PubMed

Wang, Chen; Huang, Helin; Bunes, Benjamin R; Wu, Na; Xu, Miao; Yang, Xiaomei; Yu, Li; Zang, Ling

2016-05-05

1,3,5-trinitroperhydro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and pentaerythritol tetranitrate (PETN), the major components in plastic explosives, pose a significant threat to public safety. A quick, sensitive, and low-cost detection method for these non-volatile explosives is eagerly demanded. Here we present a fluo-spot approach, which can be employed for in situ detection of trace amount of explosives. The sensor molecule is a charge-transfer fluorophore, DCM, which is strongly fluorescent in its pristine state, but non-fluorescent after the quick reaction with NO2· (or NO2(+)) generated from the UV photolysis of RDX, HMX (or PETN). When fabricated within silica gel TLC plate, the fluo-spot sensor features high sensitivity owing to the large surface area and porous structure of the substrate. The sensor reaction mechanism was verified by various experimental characterizations, including chromatography, UV-Vis absorption and fluorescence spectroscopy, MS and (1)H NMR spectrometry. The fluo-spot also demonstrated high selectivity towards RDX, HMX and PETN, as no significant fluorescence quenching was observed for other chemical compounds including common nitro-aromatic explosives and inorganic oxidative compounds. The DCM sensor can also be used as an economical spray kit to directly spot the explosives by naked eyes, implying great potential for quick, low-cost trace explosives detection.

Time-of-flight mass spectrometry of laser exploding foil initiated PETN samples

NASA Astrophysics Data System (ADS)

Fajardo, Mario E.; Molek, Christopher D.; Fossum, Emily C.

2017-01-01

We report the results of time-of-flight mass spectrometry (TOFMS) measurements of the gaseous products of thin-film pentaerythritol tetranitrate [PETN, C(CH2NO3)4] samples reacting in vacuo. The PETN sample spots are produced by masked physical vapor deposition [A.S. Tappan, et al., AIP Conf. Proc. 1426, 677 (2012)] onto a first-surface aluminum mirror. A pulsed laser beam imaged through the soda lime glass mirror substrate converts the aluminum layer into a high-temperature high-pressure plasma which initiates chemical reactions in the overlying PETN sample. We had previously proposed [E.C. Fossum, et al., AIP Conf. Proc. 1426, 235 (2012)] to exploit differences in gaseous product chemical identities and molecular velocities to provide a chemically-based diagnostic for distinguishing between "detonation-like" and deflagration responses. Briefly: we expect in-vacuum detonations to produce hyperthermal (v˜10 km/s) thermodynamically-stable products such as N2, CO2, and H2O, and for deflagrations to produce mostly reaction intermediates, such as NO and NO2, with much slower molecular velocities - consistent with the expansion-quenched thermal decomposition of PETN. We observe primarily slow reaction intermediates (NO2, CH2NO3) at low laser pulse energies, the appearance of NO at intermediate laser pulse energies, and the appearance of hyperthemal CO/N2 at mass 28 amu at the highest laser pulse energies. However, these results are somewhat ambiguous, as the NO, NO2, and CH2NO3 intermediates persist and all species become hyperthermal at the higher laser pulse energies. Also, the purported CO/N2 signal at 28 amu may be contaminated by silicon ablated from the glass mirror substrate. We plan to mitigate these problems in future experiments by adopting the "Buelow" sample configuration which employs an intermediate foil barrier to shield the energetic material from the laser and the laser driven plasma [S.J. Buelow, et al., AIP Conf. Proc. 706, 1377 (2003)].

Synthesis and Characterization of Energetic Plasticizer AMDNNM

NASA Astrophysics Data System (ADS)

Schulze, Maxwell C.; Chavez, David E.

2016-04-01

The synthesis of room temperature liquid azidomethyl-dinitroxydimethyl-nitromethane (AMDNNM, 5) in 57% overall yield and its formulation with nitrocellulose (AMDNNM/NC) are described. The small-scale explosive sensitivity of neat AMDNNM was determined to be slightly more sensitive than PETN, whereas AMDNNM/NC is significantly less sensitive. Both neat AMDNNM and AMDNNM/NC have thermal stabilities similar to that of pentaerythritol tetranitrate (PETN). The explosive and chemical properties of this novel material make it a good candidate for an energetic plasticizer.

Photoactive high explosives: linear and nonlinear photochemistry of petrin tetrazine chloride.

PubMed

Greenfield, Margo T; McGrane, Shawn D; Bolme, Cindy A; Bjorgaard, Josiah A; Nelson, Tammie R; Tretiak, Sergei; Scharff, R Jason

2015-05-21

Pentaerythritol tetranitrate (PETN), a high explosive, initiates with traditional shock and thermal mechanisms. In this study, the tetrazine-substituted derivative of PETN, pentaerythritol trinitrate chlorotetrazine (PetrinTzCl), is being investigated for a photochemical initiation mechanism that could allow control over the chemistry contributing to decomposition leading to initiation. PetrinTzCl exhibits a photochemical quantum yield (QYPC) at 532 nm not evident with PETN. Using static spectroscopic methods, we observe energy absorption on the tetrazine (Tz) ring that results in photodissociation yielding N2, Cl-CN, and Petrin-CN as the major photoproducts. The QYPC was enhanced with increasing irradiation intensity. Experiment and theoretical calculations imply this excitation mechanism follows sequential photon absorption. Dynamic simulations demonstrate that the relaxation mechanism leading to the observed photochemistry in PetrinTzCl is due to vibrational excitation during internal conversion. PetrinTzCl's single photon stability and intensity dependence suggest this material could be stable in ambient lighting, yet possible to initiate with short-pulsed lasers.

High explosive spot test analyses of samples from Operable Unit (OU) 1111

DOE Office of Scientific and Technical Information (OSTI.GOV)

McRae, D.; Haywood, W.; Powell, J.

1995-01-01

A preliminary evaluation has been completed of environmental contaminants at selected sites within the Group DX-10 (formally Group M-7) area. Soil samples taken from specific locations at this detonator facility were analyzed for harmful metals and screened for explosives. A sanitary outflow, a burn pit, a pentaerythritol tetranitrate (PETN) production outflow field, an active firing chamber, an inactive firing chamber, and a leach field were sampled. Energy dispersive x-ray fluorescence (EDXRF) was used to obtain semi-quantitative concentrations of metals in the soil. Two field spot-test kits for explosives were used to assess the presence of energetic materials in the soilmore » and in items found at the areas tested. PETN is the major explosive in detonators manufactured and destroyed at Los Alamos. No measurable amounts of PETN or other explosives were detected in the soil, but items taken from the burn area and a high-energy explosive (HE)/chemical sump were contaminated. The concentrations of lead, mercury, and uranium are given.« less

Infrared Emission Study of Deformation and Ignition of Energetic Materials (IMAD HE Program Progress Report)

DTIC Science & Technology

1986-05-31

of magnitude differences between PBXN -103, PBXW-115(Q), H6, PBXW-109(Q) and PBXN - 106 for a given test Table 1. (IR Emission data shown in Figure 14...AND ACCELEROMETER RESPONSE (B) OF PETN IMPACTED WITH 5.5 m/sec VELOCITY . . . . . . . . . . . . . . . 23 10 PBXN -103 IMPACTED AT 19 m/sec. IR...duration of the experiments. Impact experiments were conducted on NaCl, NH4C10 4 , RDX, PETN, and PBXN -103, as well as several composite materials. The

Spatiotemporal temperature and density characterization of high-power atmospheric flashover discharges over inert poly(methyl methacrylate) and energetic pentaerythritol tetranitrate dielectric surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tang, V.; Grant, C. D.; McCarrick, J. F.

2012-03-01

A flashover arc source that delivered up to 200 mJ on the 100s-of-ns time-scale to the arc and a user-selected dielectric surface was characterized for studying high-explosive kinetics under plasma conditions. The flashover was driven over thin pentaerythritol tetranitrate (PETN) and poly(methyl methacrylate) (PMMA) dielectric films and the resultant plasma was characterized in detail. Time- and space-resolved temperatures and electron densities of the plasma were obtained using atomic emission spectroscopy. The hydrodynamics of the plasma was captured through fast, visible imaging. Fourier transform infrared spectroscopy (FTIR) was used to characterize the films pre- and post-shot for any chemical alterations. Time-resolvedmore » infrared spectroscopy (TRIR) provided PETN depletion data during the plasma discharge. For both types of films, temperatures of 1.6-1.7 eV and electron densities of {approx}7-8 x 10{sup 17}/cm{sup 3}{approx}570 ns after the start of the discharge were observed with temperatures of 0.6-0.7 eV persisting out to 15 {mu}s. At 1.2 {mu}s, spatial characterization showed flat temperature and density profiles of 1.1-1.3 eV and 2-2.8 x 10{sup 17}/cm{sup 3} for PETN and PMMA films, respectively. Images of the plasma showed an expanding hot kernel starting from radii of {approx}0.2 mm at {approx}50 ns and reaching {approx}1.1 mm at {approx}600 ns. The thin films ablated or reacted several hundred nm of material in response to the discharge. First TRIR data showing the in situ reaction or depletion of PETN in response to the flashover arc were successfully obtained, and a 2-{mu}s, 1/e decay constant was measured. Preliminary 1 D simulations compared reasonably well with the experimentally determined plasma radii and temperatures. These results complete the first steps to resolving arc-driven PETN reaction pathways and their associated kinetic rates using in situ spectroscopy techniques.« less

Secondary electrospray ionization-ion mobility spectrometry for explosive vapor detection.

PubMed

Tam, Maggie; Hill, Herbert H

2004-05-15

The unique capability of secondary electrospray ionization (SESI) as a nonradioactive ionization source to detect analytes in both liquid and gaseous samples was evaluated using aqueous solutions of three common military explosives: cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX), nitroglycerin (NG) and pentaerythritol tetranitrate (PETN). The adducts formed between the compounds and their respective dissociation product, RDX.NO(2)(-), NG.NO(3)(-), and PETN.NO(3)(-), gave the most intense signal for the individual compound but were more sensitive to temperature than other species. These autoadducts were identified as RDX.NO(2)(-), NG.NO(3)(-), and PETN.NO(3)(-) and had maximum signal intensity at 137, 100, and 125 degrees C, respectively. The reduced mobility values of the three compounds were constant over the temperature range from 75 to 225 degrees C. The signal-to-noise ratios for RDX, NG, and PETN at 50 mg L(-1) in methanol-water were 340, 270, and 170, respectively, with a nominal noise of 8 +/- 2 pA. In addition to the investigation of autoadduct formation, the concept of doping the ionization source with nonvolatile adduct-forming agents was investigated and described for the first time. The SESI-IMS detection limit for RDX was 116 microg L(-1) in the presence of a traditional volatile chloride dopant and 5.30 microg L(-1) in the presence of a nonvolatile nitrate dopant. In addition to a lower detection limit, the nitrate dopant also produced a greater response sensitivity and a higher limit of linearity than did the traditional volatile chloride dopant.

A systematic tandem mass spectrometric study of anion attachment for improved detection and acidity evaluation of nitrogen-rich energetic compounds.

PubMed

Gaiffe, Gabriel; Bridoux, Maxime C; Costanza, Christine; Cole, Richard B

2018-01-01

The development of rapid, efficient, and reliable detection methods for the characterization of energetic compounds is of high importance to security forces concerned with terrorist threats. With a mass spectrometric approach, characteristic ions can be produced by attaching anions to analyte molecules in the negative ion mode of electrospray ionization mass spectrometry (ESI-MS). Under optimized conditions, formed anionic adducts can be detected with higher sensitivities as compared with the deprotonated molecules. Fundamental aspects pertaining to the formation of anionic adducts of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 1,3,5-trinitro-1,3,5-triazinane (RDX), pentaerythritol tetranitrate (PETN), nitroglycerin (NG), and 1,3,5-trinitroso-1,3,5-triazinane energetic (R-salt) compounds using various anions have been systematically studied by ESI-MS and ESI tandem mass spectrometry (collision-induced dissociation) experiments. Bracketing method results show that the gas-phase acidities of PETN, RDX, and HMX fall between those of HF and acetic acid. Moreover, PETN and RDX are each less acidic than HMX in the gas phase. Nitroglycerin was found to be the most acidic among the nitrogen-rich explosives studied. The ensemble of bracketing results allows the construction of the following ranking of gas-phase acidities: PETN (1530-1458 kJ/mol) > RDX (approximately 1458 kJ/mol) > HMX (approximately 1433 kJ/mol) > nitroglycerin (1427-1327.8 kJ/mol). Copyright © 2017 John Wiley & Sons, Ltd.

Ultraviolet Raman Wide-Field Hyperspectral Imaging Spectrometer for Standoff Trace Explosive Detection.

PubMed

Hufziger, Kyle T; Bykov, Sergei V; Asher, Sanford A

2017-02-01

We constructed the first deep ultraviolet (UV) Raman standoff wide-field imaging spectrometer. Our novel deep UV imaging spectrometer utilizes a photonic crystal to select Raman spectral regions for detection. The photonic crystal is composed of highly charged, monodisperse 35.5 ± 2.9 nm silica nanoparticles that self-assemble in solution to produce a face centered cubic crystalline colloidal array that Bragg diffracts a narrow ∼1.0 nm full width at half-maximum (FWHM) UV spectral region. We utilize this photonic crystal to select and image two different spectral regions containing resonance Raman bands of pentaerythritol tetranitrate (PETN) and NH 4 NO 3 (AN). These two deep UV Raman spectral regions diffracted were selected by angle tuning the photonic crystal. We utilized this imaging spectrometer to measure 229 nm excited UV Raman images containing ∼10-1000 µg/cm 2 samples of solid PETN and AN on aluminum surfaces at 2.3 m standoff distances. We estimate detection limits of ∼1 µg/cm 2 for PETN and AN films under these experimental conditions.

HPLC-MS Examination of Impurities in Pentaerythritol Tetranitrate

NASA Astrophysics Data System (ADS)

Brown, Geoffrey W.; Giambra, Anna M.

2014-04-01

Pentaerythritol tetranitrate (PETN) has trace homolog impurities that can be detected by high-performance liquid chromatography-mass spectrometry. Consideration of observed impurity masses and candidate structures based on known pentaerythritol impurities allows identification of 22 compounds in the data. These are all consistent with either fully nitrated homologs or derivatives substituted with methyl, methoxy, or hydroxyl groups in place of a nitric ester. Examining relative impurity concentrations in three starting batches of PETN and six subsequently processed batches shows that it is possible to use relative concentration profiles as a fingerprint to differentiate batches and follow them through recrystallization steps.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hobbs, Michael L.

We previously developed a PETN thermal decomposition model that accurately predicts thermal ignition and detonator failure [1]. This model was originally developed for CALORE [2] and required several complex user subroutines. Recently, a simplified version of the PETN decomposition model was implemented into ARIA [3] using a general chemistry framework without need for user subroutines. Detonator failure was also predicted with this new model using ENCORE. The model was simplified by 1) basing the model on moles rather than mass, 2) simplifying the thermal conductivity model, and 3) implementing ARIA’s new phase change model. This memo briefly describes the model,more » implementation, and validation.« less

Number of nitrate groups determines reactivity and potency of organic nitrates: a proof of concept study in ALDH-2−/− mice

PubMed Central

Wenzel, P; Hink, U; Oelze, M; Seeling, A; Isse, T; Bruns, K; Steinhoff, L; Brandt, M; Kleschyov, A L; Schulz, E; Lange, K; Weiner, H; Lehmann, J; Lackner, K J; Kawamoto, T; Münzel, T; Daiber, A

2007-01-01

Background and purpose: Mitochondrial aldehyde dehydrogenase (ALDH-2) has been shown to provide a pathway for bioactivation of organic nitrates and to be prone to desensitization in response to highly potent, but not to less potent, nitrates. We therefore sought to support the hypothesis that bioactivation by ALDH-2 critically depends on the number of nitrate groups within the nitrovasodilator. Experimental approach: Nitrates with one (PEMN), two (PEDN; GDN), three (PETriN; glyceryl trinitrate, GTN) and four (pentaerithrityl tetranitrate, PETN) nitrate groups were investigated. Vasodilatory potency was measured in isometric tension studies using isolated aortic segments of wild type (WT) and ALDH-2−/− mice. Activity of the cGMP-dependent kinase-I (reflected by levels of phosphorylated VAsodilator Stimulated Phosphoprotein, P-VASP) was quantified by Western blot analysis, mitochondrial dehydrogenase activity by HPLC. Following incubation of isolated mitochondria with PETN, PETriN-chromophore and PEDN, metabolites were quantified using chemiluminescence nitrogen detection and mass spectrometry. Key results: Compared to WT, vasorelaxation in response to PETN, PETriN and GTN was attenuated about 10fold in ALDH-2−/− mice, identical to WT vessels preincubated with inhibitors of ALDH-2. Reduced vasodilator potency correlated with reduced P-VASP formation and diminished biotransformation of the tetranitrate- and trinitrate-compounds. None of these findings were observed for PEDN, GDN and PEMN. Conclusions and implications: Our results support the crucial role of ALDH-2 in bioactivating highly reactive nitrates like GTN, PETN and PETriN. ALDH-2-mediated relaxation by organic nitrates therefore depends mainly on the number of nitrate groups. Less potent nitrates like PEDN, GDN and PEMN are apparently biotransformed by other pathways. PMID:17220910

Application of Van Der Waals Density Functional Theory to Study Physical Properties of Energetic Materials

NASA Astrophysics Data System (ADS)

Conroy, M. W.; Budzevich, M. M.; Lin, Y.; Oleynik, I. I.; White, C. T.

2009-12-01

An empirical correction to account for van der Waals interactions based on the work of Neumann and Perrin [J. Phys. Chem. B 109, 15531 (2005)] was applied to density functional theory calculations of energetic molecular crystals. The calculated equilibrium unit-cell volumes of FOX-7, β-HMX, solid nitromethane, PETN-I, α-RDX, and TATB show a significant improvement in the agreement with experimental results. Hydrostatic-compression simulations of β-HMX, PETN-I, and α-RDX were also performed. The isothermal equations of state calculated from the results show increased agreement with experiment in the pressure intervals studied.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manaa, M. Riad; Fried, Laurence E.; Kuo, I-Feng W.

We report gas-phase enthalpies of formation for the set of energetic molecules NTO, DADE, LLM-105, TNT, RDX, TATB, HMX, and PETN using the G2, G3, G4, and ccCA-PS3 quantum composite methods. Calculations for HMX and PETN hitherto represent the largest molecules attempted with these methods. G3 and G4 calculations are typically close to one another, with a larger difference found between these methods and ccCA-PS3. Furthermore there is significant uncertainty in experimental values, the mean absolute deviation between the average experimental value and calculations are 12, 6, 7, and 3 kcal/mol for G2, G3, G4, and ccCA-PS3, respectively.

Reactive Burn Model Calibration for PETN Using Ultra-High-Speed Phase Contrast Imaging

NASA Astrophysics Data System (ADS)

Johnson, Carl; Ramos, Kyle; Bolme, Cindy; Sanchez, Nathaniel; Barber, John; Montgomery, David

2017-06-01

A 1D reactive burn model (RBM) calibration for a plastic bonded high explosive (HE) requires run-to-detonation data. In PETN (pentaerythritol tetranitrate, 1.65 g/cc) the shock to detonation transition (SDT) is on the order of a few millimeters. This rapid SDT imposes experimental length scales that preclude application of traditional calibration methods such as embedded electromagnetic gauge methods (EEGM) which are very effective when used to study 10 - 20 mm thick HE specimens. In recent work at Argonne National Laboratory's Advanced Photon Source we have obtained run-to-detonation data in PETN using ultra-high-speed dynamic phase contrast imaging (PCI). A reactive burn model calibration valid for 1D shock waves is obtained using density profiles spanning the transition to detonation as opposed to particle velocity profiles from EEGM. Particle swarm optimization (PSO) methods were used to operate the LANL hydrocode FLAG iteratively to refine SURF RBM parameters until a suitable parameter set attained. These methods will be presented along with model validation simulations. The novel method described is generally applicable to `sensitive' energetic materials particularly those with areal densities amenable to radiography.

Direct Real-Time Detection of Vapors from Explosive Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ewing, Robert G.; Clowers, Brian H.; Atkinson, David A.

2013-10-03

The real-time detection of vapors from low volatility explosives including PETN, tetryl, RDX and nitroglycerine along with various compositions containing these substances is demonstrated. This was accomplished with an atmospheric flow tube (AFT) using a non-radioactive ionization source and coupled to a mass spectrometer. Direct vapor detection was demonstrated in less than 5 seconds at ambient temperature without sample pre-concentration. The several seconds of residence time of analytes in the AFT provides a significant opportunity for reactant ions to interact with analyte vapors to achieve ionization. This extended reaction time, combined with the selective ionization using the nitrate reactant ionsmore » (NO3- and NO3-•HNO3), enables highly sensitive explosives detection. Observed signals from diluted explosive vapors indicate detection limits below 10 ppqv using selected ion monitoring (SIM) of the explosive-nitrate adduct at m/z 349, 378, 284 and 289 for tetryl, PETN, RDX and NG respectively. Also provided is a demonstration of the vapor detection from 10 different energetic formulations, including double base propellants, plastic explosives and commercial blasting explosives using SIM for the NG, PETN and RDX product ions.« less

Development of highly sensitive and selective antibodies for the detection of the explosive pentaerythritol tetranitrate (PETN) by bioisosteric replacement.

PubMed

Hesse, Almut; Biyikal, Mustafa; Rurack, Knut; Weller, Michael G

2016-02-01

An improved antibody against the explosive pentaerythritol tetranitrate (PETN) was developed. The immunogen was designed by the concept of bioisosteric replacement, which led to an excellent polyclonal antibody with extreme selectivity and immunoassays of very good sensitivity. Compounds such as nitroglycerine, 2,4,6-trinitrotoluene, 1,3,5-trinitrobenzene, hexogen (RDX), 2,4,6-trinitroaniline, 1,3-dinitrobenzene, octogen (HMX), triacetone triperoxide, ammonium nitrate, 2,4,6-trinitrophenol and nitrobenzene were tested for potential cross-reactivity. The detection limit of a competitive enzyme-linked immunosorbent assay was determined to be around 0.5 µg/l. The dynamic range of the assay was found to be between 1 and 1000 µg/l, covering a concentration range of three decades. This work shows the successful application of the bioisosteric concept in immunochemistry by exchange of a nitroester to a carbonate diester. The antiserum might be used for the development of quick tests, biosensors, microtitration plate immunoassays, microarrays and other analytical methods for the highly sensitive detection of PETN, an explosive frequently used by terrorists, exploiting the extreme difficulty of its detection. Copyright © 2015 John Wiley & Sons, Ltd.

Direct real-time detection of vapors from explosive compounds.

PubMed

Ewing, Robert G; Clowers, Brian H; Atkinson, David A

2013-11-19

The real-time detection of vapors from low volatility explosives including PETN, tetryl, RDX, and nitroglycerine along with various compositions containing these substances was demonstrated. This was accomplished with an atmospheric flow tube (AFT) using a nonradioactive ionization source coupled to a mass spectrometer. Direct vapor detection was accomplished in less than 5 s at ambient temperature without sample preconcentration. The several seconds of residence time of analytes in the AFT provided a significant opportunity for reactant ions to interact with analyte vapors to achieve ionization. This extended reaction time, combined with the selective ionization using the nitrate reactant ions (NO3(-) and NO3(-)·HNO3), enabled highly sensitive explosives detection from explosive vapors present in ambient laboratory air. Observed signals from diluted explosive vapors indicated detection limits below 10 ppqv using selected ion monitoring (SIM) of the explosive-nitrate adduct at m/z 349, 378, 284, and 289 for tetryl, PETN, RDX, and NG, respectively. Also provided is a demonstration of the vapor detection from 10 different energetic formulations sampled in ambient laboratory air, including double base propellants, plastic explosives, and commercial blasting explosives using SIM for the NG, PETN, and RDX product ions.

A site-saturated mutagenesis study of pentaerythritol tetranitrate reductase reveals that residues 181 and 184 influence ligand binding, stereochemistry and reactivity.

PubMed

Toogood, Helen S; Fryszkowska, Anna; Hulley, Martyn; Sakuma, Michiyo; Mansell, David; Stephens, Gill M; Gardiner, John M; Scrutton, Nigel S

2011-03-21

We have conducted a site-specific saturation mutagenesis study of H181 and H184 of flavoprotein pentaerythritol tetranitrate reductase (PETN reductase) to probe the role of these residues in substrate binding and catalysis with a variety of α,β-unsaturated alkenes. Single mutations at these residues were sufficient to dramatically increase the enantiopurity of products formed by reduction of 2-phenyl-1-nitropropene. In addition, many mutants exhibited a switch in reactivity to predominantly catalyse nitro reduction, as opposed to CC reduction. These mutants showed an enhancement in a minor side reaction and formed 2-phenylpropanal oxime from 2-phenyl-1-nitropropene. The multiple binding conformations of hydroxy substituted nitro-olefins in PETN reductase were examined by using both structural and catalytic techniques. These compounds were found to bind in both active and inhibitory complexes; this highlights the plasticity of the active site and the ability of the H181/H184 couple to coordinate with multiple functional groups. These properties demonstrate the potential to use PETN reductase as a scaffold in the development of industrially useful biocatalysts. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Initiation of insensitive explosives by laser energy

NASA Technical Reports Server (NTRS)

Menichelli, V. J.; Yang, L. C.

1972-01-01

Instantaneous longitudinal detonations were observed in confined columns of pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), and tetryl when these materials were pulsed with light energy from a focused Q-switch ruby laser. The laser energy ranged from 0.5 to 4.2 J with a pulse width of 25 ns. Enhancement of the ignition mechanism is hypothesized when a 100-nm (1000-A) thick aluminum film is vacuum-deposited on the explosive side of the window. Upon irradiation from the laser, a shock is generated at the aluminum explosive interface. Steady state detonations can be reached in less than 0.5 microseconds with less than 10% variation in detonation velocity for PETN and RDX.

Heme Oxygenase-1 Induction and Organic Nitrate Therapy: Beneficial Effects on Endothelial Dysfunction, Nitrate Tolerance, and Vascular Oxidative Stress

PubMed Central

Daiber, Andreas; Oelze, Matthias; Wenzel, Philip; Bollmann, Franziska; Pautz, Andrea; Kleinert, Hartmut

2012-01-01

Organic nitrates are a group of very effective anti-ischemic drugs. They are used for the treatment of patients with stable angina, acute myocardial infarction, and chronic congestive heart failure. A major therapeutic limitation inherent to organic nitrates is the development of tolerance, which occurs during chronic treatment with these agents, and this phenomenon is largely based on induction of oxidative stress with subsequent endothelial dysfunction. We therefore speculated that induction of heme oxygenase-1 (HO-1) could be an efficient strategy to overcome nitrate tolerance and the associated side effects. Indeed, we found that hemin cotreatment prevented the development of nitrate tolerance and vascular oxidative stress in response to chronic nitroglycerin therapy. Vice versa, pentaerithrityl tetranitrate (PETN), a nitrate that was previously reported to be devoid of adverse side effects, displayed tolerance and oxidative stress when the HO-1 pathway was blocked pharmacologically or genetically by using HO-1+/– mice. Recently, we identified activation of Nrf2 and HuR as a principle mechanism of HO-1 induction by PETN. With the present paper, we present and discuss our recent and previous findings on the role of HO-1 for the prevention of nitroglycerin-induced nitrate tolerance and for the beneficial effects of PETN therapy. PMID:22506100

ONE-DIMENSIONAL TIME TO EXPLOSION (THERMAL SENSITIVITY) TESTS ON PETN, PBX-9407, LX-10, AND LX-17

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hsu, Peter C.; Strout, Steve; McClelland, Matthew

Incidents caused by fire and combat operations can heat energetic materials that may lead to thermal explosion and result in structural damage and casualty. Some explosives may thermally explode at fairly low temperatures (< 100 C) and the violence from thermal explosion may cause a significant damage. Thus it is important to understand the response of energetic materials to thermal insults. The One Dimensional Time to Explosion (ODTX) system at the Lawrence Livermore National Laboratory has been used for decades to measure times to thermal explosion, threshold thermal explosion temperature, and determine the kinetic parameters of thermal decomposition of energeticmore » materials. Samples of different configurations (pressed part, powder, paste, and liquid) can be tested in the system. The ODTX testing can also provide useful data for assessing the thermal explosion violence of energetic materials. This report summarizes the results of our recent ODTX experiments on PETN powder, PBX-9407 pressed part, LX-10 pressed part, LX-17 pressed part and compares the test data that were obtained decades ago with the older version of ODTX system. Test results show the thermal sensitivity of various materials tested in the following order: PETN> PBX-9407 > LX-10 > LX-17.« less

Long-term use of short- and long-acting nitrates in stable angina pectoris.

PubMed

Kosmicki, Marek Antoni

2009-05-01

Long-acting nitrates are effective antianginal drugs during initial treatment. However, their therapeutic value is compromised by the rapid development of tolerance during sustained therapy, which means that their clinical efficacy is decreased during long-term use. Sublingual nitroglycerin (NTG), a short-acting nitrate, is suitable for the immediate relief of angina. In patients with stable angina treated with oral long-acting nitrates, NTG maintains its full anti-ischemic effect both after initial oral ingestion and after intermittent long-term oral administration. However, NTG attenuates this effect during continuous treatment, when tolerance to oral nitrates occurs, and this is called cross-tolerance. In stable angina long-acting nitrates are considered third-line therapy because a nitrate-free interval is required to avoid the development of tolerance. Nitrates vary in their potential to induce the development of tolerance. During long-lasting nitrate therapy, except pentaerythritol tetranitrate (PETN), one can observe the development of reactive oxygen species (ROS) inside the muscular cell of a vessel wall, and these bind with nitric oxide (NO). This leads to decreased NO activity, thus, nitrate tolerance. PETN has no tendency to form ROS, and therefore during long-term PETN therapy, there is probably no tolerance or cross-tolerance, as during treatment with other nitrates.

Micron-scale Reactive Atomistic Simulation of Void Collapse and Hotspot Growth in PETN

NASA Astrophysics Data System (ADS)

Thompson, Aidan; Shan, Tzu-Ray; Wixom, Ryan

2015-06-01

Material defects and other heterogeneities such as dislocations, micro-porosity, and grain boundaries play key roles in the shock-induced initiation of detonation in energetic materials. We performed non-equilibrium molecular dynamics simulations to explore the effect of nanoscale voids on hotspot growth and initiation in micron-scale pentaerythritol tetranitrate (PETN) crystals under weak shock loading (Up = 1.25 km/s; Us = 4.5 km/s). We used the ReaxFF potential implemented in LAMMPS. We built a pseudo-2D PETN crystal with dimensions 0.3 μm × 0.22 μm × 1.3 nm containing a 20 nm cylindrical void. Once the initial shockwave traversed the entire sample, the shock-front absorbing boundary condition was applied, allowing the simulation to continue beyond 1 nanosecond. Results show an exponentially increasing hotspot growth rate. The hotspot morphology is initially symmetric about the void axis, but strong asymmetry develops at later times, due to strong coupling between exothermic chemistry, temperature, and divergent secondary shockwaves emanating from the collapsing void. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Size and habit evolution of PETN crystals - a lattice Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zepeda-Ruiz, L A; Maiti, A; Gee, R

2006-02-28

Starting from an accurate inter-atomic potential we develop a simple scheme of generating an ''on-lattice'' molecular potential of short range, which is then incorporated into a lattice Monte Carlo code for simulating size and shape evolution of nanocrystallites. As a specific example, we test such a procedure on the morphological evolution of a molecular crystal of interest to us, e.g., Pentaerythritol Tetranitrate, or PETN, and obtain realistic facetted structures in excellent agreement with experimental morphologies. We investigate several interesting effects including, the evolution of the initial shape of a ''seed'' to an equilibrium configuration, and the variation of growth morphologymore » as a function of the rate of particle addition relative to diffusion.« less

Growth and defects of explosives crystals

NASA Astrophysics Data System (ADS)

Cady, H. H.

Large single crystals of PETN, RDX, and TNT can be grown easily from evaporating ethyl acetate solutions. The crystals all share a similar type of defect that may not be commonly recognized. The defect generates conical faces, ideally mosaic crystals, and may account for the 'polymorphs' of TNT and detonator grades of PETN. TATB crystals manufactured by the amination of trichlorotrinitrobenzene in dry toluene entrain two forms of ammonium chloride. One of these forms causes 'worm holes' in the TATB crystals that may be the reason for its unusually low failure diameters. Strained HMX crystals form mechanical twins that can spontaneously revert back to the untwinned form when the straining force is removed. Large strains or temperatures above 100 C lock in the mechanical twins.

First-principles studies of PETN molecular crystal vibrational frequencies under high pressure

NASA Astrophysics Data System (ADS)

Perger, Warren; Zhao, Jijun

2005-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The pressure-induced shift of the vibrational frequencies will be presented and compared with experiment. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used.

Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods

DOE PAGES

Manaa, M. Riad; Fried, Laurence E.; Kuo, I-Feng W.

2016-02-01

We report gas-phase enthalpies of formation for the set of energetic molecules NTO, DADE, LLM-105, TNT, RDX, TATB, HMX, and PETN using the G2, G3, G4, and ccCA-PS3 quantum composite methods. Calculations for HMX and PETN hitherto represent the largest molecules attempted with these methods. G3 and G4 calculations are typically close to one another, with a larger difference found between these methods and ccCA-PS3. Furthermore there is significant uncertainty in experimental values, the mean absolute deviation between the average experimental value and calculations are 12, 6, 7, and 3 kcal/mol for G2, G3, G4, and ccCA-PS3, respectively.

Structure-Based Insight into the Asymmetric Bioreduction of the C=C Double Bond of α,β-Unsaturated Nitroalkenes by Pentaerythritol Tetranitrate Reductase

PubMed Central

Toogood, Helen S.; Fryszkowska, Anna; Hare, Victoria; Fisher, Karl; Roujeinikova, Anna; Leys, David; Gardiner, John M.; Stephens, Gill M.; Scrutton, Nigel S.

2009-01-01

Biocatalytic reduction of α- or β-alkyl-β-arylnitroalkenes provides a convenient and efficient method to prepare chiral substituted nitroalkanes. Pentaerythritol tetranitrate reductase (PETN reductase) from Enterobacter cloacae st. PB2 catalyses the reduction of nitroolefins such as 1-nitrocyclohexene (1) with steady state and rapid reaction kinetics comparable to other old yellow enzyme homologues. Furthermore, it reduces 2-aryl-1-nitropropenes (4a-d) to their equivalent (S)-nitropropanes 9a-d. The enzyme shows a preference for the (Z)-isomer of substrates 4a-d, providing almost pure enantiomeric products 9a-d (ees up to > 99%) in quantitative yield, whereas the respective (E)-isomers are reduced with lower enantioselectivity (63-89% ee) and lower product yields. 1-Aryl-2-nitropropenes (5a, b) are also reduced efficiently, but the products (R)-10 have lower optical purities. The structure of the enzyme complex with 1-nitrocyclohexene (1) was determined by X-ray crystallography, revealing two substrate-binding modes, with only one compatible with hydride transfer. Models of nitropropenes 4 and 5 in the active site of PETN reductase predicted that the enantioselectivity of the reaction was dependent on the orientation of binding of the (E)- and (Z)-substrates. This work provides a structural basis for understanding the mechanism of asymmetric bioreduction of nitroalkenes by PETN reductase. PMID:20396603

Simple multispectral imaging approach for determining the transfer of explosive residues in consecutive fingerprints.

PubMed

Lees, Heidi; Zapata, Félix; Vaher, Merike; García-Ruiz, Carmen

2018-07-01

This novel investigation focused on studying the transfer of explosive residues (TNT, HMTD, PETN, ANFO, dynamite, black powder, NH 4 NO 3 , KNO 3 , NaClO 3 ) in ten consecutive fingerprints to two different surfaces - cotton fabric and polycarbonate plastic - by using multispectral imaging (MSI). Imaging was performed employing a reflex camera in a purpose-built photo studio. Images were processed in MATLAB to select the most discriminating frame - the one that provided the sharpest contrast between the explosive and the material in the red-green-blue (RGB) visible region. The amount of explosive residues transferred in each fingerprint was determined as the number of pixels containing explosive particles. First, the pattern of PETN transfer by ten different persons in successive fingerprints was studied. No significant differences in the pattern of transfer of PETN between subjects were observed, which was also confirmed by multivariate analysis of variance (MANOVA). Then, the transfer of traces of the nine above explosives in ten consecutive fingerprints to cotton fabric and polycarbonate plastic was investigated. The obtained results demonstrated that the amount of explosive residues deposited on successive fingerprints tended to undergo a power or exponential decrease, with the exception of inorganic salts (NH 4 NO 3 , KNO 3 , NaClO 3 ) and ANFO (consists of 90% NH 4 NO 3 ). Copyright © 2018 Elsevier B.V. All rights reserved.

Novel uses of detonator diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gibson, John R.; Wilde, Zakary Robert; Tasker, Douglas George

A novel combination of diagnostics is being used to research the physics of detonator initiation. The explosive PETN (Pentaerythritol tetranitrate) commonly used in detonators, is also a piezo-electric material that, when sufficiently shocked, emits an electromagnetic field in the radio frequency (RF) range, along crystal fracture planes. In an effort to capture this RF signal, a new diagnostic was created. A copper foil, used as an RF antenna, was wrapped around a foam fixture encompassing a PETN pellet. Rogowski coils were used to obtain the change in current with respect to time (di/dt) the detonator circuit, in and polyvinylidene difluoridemore » (PVDF) stress sensors were used to capture shockwave arrival time. The goal of these experiments is to use these diagnostics to study the reaction response of a PETN pellet of known particle size to shock loading with various diagnostics including an antenna to capture RF emissions. Our hypothesis is that RF feedback may signify the rate of deflagration to detonation transition (DDT) or lack thereof. The new diagnostics and methods will be used to determine the timing of start of current, bridge burst, detonator breakout timing and RF generated from detonation. These data will be compared to those of currently used diagnostics in order to validate the accuracy of these new methods. Future experiments will incorporate other methods of validation including dynamic radiography, optical initiation and use of magnetic field sensors.« less

A Fast Liquid Chromatography Tandem Mass Spectrometric Analysis of PETN (Pentaerythritol Tetranitrate), RDX (3,5-Trinitro-1,3,5-triazacyclohexane) and HMX (Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) in Soil, Utilizing a Simple Ultrasonic-Assisted Extraction with Minimum Solvent.

PubMed

Anilanmert, Beril; Aydin, Muhammet; Apak, Resat; Avci, Gülfidan Yenel; Cengiz, Salih

2016-01-01

Direct analyses of explosives in soil using liquid chromatography tandem mass spectrometry (LC-MS/MS) methods are very limited in the literature and require complex procedures or relatively high amount of solvent. A simple and rapid method was developed for the determination of pentaerythritol tetranitrate (PETN), 3,5-trinitro-1,3,5-triazacyclohexane (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), which are among the explosives used in terrorist attacks. A one-step extraction method for 1.00 g soil with 2.00 mL acetonitrile, and a 8-min LC-MS/MS method was developed. The detection limits for PETN, RDX and HMX were 5.2, 8.5 and 3.4 ng/g and quantitation limits were 10.0, 24.5, 6.0 ng/g. The intermediate precisions and Horwitz Ratio's were between 4.10 - 13.26% and 0.24 - 0.98, in order. This method was applied to a model post-blast debris collected from an artificial explosion and real samples collected after a terrorist attack in Istanbul. The method is easy and fast and requires less solvent use than other methods.

Negative-ion formation in the explosives RDX, PETN, and TNT by using the reversal electron attachment detection technique

NASA Technical Reports Server (NTRS)

Boumsellek, S.; Alajajian, S. H.; Chutjian, A.

1992-01-01

First results of a beam-beam, single-collision study of negative-ion mass spectra produced by attachment of zero-energy electrons to the molecules of the explosives RDX, PETN, and TNT are presented. The technique used is reversal electron attachment detection (READ) wherein the zero-energy electrons are produced by focusing an intense electron beam into a shaped electrostatic field which reverses the trajectory of electrons. The target beam is introduced at the reversal point, and attachment occurs because the electrons have essentially zero longitudinal and radial velocity. The READ technique is used to obtain the 'signature' of molecular ion formation and/or fragmentation for each explosive. Present data are compared with results from atmospheric-pressure ionization and negative-ion chemical ionization methods.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sandstrom, Mary M.; Brown, Geoffrey W.; Preston, Daniel N.

The Integrated Data Collection Analysis (IDCA) program is conducting a proficiency study for Small- Scale Safety and Thermal (SSST) testing of homemade explosives (HMEs). Described here are the results for impact, friction, electrostatic discharge, and differential scanning calorimetry analysis of PETN Class 4. The PETN was found to have: 1) an impact sensitivity (DH 50) range of 6 to 12 cm, 2) a BAM friction sensitivity (F 50) range 7 to 11 kg, TIL (0/10) of 3.7 to 7.2 kg, 3) a ABL friction sensitivity threshold of 5 or less psig at 8 fps, 4) an ABL ESD sensitivity thresholdmore » of 0.031 to 0.326 j/g, and 5) a thermal sensitivity of an endothermic feature with T min = ~ 141 °C, and a exothermic feature with a T max = ~205°C.« less

First-Principles Studies of Pentaerythritol Tetranitrate (PETN) Single Crystal Unit Cell Volumes and Vibrational Frequencies under Hydrostatic Pressure

NASA Astrophysics Data System (ADS)

Perger, Warren F.; Zhao, Jijun; Winey, J. M.; Gupta, Y. M.

2006-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used. The pressure-induced shift of the vibrational frequencies is presented.

Detection of explosives by positive corona discharge ion mobility spectrometry.

PubMed

Tabrizchi, Mahmoud; Ilbeigi, Vahideh

2010-04-15

In this work, thermal decomposition has been used to detect explosives by IMS in positive polarity. Explosives including Pentaerythritol Tetranitrate (PETN), Cyclo-1,3,5-Trimethylene-2,4,6-Trinitramine (RDX), 2,4,6-Trinitrotoluene (TNT), 2,4-Dihydro-5-nitro-3H-1,2,4-triazol-3-one (NTO), 1,3,5,7-Tetranitro-1,3,5,7-tetrazocine (HMX), have been evaluated at temperatures between 150 and 250 degrees C in positive polarity in air. Explosives yield NO(x) which causes NO(+) peak to increase. Additional peaks may be used to identify the type of explosive. The limit of detection for RDX, HMX, PETN, NTO, and TNT were obtained to be 1, 10, 40, 1000, and 1000 ng, respectively. 2009 Elsevier B.V. All rights reserved.

Ability of the Confined Explosive Component Water Gap Test STANAG 4363 to Assess the Shock Sensitivity of MM-Scale Detonators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lefrancois, A S; Roeske, F; Benterou, J

2006-02-10

The Explosive Component Water Gap Test (ECWGT) has been validated to assess the shock sensitivity of lead and booster components having a diameter larger than 5 mm. Several countries have investigated by experiments and numerical simulations the effect of confinement on the go/no go threshold for Pentaerythritol Tetranitrate (PETN) pellets having a height and diameter of 3 mm, confined by a steel annulus of wall thickness 1-3.5 mm. Confinement of the PETN by a steel annulus of the same height of the pellet with 1-mm wall thickness makes the component more sensitive (larger gap). As the wall thickness is increasedmore » to 2-mm, the gap increases a lesser amount, but when the wall thickness is increased to 3.5-mm a decrease in sensitivity is observed (smaller gap). This decrease of the water gap has been reproduced experimentally. Recent numerical simulations using Ignition and Growth model [1] for the PETN Pellet have reproduced the experimental results for the steel confinement up to 2 mm thick [2]. The presence of a stronger re-shock following the first input shock from the water and focusing on the axis have been identified in the pellet due to the steel confinement. The double shock configuration is well-known to lead in some cases to shock desensitization. This work presents the numerical simulations using Ignition and Growth model for LX16 (PETN based HE) and LX19 (CL20 based HE) Pellets [3] in order to assess the shock sensitivity of mm-scale detonators. The pellets are 0.6 mm in diameter and 3 mm length with different type of steel confinement 2.2 mm thick and 4.7 mm thick. The influence of an aluminum confinement is calculated for the standard LX 16 pellet 3 mm in diameter and 3 mm in height. The question of reducing the size of the donor charge is also investigated to small scale the test itself.« less

General Chemistry Division. Quarterly report, July--September 1978

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harrar, J.E.

1978-11-17

Status of the following studies is given: nonaqueous titrimetry; molar absorbance of 1,3,5,-triamine-2,4,6,-trinitrobenzene in dimethylsulfoxide, potentiometric microdetermination of pentaerythritol tetranitrate (PETN) in PETN-containing composites; potentiometric semimicrodetermination of some tetrazoles with silver nitrate; applications of a mode-locked krypton ion laser; time-resolved spectroscopy; photoelectrochemistry; evaluation of a prototype atomic emission source system; laser spectroscopy of neptunium; high-performance liquid chromatography of polyphenyl ether; acquisition of a portable, computerized mass spectrometer; improved inlet for quantitative mass spectrometry; a computer data system for the UTI gas analyzers; analysis of perfluorobutene-2; examination of iridium coatings; source of high-intensity, polarized x rays for fluorescence analysis; mass spectrometermore » for the coal gasification field test; materials protection measurement guides; the LOG system of sample file control; and methylation of platinum compounds by methylcobalamin. (LK)« less

Vascular graft infections: in vitro and in vivo investigations of a new vascular graft with long-term protection.

PubMed

Ueberrueck, Torsten; Zippel, Roland; Tautenhahn, Joerg; Gastinger, Ingo; Lippert, Hans; Wahlers, Thorsten

2005-07-01

We investigated a polyester vascular prosthesis (PET) coated with elemental silver (SC). Measurement of silver release over a period of 52 weeks by means of inductively coupled plasma atomic emission spectrometry of PET with (PET-G) and without (PET-N) gelatine impregnation revealed a silver release on the first day of 1.2 +/- 0.2 microg (PET-N) and 1.2 +/- 0.1 microg (PET-G) (calculated for 1 g of prosthesis); from the 90th day onward, it was between 0.22 +/- 0.14 microg (PET-N) and 0.18 +/- 0.12 microg (PET-G) per day. The prostheses were incubated with Staphylococcus aureus (S.a.), Staphylococcus epidermidis (S.e.), or Escherichia coli (E.c.) to investigate in vitro antibacterial efficacy. After 6 h of incubation, no colony-forming units were to be seen for any of the bacterial suspensions for PET with SC (p < 0.001). To investigate in vivo antibacterial efficacy, PET-G rings with and without SC contaminated with S.a., S.e., or E.c. were implanted in 18 albino rabbits and examined 7 days after agar culture for 48 h. The silver coating was associated with a significant reduction in bacterial growth (S.a., p = 0.001; S.e., p < 0.005; E.c., p < 0.001). The silver-coated prosthesis, with and without gelatine impregnation, had a significantly antibacterial effect with continuous release of silver. Copyright 2005 Wiley Periodicals, Inc.

Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations.

PubMed

Wen, Yushi; Zhang, Chaoyang; Xue, Xianggui; Long, Xinping

2015-05-14

Clustering is experimentally and theoretically verified during the complicated processes involved in heating high explosives, and has been thought to influence their detonation properties. However, a detailed description of the clustering that occurs has not been fully elucidated. We used molecular dynamic simulations with an improved reactive force field, ReaxFF_lg, to carry out a comparative study of cluster evolution during the early stages of heating for three representative explosives: 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), β-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and pentaerythritol tetranitrate (PETN). These representatives vary greatly in their oxygen balance (OB), molecular structure, stability and experimental sensitivity. We found that when heated, TATB, HMX and PETN differ in the size, amount, proportion and lifetime of their clusters. We also found that the clustering tendency of explosives decreases as their OB becomes less negative. We propose that the relationship between OB and clustering can be attributed to the role of clustering in detonation. That is, clusters can form more readily in a high explosive with a more negative OB, which retard its energy release, secondary decomposition, further decomposition to final small molecule products and widen its detonation reaction zone. Moreover, we found that the carbon content of the clusters increases during clustering, in accordance with the observed soot, which is mainly composed of carbon as the final product of detonation or deflagration.

Shock Initiation of Explosives - High Temperature Hot Spots Explained

NASA Astrophysics Data System (ADS)

Bassett, Will

2017-06-01

The pore-collapse mechanism for hot spot creation is currently one of the most intensely studied subjects in the initiation of energetic materials. In the present study, we use 1.5 - 3.5 km s-1 laser-driven flyer plates to impact microgram charges of both polymer-bound and pure pentaerythritol tetranitrate (PETN) while recording the temperature and spatially-averaged emissivity with a high-speed optical pyrometer. The 32-color pyrometer has nanosecond time resolution and a high dynamic range with sensitivity to temperatures from 7000 to 2000 K. Hot spot temperatures of 4000 K at impact are observed in the polymer-bound explosive charges where an elastomeric binder is used to fill void spaces. In pure PETN and more heterogeneous polymer-bound charges, in which significant void space is present, hot spot temperatures of 6000 K are observed, similar to previous reports with significant porosity. We attribute these high temperatures to gas-phase products formed in-situ being compressed under the driving shock. Experiments performed under various gas environments (air, butane, etc.) showed a strong influence on observed temperature upon impact. Control experiments where the PETN in the polymer-bound charges were replaced with sucrose and silica reinforce the result that hot spots are a result of in-situ gas formation from decomposition of organic molecules. US Air Force Office of Scientific Research awards FA9550-14-1-0142 and FA9550-16-1-0042; US Army Research Office award W911NF-13-1-0217; Defense Threat Reduction Agency award HDTRA1-12-1-0011. In collaboration with: Belinda Pacheco and Dana Dlott, University of Illinois at Urbana Champaign.

Advancing Explosives Detection Capabilities: Vapor Detection

ScienceCinema

Atkinson, David

2018-05-11

A new, PNNL-developed method provides direct, real-time detection of trace amounts of explosives such as RDX, PETN and C-4. The method selectively ionizes a sample before passing the sample through a mass spectrometer to detect explosive vapors. The method could be used at airports to improve aviation security.

Advancing Explosives Detection Capabilities: Vapor Detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Atkinson, David

2012-10-15

A new, PNNL-developed method provides direct, real-time detection of trace amounts of explosives such as RDX, PETN and C-4. The method selectively ionizes a sample before passing the sample through a mass spectrometer to detect explosive vapors. The method could be used at airports to improve aviation security.

49 CFR 173.57 - Acceptance criteria for new explosives.

Code of Federal Regulations, 2010 CFR

2010-10-01

... must be subjected to the Drop Weight Impact Sensitivity Test (Test Method 3(a)(i)), the Friction... substance has a friction sensitiveness equal to or greater than that of dry pentaerythrite tetranitrate (PETN) when tested in the Friction Sensitivity Test; (4) The substance fails to pass the test criteria...

Deformation and Thermal Properties of Energetic Materials.

DTIC Science & Technology

1980-12-01

have done some experiments in which they find that tetramethylammonium tribo- hydride (a free radical donor) causes increased reaction with ammonium ... nitrate . In order to test this hypothesis, mixtures of benzoyl peroxide and PETN were used in a series of TG experiments. Benzoyl peroxide is an...thec Lui~ycr;1 i that ;1 pol1 m\

Dry immunochemical sensor for the detection of PETN vapor

NASA Astrophysics Data System (ADS)

Lukens, Herbert Richard

1992-05-01

Giaever (1973) showed that an indium semi-mirror coated with a monolayer of a substance would undergo reduced optical reflectance after incubation with a solution of the substance's antibody. He was able to see the effect with the naked eye. Lukens and Williams (1977) reversed the process by first attaching the target substance's antibody to the semi-mirror, after which the device would show a decline in optical density when exposed to a solution of the target substance. Lukens and Williams (1982) subsequently found that the device could also be used as an immunochemical film badge (IFB) to detect an airborne target substance. Early efforts to develop the IFB for the detection of airborne substances were plagued by such a high degree of performance variability that there were doubts in some quarters that an airborne target substance could bind to its antibody until Lukens (1990) demonstrated such binding in experiments with radiolabeled cocaine and morphine. Recently improved semi-mirrors and densitometry have been obtained and have led to improved performance of IFB's. As shown in this paper, IFB's can now be constructed that detect PETN vapor in a few seconds.

Thermal properties and chemical reactivity. Quarterly report, October 1971--December 1971

DOE Office of Scientific and Technical Information (OSTI.GOV)

Myers, L.C.

1998-12-31

A very high boiling impurity was concentrated from a sample of FEFO with a hexane wash. Additional washing of this sample has increased the concentration of this impurity. A mass spectrum was obtained but an identification has not been made. The results of the analysis of the products from the thermal decomposition of FEFO at 120, 135, 150 C are discussed. A chromatogram of FEFO heated for 22 hours at 150 C shows a definite increase in low and high boiling impurities. The evaluation of the condition of the two coupon test assemblies aged at 80 C for 21 andmore » 27 months are discussed. Thermal analysis of the LX-09 from these two coupon tests, a PASS A mechanical test specimen and a control sample are reported. A PDP-12/30 was interfaced with a Perkin Elmer DSC-1 to measure the heat of fusion of PETN. Some of the problems associated with getting reproducible data are discussed. The heat of fusion for six lots of LX-13 grade PETN are given.« less

Shock initiation of explosives: High temperature hot spots explained

NASA Astrophysics Data System (ADS)

Bassett, Will P.; Johnson, Belinda P.; Neelakantan, Nitin K.; Suslick, Kenneth S.; Dlott, Dana D.

2017-08-01

We investigated the shock initiation of energetic materials with a tabletop apparatus that uses km s-1 laser-driven flyer plates to initiate tiny explosive charges and obtains complete temperature histories with a high dynamic range. By comparing various microstructured formulations, including a pentaerythritol tetranitrate (PETN) based plastic explosive (PBX) denoted XTX-8003, we determined that micron-scale pores were needed to create high hot spot temperatures. In charges where micropores (i.e., micron-sized pores) were present, a hot spot temperature of 6000 K was observed; when the micropores were pre-compressed to nm scale, however, the hot spot temperature dropped to ˜4000 K. By comparing XTX-8003 with an analog that replaced PETN by nonvolatile silica, we showed that the high temperatures require gas in the pores, that the high temperatures were created by adiabatic gas compression, and that the temperatures observed can be controlled by the choice of ambient gases. The hot spots persist in shock-compressed PBXs even in vacuum because the initially empty pores became filled with gas created in-situ by shock-induced chemical decomposition.

Genetic and Structural Characterization of L11 Lipooligosaccharide from Neisseria meningitidis Serogroup A Strains

PubMed Central

Mistretta, Noëlle; Seguin, Delphine; Thiébaud, Jerôme; Vialle, Sandrine; Blanc, Frédéric; Brossaud, Marina; Talaga, Philippe; Norheim, Gunnstein; Moreau, Monique; Rokbi, Bachra

2010-01-01

The lipooligosaccharide (LOS) of immunotype L11 is unique within serogroup A meningococci. In order to resolve its molecular structure, we conducted LOS genotyping by PCR analysis of genes responsible for α-chain sugar addition (lgtA, -B, -C, -E, -H, and -F) and inner core substituents (lgtG, lpt-3, and lpt-6). For this study, we selected seven strains belonging to subgroup III, a major clonal complex responsible for meningococcal meningitis epidemics in Africa. In addition, we sequenced the homopolymeric tract regions of three phase-variable genes (lgtA, lgtG, and lot-3) to predict gene functionality. The fine structure of the L11 LOS of each strain was determined using composition and glycosyl linkage analyses, NMR, and mass spectrometry. The masses of the dephosphorylated oligosaccharides were consistent with an oligosaccharide composed of two hexoses, one N-acetyl-hexosamine, two heptoses, and one KDO, as proposed previously. The molar composition of LOS showed two glucose residues to be present, in agreement with lgtH sequence prediction. Despite phosphoethanolaminetransferase genes lpt-3 and lpt-6 being present in all seven Neisseria meningitidis strains, phosphoethanolamine (PEtn) was found at both O-3 and O-6 of HepII among the three ST-5 strains, whereas among the four ST-7 strains, only one PEtn was found and located at O-3 of the HepII. The L11 LOS was found to be O-acetylated, as was indicated by the presence of the lot-3 gene being in-frame in all of the seven N. meningitidis strains. To our knowledge, these studies represent the first full genetic and structural characterization of the L11 LOS of N. meningitidis. These investigations also suggest the presence of further regulatory mechanisms affecting LOS structure microheterogeneity in N. meningitidis related to PEtn decoration of the inner core. PMID:20421293

Integrated Data Collection Analysis (IDCA) Program - AN and Bullseye Smokeless Powder

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sandstrom, Mary M.; Brown, Geoffrey W.; Preston, Daniel N.

The Integrated Data Collection Analysis (IDCA) program is conducting a proficiency study for Small- Scale Safety and Thermal (SSST) testing of homemade explosives (HMEs). Described here are the results for impact, friction, electrostatic discharge, and differential scanning calorimetry analysis of ammonium nitrate (AN) mixed with Bullseye® smokeless powder (Gunpowder). The participants found the AN/Gunpowder to: 1) have a range of sensitivity to impact, comparable to or less than RDX, 2) be fairly insensitive to friction as measured by BAM and ABL, 3) have a range for ESD, from insensitive to more sensitive than PETN, and 4) have thermal sensitivity aboutmore » the same as PETN and Gunpowder. This effort, funded by the Department of Homeland Security (DHS), is putting the issues of safe handling of these materials in perspective with standard military explosives. The study is adding SSST testing results for a broad suite of different HMEs to the literature. Ultimately the study has the potential to suggest new guidelines and methods and possibly establish the SSST testing accuracies needed when developing safe handling practices for HMEs. Each participating testing laboratory uses identical test materials and preparation methods. Note, however, the test procedures differ among the laboratories. The testing performers involved are Lawrence Livermore National Laboratory (LLNL), Los Alamos National Laboratory (LANL), Indian Head Division, Naval Surface Warfare Center, (NSWC IHD), Sandia National Laboratories (SNL), and Air Force Research Laboratory (AFRL/RXQL). These tests are conducted as a proficiency study in order to establish some consistency in test protocols, procedures, and experiments and to compare results when these testing variables cannot be made consistent. Keywords: Small-scale safety testing, proficiency test, impact-, friction-, spark discharge-, thermal testing, round-robin test, safety testing protocols, HME, RDX, potassium perchlorate, potassium chlorate, sodium chlorate, sugar, dodecane, PETN, carbon, ammonium nitrate, Gunpowder, Bullseye® smokeless powder.« less

Integrated Data Collection Analysis (IDCA) program--KClO 4/Dodecane Mixture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sandstrom, Mary M.; Brown, Geoffrey W.; Preston, Daniel N.

The Integrated Data Collection Analysis (IDCA) program is conducting a proficiency study for Small- Scale Safety and Thermal (SSST) testing of homemade explosives (HMEs). Described here are the results for impact, friction, electrostatic discharge, and differential scanning calorimetry analysis of a mixture of KClO 4 and dodecane—KClO 4/dodecane mixture. This material was selected because of the challenge of performing SSST testing of a mixture of solid and liquid materials. The mixture was found to: 1) be less sensitive to impact than RDX, and PETN, 2) less sensitive to friction than RDX and PETN, and 3) less sensitive to spark thanmore » RDX and PETN. The thermal analysis showed little or no exothermic features suggesting that the dodecane volatilized at low temperatures. A prominent endothermic feature was observed and assigned to a phase transition of KClO 4. This effort, funded by the Department of Homeland Security (DHS), ultimately will put the issues of safe handling of these materials in perspective with standard military explosives. The study is adding SSST testing results for a broad suite of different HMEs to the literature. Ultimately the study has the potential to suggest new guidelines and methods and possibly establish the SSST testing accuracies needed to develop safe handling practices for HMEs. Each participating testing laboratory uses identical test materials and preparation methods wherever possible. Note, however, the test procedures differ among the laboratories. The results are compared among the laboratories and then compared to historical data from various sources. The testing performers involved for the KClO 4/dodecane mixture are Lawrence Livermore National Laboratory (LLNL), Los Alamos National Laboratory (LANL), Indian Head Division, Naval Surface Warfare Center, (NSWC IHD), and Air Force Research Laboratory (AFRL/RXQL). These tests are conducted as a proficiency study in order to establish some consistency in test protocols, procedures, and experiments and to understand how to compare results when these testing variables cannot be made consistent.« less

Impaired vasodilator response to organic nitrates in isolated basilar arteries

PubMed Central

Martens, Dorothee; Kojda, Georg

2001-01-01

The differential responsiveness of various sections and regions in the vascular system to the vasodilator activity of organic nitrates is important for the beneficial antiischaemic effects of these drugs. In this study we examined the vasodilator activity of organic nitrates in cerebral arteries, where vasodilation causes substantial nitrate induced headache. Isolated porcine basilar and coronary arteries were subjected to increasing concentrations of glyceryl trinitrate (GTN), isosorbide-5-nitrate (ISMN) and pentaerythritol tetranitrate (PETN). S-nitroso-N-acetyl-D,L-penicillamine (SNAP) and endothelium-dependent vasodilation was investigated for comparison purpose. The vasodilator potency (halfmaximal effective concentration in −logM) of GTN (4.33±0.1, n=8), ISMN (1.61±0.07, n=7) and PETN (>10 μM, n=7) in basilar arteries was more than 100 fold lower than that of GTN (6.52±0.06, n=12), ISMN (3.66±0.08, n=10) and PETN (6.3±0.13, n=8) observed in coronary arteries. In striking contrast, the vasodilator potency of SNAP (halfmaximal effective concentration in −logM) was almost similar in basilar (7.76±0.05, n=7) and coronary arteries (7.59±0.05, n=9). Likewise, no difference in endothelium dependent relaxation was observed. Denudation of the endothelium resulted in a small increase of the vasodilator potency (halfmaximal effective concentration in −logM) of GTN (4.84±0.09, n=7, P<0.03) in basilar arteries and similar results were obtained in the presence of the NO-synthase inhibitor Nω-nitro-L-arginine (4.59±0.05, n=9, P<0.03). These results suggest that cerebral conductance blood vessels such as porcine basilar arteries seems to have a reduced expression and/or activity of certain cellular enzymatic electron transport systems such as cytochrome P450 enzymes, which are necessary to bioconvert organic nitrates to NO. PMID:11156558

Organic Explosives and Related Compounds. Environmental and Health Considerations

DTIC Science & Technology

1989-03-01

compounds used as explosives and in propellant formulations. While a summiary of synthetic processes is included, emphasis is focused on behavior and...INTRODUCTION .......................................................... 3 SYNTHESIS/ PRODUCTION AND USE .......................................... 5...2 , NG PA DEGDN C(CH2 ON02)4 PETN Figure 1. Structures of Explosives and Related Compounds SYNTHESIS/ PRODUCTION AND USE Methods for the synthesis or

Direct Quantum Mechanical Simulations of Shocked Energetic Materials

DTIC Science & Technology

2008-12-01

dynamics (QMD) simulations of shocked pentaerythritol tetranitrate (PETN), a conventional high explosive , and the polymeric cubic gauche phase of...nitrogen (cg-N), proposed as an environmentally acceptable energetic alternative to conventional explosive formulations. These simulations, made...stored structural potential energy can be liberated quickly enough, it is possible that explosion can occur with energies several orders of magnitude

Flying-plate detonator using a high-density high explosive

DOEpatents

Stroud, John R.; Ornellas, Donald L.

1988-01-01

A flying-plate detonator containing a high-density high explosive such as benzotrifuroxan (BTF). The detonator involves the electrical explosion of a thin metal foil which punches out a flyer from a layer overlying the foil, and the flyer striking a high-density explosive pellet of BTF, which is more thermally stable than the conventional detonator using pentaerythritol tetranitrate (PETN).

Environmental Acceptable Medium Caliber Ammunition Percussion Primers

DTIC Science & Technology

2008-05-01

the nanoparticles extremely hydrophobic. The alternative treatment of the solution was the addition of ammonium dihydrogen phosphate (ADP) to serve as...Ultrafine Aluminum Nanoparticles," LA-UR-04-2921. 49 ACRONYM LIST ADP Ammonium Dihydrogen Phosphate Al Aluminum ARDEC Armament Research Development and...Nitrocellulose Nd:Yag Neodymium -doped yttrium aluminum garnet NSWC-IH Naval Surface Warfare Center- Indian Head PAD Propellant actuated device PETN

Simulation of Turbulent Combustion Fields of Shock-Dispersed Aluminum Using the AMR Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuhl, A L; Bell, J B; Beckner, V E

2006-11-02

We present a Model for simulating experiments of combustion in Shock-Dispersed-Fuel (SDF) explosions. The SDF charge consisted of a 0.5-g spherical PETN booster, surrounded by 1-g of fuel powder (flake Aluminum). Detonation of the booster charge creates a high-temperature, high-pressure source (PETN detonation products gases) that both disperses the fuel and heats it. Combustion ensues when the fuel mixes with air. The gas phase is governed by the gas-dynamic conservation laws, while the particle phase obeys the continuum mechanics laws for heterogeneous media. The two phases exchange mass, momentum and energy according to inter-phase interaction terms. The kinetics model usedmore » an empirical particle burn relation. The thermodynamic model considers the air, fuel and booster products to be of frozen composition, while the Al combustion products are assumed to be in equilibrium. The thermodynamic states were calculated by the Cheetah code; resulting state points were fit with analytic functions suitable for numerical simulations. Numerical simulations of combustion of an Aluminum SDF charge in a 6.4-liter chamber were performed. Computed pressure histories agree with measurements.« less

The Complete Plastome Sequence of an Antarctic Bryophyte Sanionia uncinata (Hedw.) Loeske

PubMed Central

Park, Mira; Park, Hyun; Lee, Hyoungseok; Lee, Byeong-ha

2018-01-01

Organellar genomes of bryophytes are poorly represented with chloroplast genomes of only four mosses, four liverworts and two hornworts having been sequenced and annotated. Moreover, while Antarctic vegetation is dominated by the bryophytes, there are few reports on the plastid genomes for the Antarctic bryophytes. Sanionia uncinata (Hedw.) Loeske is one of the most dominant moss species in the maritime Antarctic. It has been researched as an important marker for ecological studies and as an extremophile plant for studies on stress tolerance. Here, we report the complete plastome sequence of S. uncinata, which can be exploited in comparative studies to identify the lineage-specific divergence across different species. The complete plastome of S. uncinata is 124,374 bp in length with a typical quadripartite structure of 114 unique genes including 82 unique protein-coding genes, 37 tRNA genes and four rRNA genes. However, two genes encoding the α subunit of RNA polymerase (rpoA) and encoding the cytochrome b6/f complex subunit VIII (petN) were absent. We could identify nuclear genes homologous to those genes, which suggests that rpoA and petN might have been relocated from the chloroplast genome to the nuclear genome. PMID:29494552

Equation of State for Detonation Product Gases

NASA Astrophysics Data System (ADS)

Nagayama, Kunihito; Kubota, Shiro

2013-06-01

Based on the empirical linear relationship between detonation velocity and loading density, an approximate description for the Chapman-Jouguet state for detonation product gases of solid phase high explosives has been developed. Provided that the Grüneisen parameter is a function only of volume, systematic and closed system of equations for the Grüneisen parameter and CJ volume have been formulated. These equations were obtained by combining this approximation with the Jones-Stanyukovich-Manson relation together with JWL isentrope for detonation of crystal density PETN. A thermodynamic identity between the Grüneisen parameter and another non-dimensional material parameter introduced by Wu and Jing can be used to derive the enthalpy-pressure-volume equation of state for detonation gases. This Wu-Jing parameter is found to be the ratio of the Grüneisen parameter and the adiabatic index. Behavior of this parameter as a function of pressure was calculated and revealed that their change with pressure is very gradual. By using this equation of state, several isentropes down from the Chapman-Jouguet states reached by four different lower initial density PETN have been calculated and compared with available cylinder expansion tests.

Fate dynamics of environmentally exposed explosive traces.

PubMed

Kunz, Roderick R; Gregory, Kerin E; Aernecke, Matthew J; Clark, Michelle L; Ostrinskaya, Alla; Fountain, Augustus W

2012-04-12

The chemical and physical fates of trace amounts (<50 μg) of explosives containing 2,4,6-trinitrotoluene (TNT), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and pentaerythritol tetranitrate (PETN) were determined for the purpose of informing the capabilities of tactical trace explosive detection systems. From these measurements, it was found that the mass decreases and the chemical composition changes on a time scale of hours, with the loss mechanism due to a combination of sublimation and photodegradation. The rates for these processes were dependent on the explosive composition, as well as on both the ambient temperature and the size distribution of the explosive particulates. From these results, a persistence model was developed and applied to model the time dependence of both the mass and areal coverage of the fingerprints, resulting in a predictive capability for determining fingerprint fate. Chemical analysis confirmed that sublimation rates for TNT were depressed by UV (330-400 nm) exposure due to photochemically driven increases in the molecular weight, whereas the opposite was observed for RDX. No changes were observed for PETN upon exposure to UV radiation, and this was attributed to its low UV absorbance.

Quantifying the stability of trace explosives under different environmental conditions using electrospray ionization mass spectrometry.

PubMed

Sisco, Edward; Najarro, Marcela; Samarov, Daniel; Lawrence, Jeffrey

2017-04-01

This work investigates the stability of trace (tens of nanograms) deposits of six explosives: erythritol tetranitrate (ETN), pentaerythritol tetranitrate (PETN), cyclotrimethylenetrinitramine (RDX), cyclotetramethylenetetranitramine (HMX), 2,4,6-trinitrotoluene (TNT), and 2,4,6-trinitrophenylmethylnitramine (tetryl) to determine environmental stabilities and lifetimes of trace level materials. Explosives were inkjet printed directly onto substrates and exposed to one of seven environmental conditions (Laboratory, -4°C, 30°C, 47°C, 90% relative humidity, UV light, and ozone) up to 42 days. Throughout the study, samples were extracted and quantified using electrospray ionization mass spectrometry (ESI-MS) to determine the stability of the explosive as a function of time and environmental exposure. Statistical models were then fit to the data and used for pairwise comparisons of the environments. Stability was found to be exposure and compound dependent with minimal sample losses observed for HMX, RDX, and PETN while substantial and rapid losses were observed in all conditions except -4°C for ETN and TNT and in all conditions for tetryl. The results of this work highlight the potential fate of explosive traces when exposed to various environments. Published by Elsevier B.V.

Thermal safety characterization on PETN, PBX-9407, LX-10-2, LX-17-1 and detonator in the LLNL's P-ODTX system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hsu, P. C.; Strout, S.; Reynolds, J. G.

Incidents caused by fire and other thermal events can heat energetic materials that may lead to thermal explosion and result in structural damage and casualty. Thus, it is important to understand the response of energetic materials to thermal insults. The One-Dimensional-Time to Explosion (ODTX) system at the Lawrence Livermore National Laboratory (LLNL) has been used for decades to characterize thermal safety of energetic materials. In this study, an integration of a pressure monitoring element has been added into the ODTX system (P-ODTX) to perform thermal explosion (cook-off) experiments (thermal runaway) on PETN powder, PBX-9407, LX-10-2, LX-17-1, and detonator samples (cupmore » tests). The P-ODTX testing generates useful data (thermal explosion temperature, thermal explosion time, and gas pressures) to assist with the thermal safety assessment of relevant energetic materials and components. This report summarizes the results of P-ODTX experiments that were performed from May 2015 to July 2017. Recent upgrades to the data acquisition system allows for rapid pressure monitoring in microsecond intervals during thermal explosion. These pressure data are also included in the report.« less

Frictional properties of single crystals HMX, RDX and PETN explosives.

PubMed

Wu, Y Q; Huang, F L

2010-11-15

The frictional properties of single crystals of cyclotetramethylene tetranitramine (HMX), cyclotrimethylene trinitramine (RDX) and pentaerythritol tetranitrate (PETN) secondary explosives are examined using a sensitive friction machine. The explosive crystals used for the measurements are at least 3.5 mm wide. The friction coefficients between crystals of the same explosive (i.e., HMX on HMX, etc.), crystals of different explosives (i.e., HMX on RDX, etc.), and each explosive and a well-polished gauge steel surface are determined. The frictional surfaces are also studied under an environmental scanning electron microscope (ESEM) to analyze surface microstructural changes under increasing loading forces. The friction coefficients vary considerably with increasing normal loading forces and are particularly sensitive to slider shapes, crystal roughness and the mechanical properties of both the slider and the sample. With increasing loading forces, most friction experiments show surface damage, consisting of grooves, debris, and nano-particles, on both the slider and sample. In some cases, a strong evidence of a localized molten state is found in the central region of the friction track. Possible mechanisms that affect the friction coefficient are discussed based on microscopic observations. Copyright © 2010 Elsevier B.V. All rights reserved.

Quantifying the Stability of Trace Explosives under Different Environmental Conditions using Electrospray Ionization Mass Spectrometry

PubMed Central

Sisco, Edward; Najarro, Marcela; Samarov, Daniel; Lawrence, Jeffrey

2017-01-01

This work investigates the stability of trace (tens of nanograms) deposits of six explosives: erythritol tetranitrate (ETN), pentaerythritol tetranitrate (PETN), cyclotrimethylenetrinitramine (RDX), cyclotetramethylenetetranitramine (HMX), 2,4,6-trinitrotoluene (TNT), and 2,4,6-trinitrophenylmethylnitramine (tetryl) to determine environmental stabilities and lifetimes of trace level materials. Explosives were inkjet printed directly onto substrates and exposed to one of seven environmental conditions (Laboratory, −4 °C, 30 °C, 47 °C, 90 % relative humidity, UV light, and ozone) up to 42 days. Throughout the study, samples were extracted and quantified using electrospray ionization mass spectrometry (ESI-MS) to determine the stability of the explosive as a function of time and environmental exposure. Statistical models were then fit to the data and used for pairwise comparisons of the environments. Stability was found to be exposure and compound dependent with minimal sample losses observed for HMX, RDX, and PETN while substantial and rapid losses were observed in all conditions except −4 °C for ETN and TNT and in all conditions for tetryl. The results of this work highlight the potential fate of explosive traces when exposed to various environments. PMID:28153227

Analytical Method for Determining Tetrazene in Water.

DTIC Science & Technology

1987-12-01

8217-decanesulfonic acid sodium salt. The mobile phase pH was adjusted to 3 with glacial acetic acid. The modified mobile phase was optimal for separating of...modified with sodium tartrate, gave a well-defined reduction wave at the dropping mercury electrode. The height of the reduction wave was proportional to...anitmony trisulphide, nitrocellulose, PETN, powdered aluminum and calcium silicide . The primer samples were sequentially extracted, first with

Acoustic Identification of Filler Materials in Unexploded Ordnance

DTIC Science & Technology

2006-04-01

PBXN- 103 CH-6 PBXW- 108 Parrafin ( wax ) Baratol (76/24) Plaster TNT Octol (50/50) Comp B PETN Concrete Lo ng itu di na l V el oc ity (m /s ec...26 3.7.3 Identification of Wax fillers...plaster and wax from “other” items including explosives. A series of field tests are described that focus on acoustic measurements on both inert and live

Installation Restoration of Frankford Arsenal, Pennsylvania, Concept Plan

DTIC Science & Technology

1977-09-01

combined with 650 ml of tetrazine slurry. To this mix was added other components (e.g., antimony sulfide , powdered aluminum, PETN, barium nitrate and a...such materials as barium nitrate, magnesium and aluminum powders, potassium perchlorate, iron oxide, red phosphorus, strontium peroxide, strontium...soluble in acetone and nethyl acetate. Chemical Activity: Decomposed slowly by boiling 2.5% aqueous caustic;0 decomposed slowly by sodium sulfide

Spectral Characterization of RDX, ETN, PETN, TATP, HMTD, HMX, and C-4 in the Mid-Infrared Region

DTIC Science & Technology

2014-04-01

Samuels Joseph A. Domanico Joseph May Ronald W. Miles, Jr. Augustus W. Fountain III RESEARCH AND TECHNOLOGY DIRECTORATE April 2014 Approved for public ...position unless so designated by other authorizing documents. REPORT DOCUMENTATION PAGE Form Approved OMB No. 0704-0188 Public reporting...AVAILABILITY STATEMENT Approved for public release; distribution is unlimited. 13. SUPPLEMENTARY NOTES *Science Applications International Corporation

Large-Scale Reactive Atomistic Simulation of Shock-induced Initiation Processes in Energetic Materials

NASA Astrophysics Data System (ADS)

Thompson, Aidan

2013-06-01

Initiation in energetic materials is fundamentally dependent on the interaction between a host of complex chemical and mechanical processes, occurring on scales ranging from intramolecular vibrations through molecular crystal plasticity up to hydrodynamic phenomena at the mesoscale. A variety of methods (e.g. quantum electronic structure methods (QM), non-reactive classical molecular dynamics (MD), mesoscopic continuum mechanics) exist to study processes occurring on each of these scales in isolation, but cannot describe how these processes interact with each other. In contrast, the ReaxFF reactive force field, implemented in the LAMMPS parallel MD code, allows us to routinely perform multimillion-atom reactive MD simulations of shock-induced initiation in a variety of energetic materials. This is done either by explicitly driving a shock-wave through the structure (NEMD) or by imposing thermodynamic constraints on the collective dynamics of the simulation cell e.g. using the Multiscale Shock Technique (MSST). These MD simulations allow us to directly observe how energy is transferred from the shockwave into other processes, including intramolecular vibrational modes, plastic deformation of the crystal, and hydrodynamic jetting at interfaces. These processes in turn cause thermal excitation of chemical bonds leading to initial chemical reactions, and ultimately to exothermic formation of product species. Results will be presented on the application of this approach to several important energetic materials, including pentaerythritol tetranitrate (PETN) and ammonium nitrate/fuel oil (ANFO). In both cases, we validate the ReaxFF parameterizations against QM and experimental data. For PETN, we observe initiation occurring via different chemical pathways, depending on the shock direction. For PETN containing spherical voids, we observe enhanced sensitivity due to jetting, void collapse, and hotspot formation, with sensitivity increasing with void size. For ANFO, we examine the effect of reaction rates on shock direction, fuel oil fraction, and crystal/fuel oil/void microstructural arrangement. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Dept. of Energy's National Nuclear Security Admin. under contract DEAC0494AL85000.

Short-term administration of uridine increases brain membrane phospholipids precursors in healthy adults: a 31-phosphorus magnetic resonance spectroscopy study at 4T

PubMed Central

Agarwal, Nivedita; Sung, Young-Hoon; Jensen, J Eric; daCunha, Grace; Harper, David; Olson, David; Renshaw, Perry F

2010-01-01

Objectives Altered metabolism of membrane phospholipids has been implicated in bipolar disorder. In humans, uridine is an important precursor of cytidine diphosphate (CDP)-choline, which plays a critical role in phospholipid synthesis and is currently being evaluated as a potential treatment for bipolar depression. Methods A total of 17 healthy males (mean age ± SD: 32.73 ± 7.2 years; range: 21.8- 46.4 years) were enrolled in this study. Subjects underwent a 31-phosphorus magnetic resonance spectroscopy (31P-MRS) acquisition at baseline and then again after seven days of either 2 g of uridine or placebo administration. A two-dimensional chemical shift imaging 31P-MRS acquisition collected spectral data from a 4 × 4 cluster of voxels acquired in the axial plane encompassing the subcortical structures as well as frontaltemporal cortical gray and white matter. The slab thickness was 3 cm and the approximate total volume of brain sampled was 432 cm3. The spectra obtained were analyzed using a fully automated in-house fitting algorithm. A population-averaged generalized estimating equation was used to evaluate changes both in phosphomonoesters (PME) [phosphocholine (PCho) and phosphoethanolamine (PEtn)] and phosphodiesters (PDE) [glycerophosphocholine (GPCho) and glycerophosphethanolamine (GPEtn)]. Metabolite ratios were reported with respect to the total integrated 31P resonance area. Results The uridine group had significantly increased total PME and PEtn levels over the one-week period [6.32% and 7.17% for PME and PEtn, respectively (p < 0.001)]. Other metabolite levels such as PCho, PDE, GPEtn and GPCho showed no significant changes following either uridine or placebo (all p > 0.05). Conclusions This is the first study to report a direct effect of uridine on membrane phospholipid precursors in healthy adults using 31P-MRS. Sustained administration of uridine appears to increase PME in healthy subjects. Further investigation is required to clarify the effects of uridine in disorders with altered phospholipid metabolism such as bipolar disorder. PMID:21176029

A review of Explosives Used in Explosive Excavation Research Laboratory Projects Since 1969

DTIC Science & Technology

1974-12-01

Boron compounds Potassium dichramat« Antimony compounds Bismuth compounds P«riodat«s Litharge Guar gum (polysaccSarid«) Storch Acrylomid... gum , and gelled with a cross- linking agent. The i-arliest slurries used Government surplus TNT as a fuel-sensitizer, but the majority o...Nonexplosive TNT PETN RDX Rentalite Composition B Guanidine nitrate Smokeless powder Nitres*: ch Alky’amine nitrates Nit.omannite Aluminum Sugar

Role of Thermochemical Decomposition in Energetic Material Initiation Sensitivity and Explosive Performance

DTIC Science & Technology

2007-02-05

Electronic excitation has been suggested as one contributing mechanistic step in a multiprocess detonation model [18], and such electronic...and, (b) Dick, J. J., Orientation Dependence of the Shock Initiation Sensitivity of PETN: A Steric Hindrance Model , Workshop on Desensitization of...Explosives and Propellants, Rijswijk, The Netherlands, 11-13 Nov 1991. [15] Piermarini, G. J., Block, S., Miller , P. J., Effects of Pressure on

Benchtop Energetics Progress

DTIC Science & Technology

2011-07-01

sensitivity. We employ direct laser irradiation, and indirect laser-driven shock, techniques to initiate thin-film explosive samples contained in a...energetic events in a few minutes. 14. ABSTRACT A detonation wave passing through an organic explosive , such as pentaerythritol tetranitrate (PETN...C5H4N4O12), is remarkably efficient in converting the solid explosive into final thermodynamically-stable gaseous products (e.g. N2, CO2, H2O

Analysis of explosives using corona discharge ionization combined with ion mobility spectrometry-mass spectrometry.

PubMed

Lee, Jihyeon; Park, Sehwan; Cho, Soo Gyeong; Goh, Eun Mee; Lee, Sungman; Koh, Sung-Suk; Kim, Jeongkwon

2014-03-01

Corona discharge ionization combined with ion mobility spectrometry-mass spectrometry (IMS-MS) was utilized to investigate five common explosives: cyclonite (RDX), trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), cyclotetramethylenetetranitramine (HMX), and 2,4-dinitrotoluene (DNT). The MS scan and the selected ion IMS analyses confirmed the identities of the existing ion species and their drift times. The ions observed were RDX·NO3(-), TNT(-), PETN·NO3(-), HMX·NO3(-), and DNT(-), with average drift times of 6.93 ms, 10.20 ms, 9.15 ms, 12.24 ms, 11.30 ms, and 8.89 ms, respectively. The reduced ion mobility values, determined from a standard curve calculated by linear regression of (normalized drift times)(-1) versus literature K0 values, were 2.09, 1.38, 1.55, 1.15, 1.25, and 1.60 cm(2) V(-1) s(-1), respectively. The detection limits were found to be 0.1 ng for RDX, 10 ng for TNT, 0.5 ng for PETN, 5.0 ng for HMX, and 10 ng for DNT. Simplified chromatograms were observed when nitrogen, as opposed to air, was used as the drift gas, but the detection limits were approximately 10 times worse (i.e., less sensitivity of detection). © 2013 Elsevier B.V. All rights reserved.

Atomic-Scale Theoretical Studies of Fundamental Properties and Processes in CHNO Plastic-Bonded Explosive Constituent Materials under Static and Dynamic Compression

NASA Astrophysics Data System (ADS)

Sewell, Thomas

2013-06-01

The results of recent theoretical atomic-scale studies of CHNO plastic-bonded explosive constituent materials will be presented, emphasizing the effects of static and dynamic compression on structure, vibrational spectroscopy, energy redistribution, and dynamic deformation processes. Among the chemical compounds to be discussed are pentaerythritol tetranitrate (PETN), hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX), nitromethane, and hydroxyl-terminated polybutadiene (HTPB). Specific topics to be discussed include pressure-dependent terahertz IR absorption spectra in crystalline PETN and RDX, microscopic material flow characteristics and energy localization during and after pore collapse in shocked (100)-oriented RDX, establishment of local thermodynamic temperature and the approach to thermal equilibrium in shocked (100)-oriented nitromethane, and structural changes and relaxation phenomena that occur in shocked amorphous cis-HTPB. In the case of shocked HTPB, comparisons will be made between results obtained using fully-atomic and coarse-grained (united atom) molecular dynamics force field models. Rather than attempting to discuss any given topic in extended detail, 3-4 vignettes will be presented that highlight outstanding scientific questions and the predictive methods and tools we are developing to answer them. The U.S. Defense Threat Reduction Agency and Office of Naval Research supported this research.

Quantum Mechanical Predictions Of Energetic Materials: When Good Theories Go Bad

DTIC Science & Technology

2008-12-01

pressures. The systems studied were nitromethane, 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane ( HMX ), cyclotrimethylenetrinitramine ( RDX ...degrees of compression. The systems are RDX , HMX , CL-20, nitromethane, PETN, and TATB. The GGA DFT Perdew-Burke-Ernzerhof (PBE) [Perdew et al., 1996...nitromethane, HMX , RDX and CL-20). At higher degrees of compression, planewave kinetic energy cut- offs (Ecut) were restricted to either 396 eV and/or

Ultraviolet Resonance Raman Enhancements in the Detection of Explosives

DTIC Science & Technology

2009-06-01

nitramines (e.g., RDX , HMX ) and aromatic compounds (e.g., DNT, TATB, TNT). 1. Types of Explosives and Chemical Composition Due to stability...resonance Raman spectra of TNT, RDX , HMX , and PETN using 40 UV wavelengths from 210 to 280 nm using a 90 collection geometry [32]. This study includes...Raman can result in a dramatic increase in the Raman scattering efficiency of select band(s) associated with the electronic transition . Other than

Characterisation of 2,4-Dinitroanisole: An Ingredient for Use in Low Sensitivity Melt Cast Formulations

DTIC Science & Technology

2006-08-01

PETN/TNT 50/50 PMMA Polymethyl methacrylate RDX Cyclotrimethylenetrinitramine RS-RDX Reduced Sensitivity RDX SEM Scanning electron... toxicological data was available on DNAN. It had been proposed that due to the increased solubility of DNAN over TNT in aqueous solution at biologically...While the toxicological study [18], concluded that the vapour pressure of DNAN was not sufficient to cause concerns over inhalation of DNAN during

New Outlook on the High-Pressure Behavior of Pentaerythritol Tetranitrate

DTIC Science & Technology

2007-09-01

energetic materials, such as Octahydro-1, 3, 5, 7-tetranitro- 1, 3, 5, 7-tetrazocine ( HMX ) and RDX , and this phenomenon is most likely caused by...H.; Smith, L. C. Studies on the Polymorphs of HMX . Los Alamos Technical Report No. LAMS-2652, 1962. 2. Halleck, P. M.; Wackerle, J. Dynamic...429, 827. 10. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. Theoretical Studies of the Hydrostatic Compression of RDX , HMX , HNIW, and PETN Crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martz, Joseph Christopher; Spearing, Dane Robert; Labouriau, Andrea

Microclad is a composite material consisting of a thin copper coating applied on a single side over a Kapton substrate. Kapton is the commercial designator for polyimide supplied by DuPont. Microclad is a key material in detonator manufacture and function. Detonators which utilize Microclad function when a large current applied through a thin bridge etched into the copper produces a plasma, accelerating a Kapton flyer into an explosive (PETN) pellet. The geometry and properties of the Microclad are a critical element of this process.

A Computational Examination of Detonation Physics and Blast Chemistry

DTIC Science & Technology

2011-08-01

State 5 3 Detonation and Shock Hugoniots for TNT using the JWL Equation of State 6 4 Detonation and Shock Hugoniots for HMX using the JWL ...Equation of State 6 5 Detonation and Shock Hugoniots for Composition C-4 using the JWL Equation of State 7 6 Detonation and Shock...Hugoniots for PBX-9502 using the JWL Equation of State 7 7 Detonation and Shock Hugoniots for PETN using the JWL Equation of State 8 8

A Computational Examination of Detonation Physics and Blast Chemistry

DTIC Science & Technology

2011-08-01

Equation of State 5 3 Detonation and Shock Hugoniots for TNT using the JWL Equation of State 6 4 Detonation and Shock Hugoniots for HMX using the... JWL Equation of State 6 5 Detonation and Shock Hugoniots for Composition C-4 using the JWL Equation of State 7 6 Detonation and...Shock Hugoniots for PBX-9502 using the JWL Equation of State 7 7 Detonation and Shock Hugoniots for PETN using the JWL Equation of State 8

Analysis of nitrogen-based explosives with desorption atmospheric pressure photoionization mass spectrometry.

PubMed

Kauppila, T J; Flink, A; Pukkila, J; Ketola, R A

2016-02-28

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. DAPPI and desorption electrospray ionization (DESI) were compared in the direct analysis of trinitrotoluene (TNT), trinitrophenol (picric acid), octogen (HMX), cyclonite (RDX), pentaerythritol tetranitrate (PETN), and nitroglycerin (NG). The effect of different additives in DAPPI dopant and in DESI spray solvent on the ionization efficiency was tested, as well as the suitability of DAPPI to detect explosives from a variety of surfaces. The analytes showed ions only in negative ion mode. With negative DAPPI, TNT and picric acid formed deprotonated molecules with all dopant systems, while RDX, HMX, PETN and NG were ionized by adduct formation. The formation of adducts was enhanced by addition of chloroform, formic acid, acetic acid or nitric acid to the DAPPI dopant. DAPPI was more sensitive than DESI for TNT, while DESI was more sensitive for HMX and picric acid. DAPPI could become an important method for the direct analysis of nitroaromatics from a variety of surfaces. For compounds that are thermally labile, or that have very low vapor pressure, however, DESI is better suited. Copyright © 2016 John Wiley & Sons, Ltd.

Low-pressure barrier discharge ion source using air as a carrier gas and its application to the analysis of drugs and explosives.

PubMed

Usmanov, Dilshadbek T; Yu, Zhan; Chen, Lee Chuin; Hiraoka, Kenzo; Yamabe, Shinichi

2016-02-01

In this work, a low-pressure air dielectric-barrier discharge (DBD) ion source using a capillary with the inner diameter of 0.115 and 12 mm long applicable to miniaturized mass spectrometers was developed. The analytes, trinitrotoluene (TNT), 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), 1,3,5,7-tetranitroperhydro-1,3,5,7-tetrazocine (HMX), pentaerythritol tetranitrate (PETN), nitroglycerine (NG), hexamethylene triperoxide diamine (HMTD), caffeine, cocaine and morphine, introduced through the capillary, were ionized by a low-pressure air DBD. The ion source pressures were changed by using various sizes of the ion sampling orifice. The signal intensities of those analytes showed marked pressure dependence. TNT was detected with higher sensitivity at lower pressure but vice versa for other analytes. For all analytes, a marked signal enhancement was observed when a grounded cylindrical mesh electrode was installed in the DBD ion source. Among nine analytes, RDX, HMX, NG and PETN could be detected as cluster ions [analyte + NO3 ](-) even at low pressure and high temperature up to 180 °C. The detection indicates that these cluster ions are stable enough to survive under present experimental conditions. The unexpectedly high stabilities of these cluster ions were verified by density functional theory calculation. Copyright © 2016 John Wiley & Sons, Ltd.

Non-hemodynamic effects of organic nitrates and the distinctive characteristics of pentaerithrityl tetranitrate.

PubMed

Gori, Tommaso; Daiber, Andreas

2009-01-01

Organic nitrates are among the oldest and yet most commonly employed drugs in the long-term therapy of coronary artery disease and congestive heart failure. While they have long been used in clinical practice, our understanding of their mechanism of action and side effects remains incomplete. For instance, recent findings provide evidence of previously unanticipated, non-hemodynamic properties that include potentially beneficial mechanisms (such as the induction of a protective phenotype that mimics ischemic preconditioning), but also toxic effects (such as endothelial and autonomic dysfunction, rebound angina, tolerance). To date, the most commonly employed organic nitrates are isosorbide mononitrate, isosorbide dinitrate, and nitroglycerin (glyceryl trinitrate). Another organic nitrate, pentaerithrityl tetranitrate (PETN), has long been employed in eastern European countries and is currently being reintroduced in Western countries. In light of their wide use, and of the (re)introduction of PETN in Western markets, the present review focuses on the novel effects of organic nitrates, describing their potential clinical implications and discussing differences among different compounds. We believe that these recent findings have important clinical implications. Since the side effects of organic nitrates such as nitroglycerin and isosorbides appear to be mediated by reactive oxygen species, care should be taken that drugs with antioxidant properties are co-administered. On the other hand, efforts should be made to clinically exploit the preconditioning effects of these drugs.

Wavelength-Dependence on the Initiation of Iron-Based Photoactive Explosives

NASA Astrophysics Data System (ADS)

Brown, Kathryn; Myers, Thomas; Clarke, Steven

2017-06-01

Photoactive explosives show promise to be relatively insensitive to impact and friction compared to PETN and other detonator materials, but can be more easily initiated with laser light. Metal-ligand charge transfer (MLCT) complexes have been shown to have tunable explosive properties and absorption profiles, making them strong candidates for laser detonator material. Here, we discuss the synthesis and characterization of several iron-based MLCT complexes, as well as results from recent experiments on their sensitivity to initiation from different wavelengths of laser light.

Detection of Threat Materials Using Terahertz Waveguides and Long Pathlength Terahertz Spectroscopy

DTIC Science & Technology

2015-05-01

intramolecular modes. Therefore a complex spectrum is anticipated. In the range between 0.2 THz and 3.0 THz there have been several free space THz...narrowing. A more complex underlying spectrum is only suggested, but not resolved. A PETN layer was formed on an Au-coated PPWG surface by drop casting...structure of the analyte, or complex formation where metal ions incorporate into the lattice of the analyte. In each of these cases the resulting THz

Detonation Reaction Zones in Condensed Explosives

NASA Astrophysics Data System (ADS)

Tarver, Craig M.

2006-07-01

Experimental measurements using nanosecond time resolved embedded gauges and laser interferometric techniques, combined with Non-Equilibrium Zeldovich - von Neumann - Doling (NEZND) theory and Ignition and Growth reactive flow hydrodynamic modeling, have revealed the average pressure/particle velocity states attained in reaction zones of self-sustaining detonation waves in several solid and liquid explosives. The time durations of these reaction zone processes are discussed for explosives based on pentaerythritol tetranitrate (PETN), nitromethane, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), triaminitrinitrobenzene(TATB) and trinitrotoluene (TNT).

Insensitive fuze train for high explosives

DOEpatents

Cutting, Jack L.; Lee, Ronald S.; Von Holle, William G.

1994-01-01

A generic insensitive fuze train to initiate insensitive high explosives, such as PBXW-124. The insensitive fuze train uses a slapper foil to initiate sub-gram quantities of an explosive, such as HNS-IV or PETN. This small amount of explosive drives a larger metal slapper onto a booster charge of an insensitive explosive, such as UF-TATB. The booster charge initiates a larger charge of an explosive, such as LX-17, which in turn, initiates the insensitive high explosive, such as PBXW-124.

Correlating cookoff violence with pre-ignition damage.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wente, William Baker; Hobbs, Michael L.; Kaneshige, Michael Jiro

Predicting the response of energetic materials during accidents, such as fire, is important for high consequence safety analysis. We hypothesize that responses of ener-getic materials before and after ignition depend on factors that cause thermal and chemi-cal damage. We have previously correlated violence from PETN to the extent of decom-position at ignition, determined as the time when the maximum Damkoehler number ex-ceeds a threshold value. We seek to understand if our method of violence correlation ap-plies universally to other explosive starting with RDX.

Insensitive fuze train for high explosives

DOEpatents

Cutting, J.L.; Lee, R.S.; Von Holle, W.G.

1994-01-04

A generic insensitive fuze train to initiate insensitive high explosives, such as PBXW-124 is described. The insensitive fuze train uses a slapper foil to initiate sub-gram quantities of an explosive, such as HNS-IV or PETN. This small amount of explosive drives a larger metal slapper onto a booster charge of an insensitive explosive, such as UF-TATB. The booster charge initiates a larger charge of an explosive, such as LX-17, which in turn, initiates the insensitive high explosive, such as PBXW-124. 3 figures.

Laser-Based Remote Sensing of Explosives by a Differential Absorption and Scattering Method

NASA Astrophysics Data System (ADS)

Ayrapetyan, V. S.

2018-01-01

A multifunctional IR parametric laser system is developed and tested for remote detection and identification of atmospheric gases, including explosive and chemically aggressive substances. Calculations and experimental studies of remote determination of the spectroscopic parameters of the best known explosive substances TNT, RDX, and PETN are carried out. The feasibility of high sensitivity detection ( 1 ppm) of these substances with the aid of a multifunctional IR parametric light source by differential absorption and scattering is demonstrated.

Low-mass ions observed in plasma desorption mass spectrometry of high explosives

PubMed

Hakansson; Coorey; Zubarev; Talrose; Hakansson

2000-03-01

The low-mass ions observed in both positive and negative plasma desorption mass spectrometry (PDMS) of the high explosives HMX, RDX, CL-20, NC, PETN and TNT are reported. Possible identities of the most abundant ions are suggested and their presence or absence in the different spectra is related to the properties of the explosives as matrices in PDMS. The detection of abundant NO+ and NO2- ions for HMX, RDX and CL-20, which are efficient matrices, indicates that explosive decomposition takes place in PDMS of these three substances and that a contribution from the corresponding chemical energy release is possible. The observation of abundant C2H4N+ and CH2N+ ions, which have high protonation properties, might also explain the higher protein charge states observed with these matrices. Also, the observation of NO2-, possibly formed by electron scavenging which increases the survival probability of positively charged protein molecular ions, completes the pattern. TNT does not give any of these ions and it is thereby possible to explain why it does not work as a PDMS matrix. For NC and PETN, decomposition does not seem to be as pronounced as for HMX, RDX and CL-20, and also no particularly abundant ions with high protonation properties are observed. The fact that NC works well as a matrix might be related to other properties of this compound, such as its high adsorption ability.

Proximal Detection of Traces of Energetic Materials with an Eye-Safe UV Raman Prototype Developed for Civil Applications

PubMed Central

Chirico, Roberto; Almaviva, Salvatore; Colao, Francesco; Fiorani, Luca; Nuvoli, Marcello; Schweikert, Wenka; Schnürer, Frank; Cassioli, Luigi; Grossi, Silvana; Murra, Daniele; Menicucci, Ivano; Angelini, Federico; Palucci, Antonio

2015-01-01

A new Raman-based apparatus for proximal detection of energetic materials on people, was developed and tested for the first time. All the optical and optoelectronics components of the apparatus, as well as their optical matching, were carefully chosen and designed to respect international eye-safety regulations. In this way, the apparatus is suitable for civil applications on people in public areas such as airports and metro or railway stations. The acquisition software performs the data analysis in real-time to provide a fast response to the operator. Moreover, it allows for deployment of the apparatus either as a stand alone device or as part of a more sophisticated warning system architecture made up of several sensors. Using polyamide as substrate, the apparatus was able to detect surface densities of ammonium nitrate (AN), 2-methyl-1,3,5-trinitrobenzene (TNT), 3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate (PETN) and urea nitrate (UN) in the range of 100–1000 μg/cm2 at a distance of 6.4 m using each time a single laser pulse of 3 mJ/cm2. The limit of detection calculated for AN is 289 μg/cm2. AN and UN provided the highest percentages of true positives (>82% for surface densities of 100–400 μg/cm2 and fingerprints) followed by TNT and PETN (17%–70% for surface densities of 400–1000 μg/cm2 and fingerprints). PMID:26703613

Fabrication of a self-assembled and flexible SERS nanosensor for explosive detection at parts-per-quadrillion levels from fingerprints.

PubMed

Liyanage, Thakshila; Rael, Ashur; Shaffer, Sidney; Zaidi, Shozaf; Goodpaster, John V; Sardar, Rajesh

2018-04-30

Apart from high sensitivity and selectivity of surface-enhanced Raman scattering (SERS)-based trace explosive detection, efficient sampling of explosive residue from real world surfaces is very important for homeland security applications. Herein, we demonstrate an entirely new SERS nanosensor fabrication approach. The SERS nanosensor was prepared by self-assembling chemically synthesized gold triangular nanoprisms (Au TNPs), which we show display strong electromagnetic field enhancements at the sharp tips and edges, onto a pressure-sensitive flexible adhesive film. Our SERS nanosensor provides excellent SERS activity (enhancement factor = ∼6.0 × 106) and limit of detection (as low as 56 parts-per-quadrillions) with high selectivity by chemometric analyses among three commonly military high explosives (TNT, RDX, and PETN). Furthermore, the SERS nanosensors present excellent reproducibility (<4.0% relative standard deviation at 1.0 μM concentration) and unprecedentedly high stability with a "shelf life" of at least 5 months. Finally, TNT and PETN were analyzed and quantified by transferring solid explosive residues from fingerprints left on solid surfaces to the SERS nanosensor. Taken together, the demonstrated sensitivity, selectivity, and reliability of the measurements as well as with the excellent shelf life of our SERS nanosensors obviate the need for complicated sample processing steps required for other analytical techniques, and thus these nanosensors have tremendous potential not only in the field of measurement science but also for homeland security applications to combat acts of terror and military threats.

Sandia National Laboratories Small-Scale Sensitivity Testing (SSST) Report: Calcium Nitrate Mixtures with Various Fuels.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phillips, Jason Joe

Based upon the presented sensitivity data for the examined calcium nitrate mixtures using sugar and sawdust, contact handling/mixing of these materials does not present hazards greater than those occurring during handling of dry PETN powder. The aluminized calcium nitrate mixtures present a known ESD fire hazard due to the fine aluminum powder fuel. These mixtures may yet present an ESD explosion hazard, though this has not been investigated at this time. The detonability of these mixtures will be investigated during Phase III testing.

CHNO Energetic Polymer Specific Heat Prediction From The Proposed Nominal/Generic (N/G) CP Concept

DTIC Science & Technology

2007-02-01

HMX can exist in different solid polymorphic forms. At a certain temperature, TT, one form may change to another form if the heat energy of...more than 100 °K for TNT, HNS and HMX and over 200 °K for TETRYL, PETN, and RDX ). So based on the above remarks and similar remarks in References...are very close to (or equal to) the RDX CP values and TNT CP values near absolute zero. In Reference 7, two examples (TNT and HMX ) were selected for

Surface Enhanced Raman Scattering (SERS) Detection of Ammonium Nitrate (AN) Samples Fabricated Using Drop-on-Demand Inkjet Technology on Commercial and Fabricated SERS Substrates

DTIC Science & Technology

2013-04-01

III. Characterization of Polymorphic States in Energetic Samples of 1,3,5-Trinitro-1,3,5- Triazine ( RDX ) Fabricated Using Drop-on-Demand Inkjet...Asher, S. A. Deep-Ultraviolet Resonance Raman Excitation Profiles of NH4NO3, PETN, TNT, HMX , and RDX . Appl. Spec. 2012, 66 (9), 1013–1021. 19. Izake...L. A. The IV-III Polymorphic Phase- transition in Smmonium Nitrate – A Unique Example of Solvent Mediation. J. Phys. D. Apply. Phys. 1991, 24 (2

Recent Developments in the Field of Energetic Ionic Liquids

DTIC Science & Technology

2014-10-07

tetranitroaniline RDX 14,18,19,21 1,3,5-trinitro-1,3,5- triazacyclohexane PETN 14,15,21 [3-nitrooxy-2,2-bis(nitro oxymethyl) propyl ] nitrate CL20 21-25...was then proved to play a vital role since the chloride precursor (2a) was also found to be hypergolic. Therefore, the 45 anion is not solely... Synthesis , 1977, 1, 1. 91 C. D. Hurd, L. F. Audrieth and L. A. Nalefski, Inorganic Syntheses, ed. H. S. Booth, McGraw-Hill Book Company Inc., New York

International Symposium on Analysis and Detection of Explosives (4th) Held in Jerusalem, Israel on September 7 - 10, 1992. Programs and Abstracts

DTIC Science & Technology

1992-09-01

chromatography. * DI EXPLOSIVE ANALYSIS USING CAPILLARY ELECTROPHORESIS Bruce R . McCord., Forensic Science Research Unit, FBI Academy, Quantico, VA...gel and emulsion explosives E. Bender, R . Strobel, and C.R. Midkiff. Ir, Bureau of ATF, Rockville, MD, USA 11.05 D3 The analysis of the explosives of...organic substrates . . - r __ A.D. Wright, K.R. Jennings and R . Peters, University of Warwick, Coventry, U.K. 16:40 F2 GC/MS analysis of PETN and NG

Conservation and Accessibility of an Inner Core Lipopolysaccharide Epitope of Neisseria meningitidis

PubMed Central

Plested, Joyce S.; Makepeace, Katherine; Jennings, Michael P.; Gidney, Margaret Anne J.; Lacelle, Suzanne; Brisson, J.-R.; Cox, Andrew D.; Martin, Adele; Bird, A. Graham; Tang, Christoph M.; Mackinnon, Fiona M.; Richards, James C.; Moxon, E. Richard

1999-01-01

We investigated the conservation and antibody accessibility of inner core epitopes of Neisseria meningitidis lipopolysaccharide (LPS) because of their potential as vaccine candidates. An immunoglobulin G3 murine monoclonal antibody (MAb), designated MAb B5, was obtained by immunizing mice with a galE mutant of N. meningitidis H44/76 (B.15.P1.7,16 immunotype L3). We have shown that MAb B5 can bind to the core LPS of wild-type encapsulated MC58 (B.15.P1.7,16 immunotype L3) organisms in vitro and ex vivo. An inner core structure recognized by MAb B5 is conserved and accessible in 26 of 34 (76%) of group B and 78 of 112 (70%) of groups A, C, W, X, Y, and Z strains. N. meningitidis strains which possess this epitope are immunotypes in which phosphoethanolamine (PEtn) is linked to the 3-position of the β-chain heptose (HepII) of the inner core. In contrast, N. meningitidis strains lacking reactivity with MAb B5 have an alternative core structure in which PEtn is linked to an exocyclic position (i.e., position 6 or 7) of HepII (immunotypes L2, L4, and L6) or is absent (immunotype L5). We conclude that MAb B5 defines one or more of the major inner core glycoforms of N. meningitidis LPS. These findings support the possibility that immunogens capable of eliciting functional antibodies specific to inner core structures could be the basis of a vaccine against invasive infections caused by N. meningitidis. PMID:10496924

Standoff laser-induced thermal emission of explosives

NASA Astrophysics Data System (ADS)

Galán-Freyle, Nataly Y.; Pacheco-Londoño, Leonardo C.; Figueroa-Navedo, Amanda; Hernandez-Rivera, Samuel P.

2013-05-01

A laser mediated methodology for remote thermal excitation of analytes followed by standoff IR detection is proposed. The goal of this study was to determine the feasibility of using laser induced thermal emission (LITE) from vibrationally excited explosives residues deposited on surfaces to detect explosives remotely. Telescope based FT-IR spectral measurements were carried out to examine substrates containing trace amounts of threat compounds used in explosive devices. The highly energetic materials (HEM) used were PETN, TATP, RDX, TNT, DNT and ammonium nitrate with concentrations from 5 to 200 μg/cm2. Target substrates of various thicknesses were remotely heated using a high power CO2 laser, and their mid-infrared (MIR) thermally stimulated emission spectra were recorded. The telescope was configured from reflective optical elements in order to minimize emission losses in the MIR frequencies and to provide optimum overall performance. Spectral replicas were acquired at a distance of 4 m with an FT-IR interferometer at 4 cm- 1 resolution and 10 scans. Laser power was varied from 4-36 W at radiation exposure times of 10, 20, 30 and 60 s. CO2 laser powers were adjusted to improve the detection and identification of the HEM samples. The advantages of increasing the thermal emission were easily observed in the results. Signal intensities were proportional to the thickness of the coated surface (a function of the surface concentration), as well as the laser power and laser exposure time. For samples of RDX and PETN, varying the power and time of induction of the laser, the calculated low limit of detections were 2 and 1 μg/cm2, respectively.

Synthesis of a new energetic nitrate ester

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chavez, David E

2008-01-01

Nitrate esters have been known as useful energetic materials since the discovery of nitroglycerin by Ascanio Sobrero in 1846. The development of methods to increase the safety and utility of nitroglycerin by Alfred Nobel led to the revolutionary improvement in the utility of nitroglycerin in explosive applications in the form of dynamite. Since then, many nitrate esters have been prepared and incorporated into military applications such as double-based propellants, detonators and as energetic plasticizers. Nitrate esters have also been shown to have vasodilatory effects in humans and thus have been studied and used for treatments of ailments such as angina.more » The mechanism of the biological response towards nitrate esters has been elucidated recently. Interestingly, many of the nitrate esters used for military purposes are liquids (ethylene glycol dinitrate, propylene glycol dinitrate, etc). Pentaerythritol tetranitrate (PETN) is one of the only solid nitrate esters, besides nitrocellulose, that is used in any application. Unfortunately, PETN melting point is above 100 {sup o}C, and thus must be pressed as a solid for detonator applications. A more practical material would be a melt-castable explosive, for potential simplification of manufacturing processes. Herein we describe the synthesis of a new energetic nitrate ester (1) that is a solid at ambient temperatures, has a melting point of 85-86 {sup o}C and has the highest density of any known nitrate ester composed only of carbon, hydrogen, nitrogen and oxygen. We also describe the chemical, thermal and sensitivity properties of 1 as well as some preliminary explosive performance data.« less

Experimental and TD-DFT study of optical absorption of six explosive molecules: RDX, HMX, PETN, TNT, TATP, and HMTD.

PubMed

Cooper, Jason K; Grant, Christian D; Zhang, Jin Z

2013-07-25

Time dependent density function theory (TD-DFT) has been utilized to calculate the excitation energies and oscillator strengths of six common explosives: RDX (1,3,5-trinitroperhydro-1,3,5-triazine), β-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine), TATP (triacetone triperoxide), HMTD (hexamethylene triperoxide diamine), TNT (2,4,6-trinitrotoluene), and PETN (pentaerythritol tetranitrate). The results were compared to experimental UV-vis absorption spectra collected in acetonitrile. Four computational methods were tested including: B3LYP, CAM-B3LYP, ωB97XD, and PBE0. PBE0 outperforms the other methods tested. Basis set effects on the electronic energies and oscillator strengths were evaluated with 6-31G(d), 6-31+G(d), 6-31+G(d,p), and 6-311+G(d,p). The minimal basis set required was 6-31+G(d); however, additional calculations were performed with 6-311+G(d,p). For each molecule studied, the natural transition orbitals (NTOs) were reported for the most prominent singlet excitations. The TD-DFT results have been combined with the IPv calculated by CBS-QB3 to construct energy level diagrams for the six compounds. The results suggest optimization approaches for fluorescence based detection methods for these explosives by guiding materials selections for optimal band alignment between fluorescent probe and explosive analyte. Also, the role of the TNT Meisenheimer complex formation and the resulting electronic structure thereof on of the quenching mechanism of II-VI semiconductors is discussed.

Comparing CTH Simulations and Experiments on Explosively Loaded Rings

NASA Astrophysics Data System (ADS)

Braithwaite, C. H.; Aydelotte, B.; Thadhani, N. N.; Williamson, D. M.

2011-06-01

A series of experiments were conducted on explosively loaded rings for the purpose of studying fragmentation. In addition to the collection of fragments for analysis, the radial velocity of the expanding ring was measured with PDV and the arrangement was imaged using a high speed camera. Both the ring material and the material used as the explosive container were altered and the results compared with simulations performed in CTH. Good agreement was found between the simulations and the experiments. The maximum radial velocity attained was approximately 450 m/s, which was achieved through loading with a 5g PETN based charge.

Environmental Fate and Ecological Impact of Emerging Energetic Chemicals (ADN, DNAN and its Amino-Derivatives, PETN, NTO, NQ, FOX-7, and FOX-12) and an Insensitive Formulation

DTIC Science & Technology

2014-07-01

the two soils [12,32]. Chemical analyses of test soil (Fig. 4A) and earthworm tissue (Fig. 4B) showed that addition of earthworms to soil aided in...the soil DNAN concentration (30 mg/kg, measured prior to addition of earthworms to test soils). 3.0 ECOTOXICOLOGY OF NTO, NQ, FOX-7, AND FOX-12... addition , Sarlauska et al. [40] examined the toxicity of NTO by looking at selected enzymes isolated from pig, or a virus-transformed lamb kidney

Imaging indicator for ESD safety testing.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whinnery, LeRoy L.,; Nissen, April; Keifer, Patrick N.

2013-05-01

This report describes the development of a new detection method for electrostatic discharge (ESD) testing of explosives, using a single-lens reflex (SLR) digital camera and a 200-mm macro lens. This method has demonstrated several distinct advantages to other current ESD detection methods, including the creation of a permanent record, an enlarged image for real-time viewing as well as extended periods of review, and ability to combine with most other Go/No-Go sensors. This report includes details of the method, including camera settings and position, and results with wellcharacterized explosives PETN and RDX, and two ESD-sensitive aluminum powders.

Organic Nitrate Therapy, Nitrate Tolerance, and Nitrate-Induced Endothelial Dysfunction: Emphasis on Redox Biology and Oxidative Stress.

PubMed

Daiber, Andreas; Münzel, Thomas

2015-10-10

Organic nitrates, such as nitroglycerin (GTN), isosorbide-5-mononitrate and isosorbide dinitrate, and pentaerithrityl tetranitrate (PETN), when given acutely, have potent vasodilator effects improving symptoms in patients with acute and chronic congestive heart failure, stable coronary artery disease, acute coronary syndromes, or arterial hypertension. The mechanisms underlying vasodilation include the release of •NO or a related compound in response to intracellular bioactivation (for GTN, the mitochondrial aldehyde dehydrogenase [ALDH-2]) and activation of the enzyme, soluble guanylyl cyclase. Increasing cyclic guanosine-3',-5'-monophosphate (cGMP) levels lead to an activation of the cGMP-dependent kinase I, thereby causing the relaxation of the vascular smooth muscle by decreasing intracellular calcium concentrations. The hemodynamic and anti-ischemic effects of organic nitrates are rapidly lost upon long-term (low-dose) administration due to the rapid development of tolerance and endothelial dysfunction, which is in most cases linked to increased intracellular oxidative stress. Enzymatic sources of reactive oxygen species under nitrate therapy include mitochondria, NADPH oxidases, and an uncoupled •NO synthase. Acute high-dose challenges with organic nitrates cause a similar loss of potency (tachyphylaxis), but with distinct pathomechanism. The differences among organic nitrates are highlighted regarding their potency to induce oxidative stress and subsequent tolerance and endothelial dysfunction. We also address pleiotropic effects of organic nitrates, for example, their capacity to stimulate antioxidant pathways like those demonstrated for PETN, all of which may prevent adverse effects in response to long-term therapy. Based on these considerations, we will discuss and present some preclinical data on how the nitrate of the future should be designed.

Rapid identification and desorption mechanisms of nitrogen-based explosives by ambient micro-fabricated glow discharge plasma desorption/ionization (MFGDP) mass spectrometry.

PubMed

Tian, CaiYan; Yin, JinWei; Zhao, ZhongJun; Zhang, Yinchenxi; Duan, YiXiang

2017-05-15

A novel technique of micro-fabricated glow discharge plasma desorption/ionization mass spectrometry was investigated for the first time in negative ion mode in this study. Negative ion micro-fabricated glow discharge plasma desorption/ionization mass spectrometry (NI-MFGDP-MS) was successfully applied to identify trace explosives in open air. Six explosives and explosives-related compounds were directly analyzed in seconds with this ion source. The ions of [M-H] - were predominant for 2-methyl-1,3,5-trinitrobenzene (trinitrotoluene, TNT) and 2,4,6-trinitrophenol (picric acid), and [M+NO 3 ] - were dominant ions for 1,3,5-trinitro-perhydro-1,3,5-triazine (cyclonite, RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (octogen, HMX), 1,2,3-trinitroxypropane (nitroglycerin, NG), and pentaerythritol tetranitrate (PETN). The limits of detection (LOD) were from 87.5pgmm -2 to 0.4 fg mm -2 and the relative standard deviation (RSD) ranged between 5.8% and 16.8% for the explosives involved in this study. The reliability of NI-MFGDP-MS was characterized by the analysis of a picric acid-RDX-PETN mixture and a mixture of RDX-pond water. NI-MFGDP-MS and ESI-MS were compared with these explosives and along with collision induced dissociation (CID) experiments. The results showed that electron capture, proton abstraction reaction, nucleophilic attack, ion-molecule attachment, decomposition and anion attachment took place during the NI-MFGDP-MS measurement. These findings provide a guideline and a supplement to the chemical libraries for rapid and accurate detection of explosives. The method shows great potential for fast, in situ, on-line and high throughput detection of explosives in the field of antiterrorism. Copyright © 2017 Elsevier B.V. All rights reserved.

Application of paper spray ionization for explosives analysis.

PubMed

Tsai, Chia-Wei; Tipple, Christopher A; Yost, Richard A

2017-10-15

A desired feature in the analysis of explosives is to decrease the time of the entire analysis procedure, including sampling. A recently utilized ambient ionization technique, paper spray ionization (PSI), provides the possibility of combining sampling and ionization. However, an interesting phenomenon that occurs in generating negatively charged ions pose some challenges in applying PSI to explosives analysis. The goal of this work is to investigate the possible solutions for generating explosives ions in negative mode PSI. The analysis of 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) was performed. Several solvent systems with different surface tensions and additives were compared to determine their effect on the ionization of explosives. The solvents tested include tert-butanol, isopropanol, methanol, and acetonitrile. The additives tested were carbon tetrachloride and ammonium nitrate. Of the solvents tested, isopropanol yielded the best results. In addition, adding ammonium nitrate to the isopropanol enhanced the analyte signal. Experimentally determined limits of detection (LODs) as low as 0.06 ng for PETN, on paper, were observed with isopropanol and the addition of 0.4 mM ammonium nitrate as the spray solution. In addition, the explosive components of two plastic explosive samples, Composition 4 and Semtex, were successfully analyzed via surface sampling when using the developed method. The analysis of explosives using PSI-MS in negative ion mode was achieved. The addition of ammonium nitrate to isopropanol, in general, enhanced the analyte signal and yielded better ionization stability. Real-world explosive samples were analyzed, which demonstrates one of the potential applications of PSI-MS analysis. Copyright © 2017 John Wiley & Sons, Ltd.

Organic Nitrate Therapy, Nitrate Tolerance, and Nitrate-Induced Endothelial Dysfunction: Emphasis on Redox Biology and Oxidative Stress

PubMed Central

2015-01-01

Abstract Organic nitrates, such as nitroglycerin (GTN), isosorbide-5-mononitrate and isosorbide dinitrate, and pentaerithrityl tetranitrate (PETN), when given acutely, have potent vasodilator effects improving symptoms in patients with acute and chronic congestive heart failure, stable coronary artery disease, acute coronary syndromes, or arterial hypertension. The mechanisms underlying vasodilation include the release of •NO or a related compound in response to intracellular bioactivation (for GTN, the mitochondrial aldehyde dehydrogenase [ALDH-2]) and activation of the enzyme, soluble guanylyl cyclase. Increasing cyclic guanosine-3′,-5′-monophosphate (cGMP) levels lead to an activation of the cGMP-dependent kinase I, thereby causing the relaxation of the vascular smooth muscle by decreasing intracellular calcium concentrations. The hemodynamic and anti-ischemic effects of organic nitrates are rapidly lost upon long-term (low-dose) administration due to the rapid development of tolerance and endothelial dysfunction, which is in most cases linked to increased intracellular oxidative stress. Enzymatic sources of reactive oxygen species under nitrate therapy include mitochondria, NADPH oxidases, and an uncoupled •NO synthase. Acute high-dose challenges with organic nitrates cause a similar loss of potency (tachyphylaxis), but with distinct pathomechanism. The differences among organic nitrates are highlighted regarding their potency to induce oxidative stress and subsequent tolerance and endothelial dysfunction. We also address pleiotropic effects of organic nitrates, for example, their capacity to stimulate antioxidant pathways like those demonstrated for PETN, all of which may prevent adverse effects in response to long-term therapy. Based on these considerations, we will discuss and present some preclinical data on how the nitrate of the future should be designed. Antioxid. Redox Signal. 23, 899–942. PMID:26261901

Comparing CTH simulations and experiments on explosively loaded rings

NASA Astrophysics Data System (ADS)

Braithwaite, C. H.; Aydelotte, Brady; Collins, Adam; Thadhani, Naresh; Williamson, David Martin

2012-03-01

A series of experiments were conducted on explosively loaded metallic rings for the purpose of studying fragmentation. In addition to the collection of fragments for analysis, the radial velocity of the expanding ring was measured with photon Doppler velocimetry (PDV) and the arrangement was imaged using high speed photography. Both the ring material and the material used as the explosive container were altered and the results compared with simulations performed in CTH. Good agreement was found between the simulations and the experiments. The maximum radial velocity attained was approximately 380 m/s, which was achieved through loading with a 5g PETN based charge.

Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives.

PubMed

Bernstein, Jonathan

2018-02-28

Impact sensitivities of various crystalline explosives were predicted by means of plane wave-density functional theory calculations. Crystal structures and complete vibrational spectra of TATB, PETN, FOX7, TEX, 14DNI, and β-HMX molecular crystals were calculated. A correlation between the phonon-vibron coupling (which is proportionally related to the energy transfer rate between the phonon manifold and the intramolecular vibrational modes) and impact sensitivities of secondary explosives was found. We propose a method, based on ab initio calculations, for the evaluation of impact sensitivities, which consequently can assist in screening candidates for chemical synthesis of high energetic materials.

Deflagration Rates and Molecular Bonding Trends of Statically Compressed Secondary Explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zaug, J M; Foltz, M F; Hart, E

2010-03-09

We discuss our measurements of the chemical reaction propagation rate as a function of pressure. Materials investigated have included CL-20, HMX, TATB, and RDX crystalline powders, LX-04, Comp B, and nitromethane. The anomalous correspondence between crystal structure, including in some instances isostructural phase transitions, on pressure-dependant RPRs of TATB, HMX, Nitromethane, CL-20, and PETN have been elucidated using micro-IR and -Raman spectroscopies. Here we specifically highlight pressure-dependent physicochemical mechanisms affecting the deflagration rate of nitromethane and epsilon-CL-20. We find that pressure induced splitting of symmetric stretch NO{sub 2} vibrations can signal the onset of increasingly more rapid combustion reactions.

Susceptibility Index of Explosives to Accidental Initiation

DTIC Science & Technology

1981-10-01

89 - ,I ~ .I•i / 2"•/ ’ / ". -] " •I I I - I -. . 27 TNB S f.: 90 90 90 _ - •0 .... ., .. . - 28 PBXN -5 S.I.: 106 106 75 74 75 91- I -- ItI / -d...S. 1. 1390 139 84 62 73 106 Al - -. - - - - I- - i - -A 39 PBXW-109 S,. .: 156* 156 86 66 76 89* 107 40 PBXN - 106 S.l.: 111w 97* 104 88 78 03 149* 107... PBXN -105 50/26/17/7 AP/AL/BINDER/RDX PBXN - 106 75/25 RDX/BINDER PENTOLITE 50/50 PETN/TNT PICRATOL 52/48 EXPLOSIVE D/TNT TRITONAL 80/20 TNT/AL 9007 90

Plasmonic enhanced terahertz time-domain spectroscopy system for identification of common explosives

NASA Astrophysics Data System (ADS)

Demiraǧ, Yiǧit; Bütün, Bayram; Özbay, Ekmel

2017-05-01

In this study, we present a classification algorithm for terahertz time-domain spectroscopy systems (THz-TDS) that can be trained to identify most commonly used explosives (C4, HMX, RDX, PETN, TNT, composition-B and blackpowder) and some non-explosive samples (lactose, sucrose, PABA). Our procedure can be used in any THz-TDS system that detects either transmission or reflection spectra at room conditions. After preprocessing the signal in low THz regime (0.1 - 3 THz), our algorithm takes advantages of a latent space transformation based on principle component analysis in order to classify explosives with low false alarm rate.

Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives

NASA Astrophysics Data System (ADS)

Bernstein, Jonathan

2018-02-01

Impact sensitivities of various crystalline explosives were predicted by means of plane wave-density functional theory calculations. Crystal structures and complete vibrational spectra of TATB, PETN, FOX7, TEX, 14DNI, and β-HMX molecular crystals were calculated. A correlation between the phonon-vibron coupling (which is proportionally related to the energy transfer rate between the phonon manifold and the intramolecular vibrational modes) and impact sensitivities of secondary explosives was found. We propose a method, based on ab initio calculations, for the evaluation of impact sensitivities, which consequently can assist in screening candidates for chemical synthesis of high energetic materials.

Computations on Internal Blast from Titanium-Cased Charges in Air

DTIC Science & Technology

1984-07-01

formation and considerable temperature- dependent polymorphic transition . Oxygen is soluble in titanium metal to the extent of about 25 atom-percent, yielding...15 CSH8N4O1 2 NC Nitrocellulose, 13.3% N; -812.9 +3 C6H7N2.5010 HMX symn-Cyclotetramnethylene- + 77.4 0 tetranitramine, C4HSNBO8 Pentolite 50% PETN, 50...TNT; -97.9 -5 C6.1 6H6 .2 5N3.41085. Comp 8 65% RDX , 35% TNT; + 11.47 -9 C1 .96H2. 53N2.2202.68 TNT 2,4,6-Trinitrotoluene, +30.7 -25 p C7R 5N306 N2

Method to prepare Semtex

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alcaraz, A; Dougan, A

This procedure requires the binder and uncoated RDX be prepared in separate steps, see Figure 1: (1) The binder and dye are mixed by agitation with a water-insoluble organic solvent (e.g., toluene), I; (2) The RDX/PETN is agitated thoroughly with water, II; (3) The binder solution I is added to the RDX/water mixture at II with thorough mixing to form a slurry III; (4) In the next step the solvent is distilled off at IV leaving resulting granules; (5) The next step is followed by filtration at V, which may be done by vacuum; (6) The composition is then driedmore » at VI to a dough-like consistency.« less

Detonation E. O. S. patterns for several explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, L.; Lee, E.L.; Mitchell, A.C.

1983-07-13

The available overdriven shockwave data for a number of explosives have been analyzed and compared. The data follow neither a constant gamma pattern nor the JWL EOS that fits expansion data to high accuracy. Modifications of the JWL function are proposed to correct for discrepancies and also to allow for the appropriate volume dependence of the Grueneisen constant indicated by previous and more recent work. The deviations from the JWL form of the equation of state appear directly above the CJ point for 9404 and PETN while Pentolite and TNT agree with this form over a portion of the Hugoniot.more » The comparisons with other experiments and a theoretical EOS indicate nonequilibrium behavior.« less

Relaxed structure of typical nitro explosives in the excited state: Observation, implication and application

NASA Astrophysics Data System (ADS)

Chu, Genbai; Yang, Zuhua; Xi, Tao; Xin, Jianting; Zhao, Yongqiang; He, Weihua; Shui, Min; Gu, Yuqiu; Xiong, Ying; Xu, Tao

2018-04-01

Understanding the structural, geometrical, and chemical changes that occur after an electronic excitation is essential to elucidate the inherent mechanism of nitro explosives. Herein, relaxed structures of typical nitro explosives in the lowest singlet excited state are investigated using time-dependent density functional theory. During the excitation process, the nitro group is activated and relaxes via geometrical change. The five explosives RDX, HMX, CL-20, PETN, and LLM-105 exhibit similar relaxed structures, and the impact sensitivity is related to their excitation energy. High-sensitivity δ-HMX has a lower excitation energy for relaxed structure than β-HMX. This study offers novel insight into energetic materials.

Defect states at organic-inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface

NASA Astrophysics Data System (ADS)

Tsyshevsky, Roman V.; Rashkeev, Sergey N.; Kuklja, Maija M.

2015-07-01

Light-responsive organic-inorganic interfaces offer experimental opportunities that are otherwise difficult to achieve. Since laser light can be manipulated very precisely, it becomes possible to engineer selective, predictive, and highly controlled interface properties. Photochemistry of organic-inorganic energetic interfaces is a rapidly emerging research field in which energy absorption and interface stability mechanisms have yet to be established. To explore the interaction of the laser irradiation with molecular materials, we performed first principle calculations of a prototype organic-inorganic interface between a nitroester (pentaerythritol tetranitrate, PETN, C5H8N4O12) and a magnesium oxide (MgO) surface. We found that the light absorption is defined by the band alignment between interface components and interfacial charge transfer coupled with electronic states in the band gap, generated by oxide surface defects. Hence the choice of an oxide substrate and its morphology makes the optical absorption tunable and governs both the energy accumulation and energy release at the interface. The obtained results offer a possible consistent interpretation of experiments on selective laser initiation of energetic materials, which reported that the presence of metal oxide additives triggered the photoinitiation by excitation energy much lower than the band gap. We suggest that PETN photodecomposition is catalyzed by oxygen vacancies (F0 centers) at the MgO surface. Our conclusions predict ways for a complete separation of thermo- and photo-stimulated interface chemistry of molecular materials, which is imperative for highly controllable fast decomposition and was not attainable before. The methodology described here can be applied to any type of molecular material/wide band gap dielectric interfaces. It provides a solid basis for novel design and targeted improvements of organic-inorganic interfaces with desired properties that promise to enable vastly new concepts of energy storage and conversion, photocatalysis, and molecular electronics.

Detonator Performance Characterization using Multi-Frame Laser Schlieren Imaging

NASA Astrophysics Data System (ADS)

Clarke, Steven; Landon, Colin; Murphy, Michael; Martinez, Michael; Mason, Thomas; Thomas, Keith

2009-06-01

Multi-frame Laser Schlieren Imaging of shock waves produced by detonators in transparent witness materials can be used to evaluate detonator performance. We use inverse calculations of the 2D propagation of shock waves in the EPIC finite element model computer code to calculate a temporal-spatial-pressure profile on the surface of the detonator that is consistent with the experimental shock waves from the schlieren imaging. Examples of calculated 2D temporal-spatial-pressure profiles from a range of detonator types (EFI --exploding foil initiators, DOI -- direct optical initiation, EBW -- exploding bridge wire, hotwire), detonator HE materials (PETN, HMX, etc), and HE densities. Also pressure interaction profiles from the interaction of multiple shock waves will be shown. LA-UR-09-00909.

Characterization of Detonator Performance as a Function of Porosity via the Hayes Effect via Rogowski Coil

NASA Astrophysics Data System (ADS)

Nakamoto, Teagan; Parrack, Kristina; Smith, Dalton; Trujillo, Chris; Wilde, Zak; Gibson, John; Lodes, Rylie; Malcolm, Hayden

2017-06-01

Researchers experimented with a novel diagnostic to study the effects of porosity on detonator performance. The new diagnostic takes advantage of the detonation electric effect observed by Hayes (1966). Detonation-produced electrical charges induce a current in the detonator wire that may be detected by use of a Rogowski coil developed and tailored for the purpose. Data collected by the Rogowski coil were then used to characterize detonations. Researchers tested PETN charges of various porosity levels (as characterized by measured particle size and surface area) to study the effect of porosity on detonation characteristics. This novel method was compared with and verified by the well-established technique of using PVDF gauges for detonator response characterization.

Laser desorption with corona discharge ion mobility spectrometry for direct surface detection of explosives.

PubMed

Sabo, M; Malásková, M; Matejčík, S

2014-10-21

We present a new highly sensitive technique for the detection of explosives directly from the surface using laser desorption-corona discharge-ion mobility spectrometry (LD-CD-IMS). We have developed LD based on laser diode modules (LDM) and the technique was tested using three different LDM (445, 532 and 665 nm). The explosives were detected directly from the surface without any further preparation. We discuss the mechanism of the LD and the limitations of this technique such as desorption time, transport time and desorption area. After the evaluation of experimental data, we estimated the potential limits of detection of this method to be 0.6 pg for TNT, 2.8 pg for RDX and 8.4 pg for PETN.

Location and detection of explosive-contaminated human fingerprints on distant targets using standoff laser-induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Lucena, P.; Gaona, I.; Moros, J.; Laserna, J. J.

2013-07-01

Detection of explosive-contaminated human fingerprints constitutes an analytical challenge of high significance in security issues and in forensic sciences. The use of a laser-induced breakdown spectroscopy (LIBS) sensor working at 31 m distance to the target, fitted with 2D scanning capabilities and designed for capturing spectral information from laser-induced plasmas of fingerprints is presented. Distribution chemical maps based on Na and CN emissions are used to locate and detect chloratite, DNT, TNT, RDX and PETN residues that have been deposited on the surface of aluminum and glass substrates. An effectiveness of 100% on fingerprints detection, regardless the substrate scanned, is reached. Environmental factors that affect the prevalence of the fingerprint LIBS response are discussed.

Determination of adiabatic ionization potentials and electron affinities of energetic molecules with the Gaussian-4 method

NASA Astrophysics Data System (ADS)

Manaa, M. Riad

2017-06-01

Adiabatic ionization potentials (IPad) and electron affinities (EAad) are determined with the Gaussian-4 (G4) method for the energetic molecules PETN, RDX, β-δ-HMX, CL-17, TNB, TNT, CL-14, DADNE, TNA, and TATB. The IPad and EAad values are in the range of 8.43-11.73 and 0.74-2.86 eV, respectively. Variations are due to substitutional effects of electron withdrawing and donating functional groups. Enthalpies of formation are also determined for several of these molecules to augment the list of recently reported G4 values. The calculated IPad and EAad provide quantitative assessment of such molecular properties as chemical hardness, molecular electronegativity, and "intrinsic" molecular physical hardness.

Single shot ultrafast dynamic ellipsometry (UDE) of laser-driven shocks in single crystal explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whitley, Von H; Mcgrane, Shawn D; Moore, David S

2009-01-01

We report on the first experiments to measure states in shocked energetic single crystals with dynamic ellipsometry. We demonstrate that these ellipsometric techniques can produce reasonable Hugoniot values using small amounts of crystalline RDX and PETN. Pressures, particle velocities and shock velocities obtained using shocked ellipsometry are comparable to those found using gas-gun flyer plates and molecular dynamics calculations. The adaptation of the technique from uniform thin films of polymers to thick non-perfect crystalline materials was a significant achievement. Correct sample preparation proved to be a crucial component. Through trial and error, we were able to resolve polishing issues, samplemore » quality problems, birefringence effects and mounting difficulties that were not encountered using thin polymer films.« less

Elasticity of crystalline molecular explosives

DOE PAGES

Hooks, Daniel E.; Ramos, Kyle J.; Bolme, C. A.; ...

2015-04-14

Crystalline molecular explosives are key components of engineered explosive formulations. In precision applications a high degree of consistency and predictability is desired under a range of conditions to a variety of stimuli. Prediction of behaviors from mechanical response and failure to detonation initiation and detonation performance of the material is linked to accurate knowledge of the material structure and first stage of deformation: elasticity. The elastic response of pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), and cyclotetramethylene tetranitramine (HMX), including aspects of material and measurement variability, and computational methods are described in detail. Experimental determinations of elastic tensors are compared, andmore » an evaluation of sources of error is presented. Furthermore, computed elastic constants are also compared for these materials and for triaminotrinitrobenzene (TATB), for which there are no measurements.« less

Identification of Explosives from Porous Materials: Applications Using Reverse Phase High Performance Liquid Chromatography and Gas Chromatography

DOE Office of Scientific and Technical Information (OSTI.GOV)

C.J. Miller; G. Elias; N.C. Schmitt

2010-06-01

High performance liquid chromatography and gas chromatography techniques are well documented and widely used for the detection of trace explosives from organic solvents. These techniques were modified to specifically identify and quantify explosives extracted from various materials taken from people who had recently handled explosives. Documented techniques were modified to specifically detect and quantify RDX, TNT, and PETN from denim, colored flannel, vinyl, and canvas extracted in methanol using no sample cleanup prior to analysis. The methanol extracts were injected directly into several different column types and analyzed by HPLC-UV and/or GC-ECD. This paper describes general screening methods that weremore » used to determine the presence of explosives in unknown samples and techniques that have been optimized for quantification of each explosive from the substrate extracts.« less

On the relative utility of infrared (IR) versus terahertz (THz) for optical sensors

NASA Astrophysics Data System (ADS)

Johnson, T. J.; Valentine, N. B.; Gassman, P. L.; Atkinson, D. A.; Sharpe, S. W.; Williams, Steven D.

2007-09-01

Pacific Northwest National Laboratory (PNNL) has active programs investigating the optical absorption strengths of several types of molecules including toxic industrial chemicals (TICs), microbiological threats such as bacteria, as well as explosives such as RDX, PETN and TNT. While most of our work has centered on the mid-infrared domain (600 to 6,500 cm-1), more recent work has also included work in the far-infrared, also called the terahertz (THz) region (500 to ~8 cm-1). Using Fourier transform infrared spectroscopy, we have been able to compare the relative, and in some cases absolute, IR/THz cross sections of a number of species in the solid and liquid phases. The relative band strengths of a number of species of interest are discussed in terms of both experimental and computational results.

Hyperspectral image analysis for standoff trace detection using IR laser spectroscopy

NASA Astrophysics Data System (ADS)

Jarvis, J.; Fuchs, F.; Hugger, S.; Ostendorf, R.; Butschek, L.; Yang, Q.; Dreyhaupt, A.; Grahmann, J.; Wagner, J.

2016-05-01

In the recent past infrared laser backscattering spectroscopy using Quantum Cascade Lasers (QCL) emitting in the molecular fingerprint region between 7.5 μm and 10 μm proved a highly promising approach for stand-off detection of dangerous substances. In this work we present an active illumination hyperspectral image sensor, utilizing QCLs as spectral selective illumination sources. A high performance Mercury Cadmium Telluride (MCT) imager is used for collection of the diffusely backscattered light. Well known target detection algorithms like the Adaptive Matched Subspace Detector and the Adaptive Coherent Estimator are used to detect pixel vectors in the recorded hyperspectral image that contain traces of explosive substances like PETN, RDX or TNT. In addition we present an extension of the backscattering spectroscopy technique towards real-time detection using a MOEMS EC-QCL.

Molecular simulations of Crussard curves of detonation product mixtures at chemical equilibrium: Microscopic calculation of the Chapman-Jouguet state

NASA Astrophysics Data System (ADS)

Bourasseau, Emeric; Dubois, Vincent; Desbiens, Nicolas; Maillet, Jean-Bernard

2007-06-01

The simultaneous use of the Reaction Ensemble Monte Carlo (ReMC) method and the Adaptative Erpenbeck EOS (AE-EOS) method allows us to calculate direclty the thermodynamical and chemical equilibrium of a mixture on the hugoniot curve. The ReMC method allow to reach chemical equilibrium of detonation products and the AE-EOS method constraints ths system to satisfy the Hugoniot relation. Once the Crussard curve of detonation products has been established, CJ state properties may be calculated. An additional NPT simulation is performed at CJ conditions in order to compute derivative thermodynamic quantities like Cp, Cv, Gruneisen gama, sound velocity, and compressibility factor. Several explosives has been studied, of which PETN, nitromethane, tetranitromethane, and hexanitroethane. In these first simulations, solid carbon is eventually treated using an EOS.

Effects of heat-treatment and explosive brisance on fragmentation of high strength steel

NASA Astrophysics Data System (ADS)

Stolken, James; Kumar, Mukul; Gold, Vladimir; Baker, Ernest; Lawrence Livermore Nationa Laboratory Collaboration; Armament Research Development; Eng Collaboration

2011-06-01

Tubes of AISI-4340 steel were heat-treated to three distinct microstructures resulting in nominal hardness values of 25 Rc, 38 Rc and 48 Rc. The specimens were then explosively fragmented using TNT and PETN. The experiments were conducted in a contained firing facility with high fragment collection efficiency. Statistical analyses of recovered fragments were performed. Fragment rank-order statistics and generalized goodness-of-fit tests were used to characterize the fragment mass distributions. These analyses indicated significant interaction effects between the heat-treatment (and the resulting microstructure) and the explosive brisance. The role of the microstructure in relation to the yield-strength and toughness will also be discussed. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Detonation Performance Testing of LX-19

NASA Astrophysics Data System (ADS)

Vincent, Samuel; Aslam, Tariq; Jackson, Scott

2015-06-01

CL-20 was developed at the Naval Surface Weapons Center at China Lake, CA in the mid 80's. Being less sensitive than PETN, but considerably more powerful than HMX, it is the highest energy and density compound known among organic chemicals. LX-19 was developed at LLNL in the early 90's. It is a high-energy plastic bonded explosive, composed of 95.8 wt% CL-20 and 4.2 wt% Estane binder, and is similar to LX-14 (composed of HMX and Estane), but with greater sensitivity characteristics with use of the more energetic CL-20 explosive. We report detonation performance results for unconfined cylindrical rate sticks of LX-19. The experimental diameter effects are shown, along with detonation front shapes, and reaction zone profiles for different test diameters. This data is critical for calibration to Detonation Shock Dynamics (DSD). LA-UR-15-20672.

High-pressure/high-temperature polymorphs of energetic materials by first-principles simulations

NASA Astrophysics Data System (ADS)

Le, Nam; Schweigert, Igor

2017-06-01

Energetic molecular crystals exhibit complex phase diagrams that include solid-solid phase transitions, melting, and decomposition. Sorescu and Rice have recently demonstrated that first-principles molecular dynamics (MD) simulations based on dispersion-corrected density functional theory (DFT) can capture the α to γ phase transition in hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) on time scales of several picoseconds. Motivated by their work, we are using DFT-based MD to model the relative stability of solid phases in several molecular crystals. In this presentation, we report simulations of pentaerythritol tetranitrate (PETN) and 2,4,6-trinitrotoluene (TNT) under high pressures and temperatures and compare them with experimentally observed polymorphs. This work was supported by the U.S. Naval Research Laboratory via the National Research Council and by the Office of Naval Research through the U.S. Naval Research Laboratory.

Unreacted Hugoniots for porous and liquid explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gustavsen, R.L.; Sheffield, S.A.

1993-08-01

Numerous authors have measured the Hugoniots of a variety of granular explosives pressed to different densities. Each explosive at each density was typically then treated as a unique material having its own Hugoniot. By combining methods used by Hayes, Sheffield and Mitchell (for describing the Hugoniot of HNS at various densities) with Hermann`s P-{alpha} model, it is only necessary to know some thermodynamic constants or the Hugoniot of the initially solid material and the porous material sound speed to obtain accurate unreacted Hugoniots for the porous explosive. We discuss application of this method to several materials including HMX, PETN, TNT,more » and Tetryl, as well as HNS. We also show that the ``Universal Liquid Hugoniot`` can be used to calculate the unreacted Hugoniot for liquid explosives. With this method only the ambient pressure sound speed and density are needed to predict the Hugoniot. Applications presented include nitromethane and liquid TNT.« less

Detection of Explosives Using Differential Laser-Induced Perturbation Spectroscopy with a Raman-based Probe.

PubMed

Oztekin, Erman K; Burton, Dallas J; Hahn, David W

2016-04-01

Explosives detection is carried out with a novel spectral analysis technique referred to as differential laser-induced perturbation spectroscopy (DLIPS) on thin films of TNT, RDX, HMX, and PETN. The utility of Raman spectroscopy for detection of explosives is enhanced by inducing deep ultraviolet laser perturbation on molecular structures in combination with a differential Raman sensing scheme. Principal components analysis (PCA) is used to quantify the DLIPS method as benchmarked against a traditional Raman scattering probe, and the related photo-induced effects on the molecular structure of the targeted explosives are discussed in detail. Finally, unique detection is observed with TNT samples deposited on commonly available background substrates of nylon and polyester. Overall, the data support DLIPS as a noninvasive method that is promising for screening explosives in real-world environments and backgrounds. © The Author(s) 2016.

Novel CE-MS technique for detection of high explosives using perfluorooctanoic acid as a MEKC and mass spectrometric complexation reagent.

PubMed

Brensinger, Karen; Rollman, Christopher; Copper, Christine; Genzman, Ashton; Rine, Jacqueline; Lurie, Ira; Moini, Mehdi

2016-01-01

To address the need for the forensic analysis of high explosives, a novel capillary electrophoresis mass spectrometry (CE-MS) technique has been developed for high resolution, sensitivity, and mass accuracy detection of these compounds. The technique uses perfluorooctanoic acid (PFOA) as both a micellar electrokinetic chromatography (MEKC) reagent for separation of neutral explosives and as the complexation reagent for mass spectrometric detection of PFOA-explosive complexes in the negative ion mode. High explosives that formed complexes with PFOA included RDX, HMX, tetryl, and PETN. Some nitroaromatics were detected as molecular ions. Detection limits in the high parts per billion range and linear calibration responses over two orders of magnitude were obtained. For proof of concept, the technique was applied to the quantitative analysis of high explosives in sand samples. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Photoactive energetic materials

DOEpatents

Chavez, David E.; Hanson, Susan Kloek; Scharff, Robert Jason; Veauthier, Jacqueline Marie; Myers, Thomas Winfield

2018-02-27

Energetic materials that are photoactive or believed to be photoactive may include a conventional explosive (e.g. PETN, nitroglycerine) derivatized with an energetic UV-absorbing and/or VIS-absorbing chromophore such as 1,2,4,5-tetrazine or 1,3,5-triazine. Absorption of laser light having a suitably chosen wavelength may result in photodissociation, decomposition, and explosive release of energy. These materials may be used as ligands to form complexes. Coordination compounds include such complexes with counterions. Some having the formula M(L).sub.n.sup.2+ were synthesized, wherein M is a transition metal and L is a ligand and n is 2 or 3. These may be photoactive upon exposure to a laser light beam having an appropriate wavelength of UV light, near-IR and/or visible light. Photoactive materials also include coordination compounds bearing non-energetic ligands; in this case, the counterion may be an oxidant such as perchlorate.

Hugoniot Measurements at Low Pressures in Tin Using 800 MeV proton Radiography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwartz, Cynthia; Hogan, Gary E; King, Nicholas S. P.

2009-08-05

A 2cm long 8 mm diameter cylindrical tin target has been shocked to a pressure in the region of the {beta} {yields} {gamma} phase change using a small, low density PETN charge mounted on the opposite side of a stainless steel diaphragm. The density jump and shock velocity were measured radiographically as the shock wave moved through the sample and the pressure dropped, using the proton radiography facility at LANL. This provided a quasi-continuous record of the equations of state along the Hugoniot for the P1 wave from a shock velocity of 3.25 km/sec down to near the sound speed.more » Edge release effects were removed from the data using tomographic techniques. The data show evidence for a phase transition that extends over a broad pressure range. The data and analysis will be presented.« less

Unreacted equation of states of typical energetic materials under static compression: A review

NASA Astrophysics Data System (ADS)

Zhaoyang, Zheng; Jijun, Zhao

2016-07-01

The unreacted equation of state (EOS) of energetic materials is an important thermodynamic relationship to characterize their high pressure behaviors and has practical importance. The previous experimental and theoretical works on the equation of state of several energetic materials including nitromethane, 1,3,5-trinitrohexahydro-1,3,5-triazine (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX), hexanitrostilbene (HNS), hexanitrohexaazaisowurtzitane (HNIW or CL-20), pentaerythritol tetranitrate (PETN), 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105), triamino-trinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (DADNE or FOX-7), and trinitrotoluene (TNT) are reviewed in this paper. The EOS determined from hydrostatic and non-hydrostatic compressions are discussed and compared. The theoretical results based on ab initio calculations are summarized and compared with the experimental data. Project supported by the National Natural Science Foundation of China (Grant Nos. 11174045 and 11404050).

Molecular recognition using receptor-free nanomechanical infrared spectroscopy based on a quantum cascade laser

PubMed Central

Kim, Seonghwan; Lee, Dongkyu; Liu, Xunchen; Van Neste, Charles; Jeon, Sangmin; Thundat, Thomas

2013-01-01

Speciation of complex mixtures of trace explosives presents a formidable challenge for sensors that rely on chemoselective interfaces due to the unspecific nature of weak intermolecular interactions. Nanomechanical infrared (IR) spectroscopy provides higher selectivity in molecular detection without using chemoselective interfaces by measuring the photothermal effect of adsorbed molecules on a thermally sensitive microcantilever. In addition, unlike conventional IR spectroscopy, the detection sensitivity is drastically enhanced by increasing the IR laser power, since the photothermal signal comes from the absorption of IR photons and nonradiative decay processes. By using a broadly tunable quantum cascade laser for the resonant excitation of molecules, we increased the detection sensitivity by one order of magnitude compared to the use of a conventional IR monochromator. Here, we demonstrate the successful speciation and quantification of picogram levels of ternary mixtures of similar explosives (trinitrotoluene (TNT), cyclotrimethylene trinitramine (RDX), and pentaerythritol tetranitrate (PETN)) using nanomechanical IR spectroscopy. PMID:23346368

Plant tissue analysis for explosive compounds in phytoremediation and phytoforensics.

PubMed

Karnjanapiboonwong, Adcharee; Mu, Ruipu; Yuan, Yuan; Shi, Honglan; Ma, Yinfa; Burken, Joel G

2012-01-01

Plant tissue analysis methods were evaluated for six explosive compounds to assess uptake and phytoforensic methods development to quantify explosives in plant to obtain the plant data for the evaluation of explosive contamination in soil and groundwater. Four different solvent mixtures containing acetonitrile or methanol were tested at variable extraction ratios to compare the extraction efficiency for six explosive compounds: 2,4,6-trinitrotoluene (TNT), pentaerythritoltetranitrate (PETN), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 2-amino-4,6-dinitrotoluene (2ADNT), and 2,4-Dinitroanisole (DNAN), in Laurel Willow (Salix pentandra) stem and range grass Big Bluestem (Andropogon gerardii) using LC-MS/MS. Plant tissues were spiked with 500 ng/g of explosives and extracted using ultrasonically-assisted solvent extraction. With the ratio of fresh plant mass to solvent volume of 1:20 for willow and 1:40 for big bluestem grass, results indicated that all explosives in willow except HMX were extracted at higher than 73.3% by using 20 mL of methanol, 50:50 (v/v) methanol:water, or acetonitrile, whereas HMX was extracted with the highest recovery of 61.3% by 20 mL of acetonitrile. In big bluestem grass, the most effective solvents were 20 mL of either methanol or 50:50 (v/v) methanol:water for PETN extraction with a recovery of higher than 101.2% and 20 mL of 50:50 (v/v) methanol:water for HMX, RDX, TNT, 2ADNT, and DNAN extraction with a recovery of 83.8%, 104.4%, 97.5%, 80.7%, and 108.2%, respectively. However, unlike methanol and acetonitrile, 50:50 (v/v) methanol:water provided no problem of leading or split peak in chromatogram; therefore, it was preferred in the test and performed a method validation. Results indicated that 50:50 (v/v) methanol:water provided good repeatability and recovery and method detection limits at 0.5-20 ng/g fresh weight or 8.8-61.3 ng/g dry weight. Overall, results suggested that solvent extraction efficiency of explosives in plant was influenced by plant species and solvent used, and method presented here was believed to provide the preliminary data with respect to the analysis of simultaneous explosives in plants with LC-MS/MS.

Predicting the crystalline and porous equations of state for secondary explosives

NASA Astrophysics Data System (ADS)

Wixom, Ryan; Damm, David

2013-06-01

Accurate simulations of energetic material response necessitate accurate unreacted equations of state at pressures much higher than even the C-J state. Unfortunately, for reactive materials, experimental data at high pressures may be unattainable, and extrapolation from low-pressure data results in unacceptable uncertainty. In addition to being low-pressure, the available data is typically limited to the porous state. The fully-dense, or crystalline, equation of state is required for building mesoscale simulations of the dynamic response of energetic materials. We have used quantum molecular dynamics to predict the Hugoniots and 300 K isotherms of crystalline PETN, HNS, CL-20 and TATB up to pressures not attainable in experiments. The porous Hugoniots for these materials were then analytically obtained and are validated by comparison with available data. Our calculations for TATB confirm the presence of a kink in the Hugoniot, and the softening of the shock response is explained in terms of a change in molecular conformation and the loss of aromaticity.

Physical and Chemical Microstructural Damage in Pressed CL-20 explosives

NASA Astrophysics Data System (ADS)

Demol, Gauthier; Sandusky, Harold W.

1999-06-01

Based upon its molecular composition, its structure, and its heat of formation, it was expected that CL-20 (hexanitrohexaazaisowurtzitane) would be more energetic and more sensitive than RDX and HMX. Reports of batch-to-batch variations in the sensitivity of neat CL-20 have led to its sensitivity being ranked in the range between the sensitivity of RDX and that of PETN. The ultimate utility of CL-20 as an ingredient in explosive and propellant formulations will depend upon the ability to understand the factors that are responsible for this batch-to-batch variability, and to control the sensitivity in formulations within acceptable limits. This work is a characterization of CL-20 at various stages in its life cycle. The evolution of damage from the initial neat crystals of CL-20 to the ready-to-use pressed pellets will be described. This characterization includes physical documentation using light microscopy and Scanning Electron Microscopy. Spatially resolved chemical analysis is also performed using Fourier-Transform Infrared Spectroscopy.

Imaging standoff trace detection of explosives using IR-laser based backscattering

NASA Astrophysics Data System (ADS)

Fuchs, F.; Hugger, S.; Jarvis, J.; Yang, Q. K.; Ostendorf, R.; Schilling, Ch.; Bronner, W.; Driad, R.; Aidam, R.; Wagner, J.

2016-05-01

We perform active hyperspectral imaging using tunable mid-infrared (MIR) quantum cascade lasers for contactless identification of solid and liquid contaminations on surfaces. By collecting the backscattered laser radiation with a camera, a hyperspectral data cube, containing the spatially resolved spectral information of the scene is obtained. Data is analyzed using appropriate algorithms to find the target substances even on substrates with a priori unknown spectra. Eye-save standoff detection of residues of explosives and precursors over extended distances is demonstrated and the main purpose of our system. Using a MIR EC-QCL with a tuning range from 7.5 μm to 10 μm, detection of a large variety of explosives, e.g. TNT, PETN and RDX and precursor materials such as Ammonium Nitrate could be demonstrated. In a real world scenario stand-off detection over distances of up to 20 m could be successfully performed. This includes measurements in a post blast scenario demonstrating the potential of the technique for forensic investigations.

New insights into bioactivation of organic nitrates, nitrate tolerance and cross-tolerance.

PubMed

Daiber, A; Wenzel, P; Oelze, M; Münzel, T

2008-01-01

Organic nitrates still represent a group of very effective anti-ischemic drugs used for the treatment of patients with stable angina, acute myocardial infarction and chronic congestive heart failure. Long-term therapy with organic nitrates, however, results in a rapid development of nitrate tolerance blunting their hemodynamic and antiischemic efficacy. Recent studies revealed that mitochondrial reactive oxygen species (ROS) formation and a subsequent oxidative inactivation of nitrate reductase, the mitochondrial aldehyde dehydrogenase (ALDH-2), play an important role for the development of nitrate and crosstolerance. The present review focuses firstly on the role of ALDH-2 for organic nitrate bioactivation and secondly on the role of oxidative stress in the development of tolerance and cross-tolerance (endothelial dysfunction) in response to various organic nitrates. Finally, we would like to draw the reader's attention to the protective properties of the organic nitrate pentaerithrityl tetranitrate (PETN), which, in contrast to all other organic nitrates, is able to upregulate enzymes with a strong antioxidative capacity thereby preventing tolerance and the development of endothelial dysfunction.

Predicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis.

PubMed

Harper, Lenora K; Shoaf, Ashley L; Bayse, Craig A

2015-12-21

Understanding the explosive decomposition pathways of high-energy-density materials (HEDMs) is important for developing compounds with improved properties. Rapid reaction rates make the detonation mechanisms of HEDMs difficult to understand, so computational tools are used to predict trigger bonds-weak bonds that break, leading to detonation. Wiberg bond indices (WBIs) have been used to compare bond densities in HEDMs to reference molecules to provide a relative scale for the bond strength to predict the activated bonds most likely to break to trigger an explosion. This analysis confirms that X-NO2 (X=N,C,O) bonds are trigger linkages in common HEDMs such as TNT, RDX and PETN, consistent with previous experimental and theoretical studies. Calculations on a small test set of substituted tetrazoles show that the assignment of the trigger bond depends upon the functionality of the material and that the relative weakening of the bond correlates with experimental impact sensitivities. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Emulsion based cast booster - a priming system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gupta, R.N.; Mishra, A.K.

2005-07-01

This paper explores the potential of emulsion based cast booster to be used as primer to initiate bulk delivered emulsion explosives used in mines. An attempt has been made for comparative study between conventional cast booster and emulsion based cast booster in terms of the initiation process developed and their capability to develop and maintain the stable detonation process in the column explosives. The study has been conducted using a continuous velocity of detonation (VOD) measuring instrument. During this study three blasts have been monitored. In each blast two holes have been selected for study, the first hole being initiatedmore » with conventional cast booster while the other one with emulsion based cast booster. The findings of the study advocates that emulsion based cast booster is capable of efficient priming of bulk delivered column explosive with stable detonation process in the column. Further, the booster had advantages over the conventional PETN/TNT based cast booster. 5 refs., 2 figs., 1 tab., 1 photo.« less

Phase II. Environmental baseline survey of McCormick Ranch, Kirtland Air Force Base, New Mexico. Part 4. Final report, October 1993-January 1995

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hagaraty, G.; Johnson, J.; Middlebrooks, P.

The Phase II EBS results document the extent of environmental contamination believed to be present on McCormick Ranch. Explosive test areas having the greatest potential for containing soil contaminants were identified using several geophysical survey methods: EM 31 terrain conductivity meter, magnetometer/gradiometer, and ground penetrating radar. From the geophysical surveys, five areas selected to conduct further environmental analysis. A total of 310 soil samples were collected from the five areas and 13 specific high explosive test sites. The samples were screened for semi-volatile organic compounds, PETN, TNT, TNT-degradation products, nitrates and radioactivity. Laboratory analyses were performed and no explosives ormore » degradation products were identified. Semi-volatile organic compounds were in 2 samples, manganese was detected in 3 samples, nitrates were discovered below soil action levels, and radiation levels were below background. Consequently, it is unlikely that significant contamination exists.« less

Phase II. Environmental baseline survey of McCormick Ranch, Kirtland Air Force Base, New Mexico. Part 3. Final report, October 1993-January 1995

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hagaraty, G.; Johnson, J.; Middlebrooks, P.

The Phase II EBS results document the extent of environmental contamination believed to be present on McCormick Ranch. Explosive test areas having the greatest potential for containing soil contaminants were identified using several geophysical survey methods: EM 31 terrain conductivity meter, magnetometer/gradiometer, and ground penetrating radar. From the geophysical surveys, five areas were selected to conduct further environmental analysis. A total of 310 soil samples were collected from the five areas and 13 specific high explosive test sites. The samples were screened for semi-volatile organic compounds, PETN, TNT, TNT-degradation products, nitrates and radioactivity. Laboratory analyses were and no explosives ormore » degradation products were identified. Semi-volatile organic compounds were in 2 samples, manganese was detected in 3 samples, nitrates were discovered below soil action levels, and radiation levels were below background. Consequently, it is unlikely that significant contamination exists.« less

Phase II. Environmental baseline survey of McCormick Ranch, Kirtland Air Force Base, New Mexico. Part 1. Final report, October 1993-January 1995

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hagaraty, G.; Johnson, J.; Middlebrooks, P.

The Phase II EBS results document the extent of environmental contamination believed to be present on McCormick Ranch. Explosive test areas having the greatest potential for containing soil contaminants were identified using several geophysical survey methods: EM 31 terrain conductivity meter, magnetometer/gradiometer, and ground penetrating radar. From the geophysical surveys, five areas were selected to conduct further environmental analysis. A total of 310 soil samples were collected from the and 13 specific high explosive test sites. The samples were screened for semi-volatile organic PETN, TNT, TNT-degradation products, nitrates and radioactivity. Laboratory analyses were and no explosives or degradation products weremore » identified. Semi-volatile organic compounds were in 2 samples, manganese was detected in 3 samples, nitrates were discovered below soil action levels, and radiation levels were below background. Consequently, it is unlikely that significant contamination exists.« less

Phase II. Environmental baseline survey of McCormick Ranch, Kirtland Air Force Base, New Mexico. Part 2. Final report, October 1993-January 1995

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hagaraty, G.; Johnson, J.; Middlebrooks, P.

The Phase II EBS results document the extent of environmental contamination believed to be present on McCormick Ranch. Explosive test areas having the greatest potential for containing soil contaminants were identified using several geophysical survey methods: EM 31 terrain conductivity meter, magnetometer/gradiometer, and ground penetrating radar. From the geophysical surveys, five areas were selected to conduct further environmental analysis. A total of 310 soil samples were collected from the five areas and 13 specific high explosive test sites. The samples were screened for semi-volatile organic compounds, PETN, TNT, TNT-degradation products, nitrates and radioactivity. Laboratory analyses were performed and no explosivesmore » or degradation products were identified. Semi-volatile organic compounds were found in 2 samples, manganese was detected in 3 samples, nitrates were discovered below soil action levels, and radiation levels were below background. Consequently, it is unlikely that significant contamination exists.« less

Phase II. Environmental baseline survey of McCormick Ranch, Kirtland Air Force Base, New Mexico. Part 5. Final report, October 1993-January 1995

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hagaraty, G.; Johnson, J.; Middlebrooks, P.

The Phase II EBS results document the extent of environmental contamination believed to be present on McCormick Ranch. Explosive test areas having the greatest potential for containing soil contaminants were identified using several geophysical survey methods: EM 31 terrain conductivity meter, magnetometer/gradiometer, and ground penetrating radar. From the geophysical surveys, five areas were selected to conduct further environmental analysis. A total of 310 soil samples were collected from the areas and 13 specific high explosive test sites. The samples were screened for semi-volatile organic compounds, PETN, TNT, TNT-degradation products, nitrates and radioactivity. Laboratory analyses were performed and no explosives ormore » degradation products were identified. Semi-volatile organic compounds were in 2 samples, manganese was detected in 3 samples, nitrates were discovered below soil action levels and radiation levels were below background. Consequently, it is unlikely that significant contamination exists.« less

Appraisal of UTIAS implosion-driven hypervelocity launchers and shock tubes.

NASA Technical Reports Server (NTRS)

Glass, I. I.

1972-01-01

A critical appraisal is made of the design, research, development, and operation of the novel UTIAS implosion-driven hypervelocity launchers and shock tubes. Explosively driven (PbN6-lead azide, PETN-pentaerythritetetranitrate) implosions in detonating stoichiometric hydrogen-oxygen mixtures have been successfully developed as drivers for hypervelocity launchers and shock tubes in a safe and reusable facility. Intense loadings at very high calculated pressures, densities, and temperatures, at the implosion center, cause severe problems with projectile integrity. Misalignment of the focal point can occur and add to the difficulty in using small caliber projectiles. In addition, the extreme driving conditions cause barrel expansion, erosion, and possible gas leakage from the base to the head of the projectile which cut the predicted muzzle velocities to half or a third of the lossless calculated values. However, in the case of a shock-tube operation these difficulties are minimized or eliminated and the possibilities of approaching Jovian reentry velocities are encouraging.

Negative-ion formation in the explosives RDX, PETN, and TNT using the Reversal Electron Attachment Detection (READ) technique

NASA Technical Reports Server (NTRS)

Chutijian, Ara; Boumsellek, S.; Alajajian, S. H.

1992-01-01

In the search for high sensitivity and direct atmospheric sampling of trace species, techniques have been developed such as atmospheric-sampling, glow-discharge ionization (ASGDI), corona discharge, atmospheric pressure ionization (API), electron-capture detection (ECD), and negative-ion chemical ionization (NICI) that are capable of detecting parts-per-billion to parts-per-trillion concentrations of trace species. These techniques are based on positive- or negative-ion formation via charge-transfer to the target, or electron capture under multiple-collision conditions in a Maxwellian distribution of electron energies at the source temperature. One drawback of the high-pressure, corona- or glow-discharge devices is that they are susceptible to interferences either through indistinguishable product masses, or through undesired ion-molecule reactions. The ASGDI technique is relatively immune from such interferences, since at target concentrations of less than 1 ppm the majority of negative ions arises via electron capture rather than through ion-molecule chemistry. A drawback of the conventional ECD, and possibly of the ASGDI, is that they exhibit vanishingly small densities of electrons with energies in the range 0-10 millielectron volts (meV), as can be seen from a typical Maxwellian electron energy distribution function at T = 300 K. Slowing the electrons to these subthermal (less than 10 meV) energies is crucial, since the cross section for attachment of several large classes of molecules is known to increase to values larger than 10(exp -12) sq cm at near-zero electron energies. In the limit of zero energy these cross sections are predicted to diverge as epsilon(exp -1/2), where epsilon is the electron energy. In order to provide a better 'match' between the electron energy distribution function and attachment cross section, a new concept of attachment in an electrostatic mirror was developed. In this scheme, electrons are brought to a momentary halt by reversing their direction with electrostatic fields. At this turning point the electrons have zero or near-zero energy. A beam of target molecules is introduced, and the resultant negative ions extracted. This basic idea has been recently improved to allow for better reversal geometry, higher electron currents, lower backgrounds, and increased negative-ion extraction efficiency. We present herein application of the so-called reversal electron attachment detector (READ) to the study of negative-ion formation in the explosives molecules RDX, PETN, and TNT under single-collision conditions.

Rankine-Hugoniot relationships for molecular crystal explosives calculated using density functional theory based molecular dynamics

NASA Astrophysics Data System (ADS)

Mattsson, Ann E.; Wixom, Ryan R.; Mattsson, Thomas R.

2011-06-01

Density Functional Theory (DFT) has become a crucial tool for understanding the behavior of matter. The ability to perform high-fidelity calculations is most important for cases where experiments are impossible, dangerous, and/or prohibitively expensive to perform. For molecular crystals, successful use of DFT has been hampered by an inability to correctly describe the van der Waals' dominated equilibrium state. We have explored a way of bypassing this problem by using the Armiento-Mattsson 2005 (AM05) exchange-correlation functional. This functional is highly accurate for a wide range of solids, in particular in compression. Another advantage is that AM05 does not include any van der Waals' attraction. We will demonstrate the method on the PETN Hugoniot, and discuss our confidence in the results and ongoing research aimed at improvement. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Explosives detection and identification using surface plasmon-coupled emission

NASA Astrophysics Data System (ADS)

Ja, Shiou-Jyh

2012-06-01

To fight against the explosives-related threats in defense and homeland security applications, a smarter sensing device that not only detects but differentiates multiple true threats from false positives caused by environmental interferents is essential. A new optical detection system is proposed to address these issues by using the temporal and spectroscopic information generated by the surface plasmon coupling emission (SPCE) effect. Innovative SPCE optics have been designed using Zemax software to project the fluorescence signal into clear "rainbow rings" on a CCD with subnanometer wavelength resolution. The spectroscopic change of the fluorescence signal and the time history of such changes due to the presence of a certain explosive analyte are unique and can be used to identify explosives. Thanks to high optical efficiency, reporter depositions as small as 160-μm in diameter can generate a sufficient signal, allowing a dense array of different reporters to be interrogated with wavelength multiplexing and detect a wide range of explosives. We have demonstrated detection and classification of explosives, such as TNT, NT, NM, RDX, PETN, and AN, with two sensing materials in a prototype.

A deep towed explosive source for seismic experiments on the ocean floor

NASA Astrophysics Data System (ADS)

Koelsch, Donald E.; Witzell, Warren E.; Broda, James E.; Wooding, Frank B.; Purdy, G. M.

1986-12-01

A new seismic source for carrying out high resolution measurements of deep ocean crustal structure has been constructed and successfully used in a number of ocean bottom refraction experiments on the Mid Atlantic Ridge near 23° N. The source is towed within 100 m of the ocean floor on a conventional 0.68″ coaxial cable and is capable of firing, upon command from the research vessel, up to 48 individual 2.3 kg explosive charges. The explosive used was commercially available Penta-Erythritol-Tetra Nitrate (PETN) that was activated by 14.9 gm m-1 Primacord and DuPont E-97 electrical detonators. For safety reasons each detonator was fitted with a pressure switch that maintained a short until the source was at depth in excess of approximately 300 m. In addition, a mechanical protector isolated the detonator from the main charge and was only removed by the physical release of the explosive from the source package. These and other safety precautions resulted in several misfires but three experiments were successfully completed during the summer of 1985 at source depths of 3000 4000 m.

Electronic tongue for nitro and peroxide explosive sensing.

PubMed

González-Calabuig, Andreu; Cetó, Xavier; Del Valle, Manel

2016-06-01

This work reports the application of a voltammetric electronic tongue (ET) towards the simultaneous determination of both nitro-containing and peroxide-based explosive compounds, two families that represent the vast majority of compounds employed either in commercial mixtures or in improvised explosive devices. The multielectrode array was formed by graphite, gold and platinum electrodes, which exhibited marked mix-responses towards the compounds examined; namely, 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), pentaerythritol tetranitrate (PETN), 2,4,6-trinitrotoluene (TNT), N-methyl-N,2,4,6-tetranitroaniline (Tetryl) and triacetone triperoxide (TATP). Departure information was the set of voltammograms, which were first analyzed by means of principal component analysis (PCA) allowing the discrimination of the different individual compounds, while artificial neural networks (ANNs) were used for the resolution and individual quantification of some of their mixtures (total normalized root mean square error for the external test set of 0.108 and correlation of the obtained vs. expected concentrations comparison graphs r>0.929). Copyright © 2016 Elsevier B.V. All rights reserved.

Detonation corner turning in vapor-deposited explosives using the micromushroom test

NASA Astrophysics Data System (ADS)

Tappan, Alexander S.; Yarrington, Cole D.; Knepper, Robert

2017-06-01

Detonation corner turning describes the ability of a detonation wave to propagate into unreacted explosive that is not immediately in the path normal to the wave. The classic example of corner turning is cylindrical and involves a small diameter explosive propagating into a larger diameter explosive as described by Los Alamos' Mushroom test (e.g. (Hill, Seitz et al. 1998)), where corner turning is inferred from optical breakout of the detonation wave. We present a complimentary method to study corner turning in millimeter-scale explosives through the use of vapor deposition to prepare the slab (quasi-2D) analog of the axisymmetric mushroom test. Because the samples are in a slab configuration, optical access to the explosive is excellent and direct imaging of the detonation wave and ``dead zone'' that results during corner turning is possible. Results are compared for explosives that demonstrate a range of behaviors, from pentaerythritol tetranitrate (PETN), which has corner turning properties that are nearly ideal; to HNAB (hexanitroazobenzene), which has corner turning properties that reveal a substantial dead zone. Results are discussed in the context of microstructure and detonation failure thickness.

Explosive detection using a novel dielectric barrier discharge ionisation source for mass spectrometry.

PubMed

Fletcher, Carl; Sleeman, Richard; Luke, John; Luke, Peter; Bradley, James W

2018-03-01

The detection of explosives is of great importance, as is the need for sensitive, reliable techniques that require little or no sample preparation and short run times for high throughput analysis. In this work, a novel ionisation source is presented based on a dielectric barrier discharge (DBD). This not only affects desorption and ionisation but also forms an ionic wind, providing mass transportation of ions towards the mass spectrometer. Furthermore, the design incorporates 2 asymmetric alumina sheets, each containing 3 DBDs, so that a large surface area can be analysed. The DBD operates in ambient air, overcoming the limitation of other plasma-based techniques which typically analyse smaller surface areas and require solvents or gases. A range of explosives across 4 different functional groups was analysed using the DBD with low limits of detection for cyclotrimethylene trinitramine (RDX) (100 pg), pentaerythritol trinitrate (PETN) (100 pg), hexamethylene triperoxide diamide (HMTD) (1 ng), and trinitrotoluene (TNT) (5 ng). Detection was achieved without any sample preparation or the addition of reagents to facilitate adduct formation. Copyright © 2017 John Wiley & Sons, Ltd.

Long-Wave Infrared (LWIR) Molecular Laser-Induced Breakdown Spectroscopy (LIBS) Emissions of Thin Solid Explosive Powder Films Deposited on Aluminum Substrates.

PubMed

Yang, Clayton S-C; Jin, Feng; Trivedi, Sudhir B; Brown, Ei E; Hommerich, Uwe; Tripathi, Ashish; Samuels, Alan C

2017-04-01

Thin solid films made of high nitro (NO 2 )/nitrate (NO 3 ) content explosives were deposited on sand-blasted aluminum substrates and then studied using a mercury-cadmium-telluride (MCT) linear array detection system that is capable of rapidly capturing a broad spectrum of atomic and molecular laser-induced breakdown spectroscopy (LIBS) emissions in the long-wave infrared region (LWIR; ∼5.6-10 µm). Despite the similarities of their chemical compositions and structures, thin films of three commonly used explosives (RDX, HMX, and PETN) studied in this work can be rapidly identified in the ambient air by their molecular LIBS emission signatures in the LWIR region. A preliminary assessment of the detection limit for a thin film of RDX on aluminum appears to be much lower than 60 µg/cm 2 . This LWIR LIBS setup is capable of rapidly probing and charactering samples without the need for elaborate sample preparation and also offers the possibility of a simultaneous ultraviolet visible and LWIR LIBS measurement.

Ability of thermochemical calculation to treat organic peroxides

NASA Astrophysics Data System (ADS)

Osmont, Antoine; Baudin, Gérard; Genetier, Marc

2017-06-01

Since 3 years, the CEA Gramat is developing a new thermochemical code, called SIAME, funded by DGA to help French defense industry at conceiving new explosives compositions. It enables the calculation of CJ detonation and deflagration points and combustion of explosives. The accuracy of the code has been checked on several compositions containing PETN, RDX, HMX, TNT, NTO. The error on the velocity of detonation is 3%. To enlarge the domain of validity of the code, organic peroxides have been considered. It is known that thermochemical simulation is in failure regarding compounds as simple as hydrogen peroxide. The computed velocity of detonation is 5720 m/s when shock planar impact gives 6150 m/s. The same discrepancy is found for TATP, with a calculated value at 5870 m/s when 5290 has been measured. Detonation velocity of TATP has been measured at two different densities. These velocities agree with other published values. A closer look at the enthalpy of formation of TATP has revealed that it comes from an article of 1932. Ab initio computations have given a totally different value, leading to better agreement with experiment.

Polymyxin susceptibility testing, interpretative breakpoints and resistance mechanisms: An update.

PubMed

Bakthavatchalam, Yamuna Devi; Pragasam, Agila Kumari; Biswas, Indranil; Veeraraghavan, Balaji

2018-03-01

Emerging multidrug-resistant (MDR) nosocomial pathogens are a great threat. Polymyxins, an old class of cationic polypeptide antibiotic, are considered as last-resort drugs in treating infections caused by MDR Gram-negative bacteria. Increased use of polymyxins in treating critically ill patients necessitates routine polymyxin susceptibility testing. However, susceptibility testing both of colistin and polymyxin B (PMB) is challenging. In this review, currently available susceptibility testing methods are briefly discussed. The multicomponent composition of colistin and PMB significantly influences susceptibility testing. In addition, poor diffusion in the agar medium, adsorption to microtitre plates and the synergistic effect of the surfactant polysorbate 80 with polymyxins have a great impact on the performance of susceptibility testing methods This review also describes recently identified chromosomal resistance mechanisms, including modification of lipopolysaccharide (LPS) with 4-amino-4-deoxy-l-arabinose (L-Ara4-N) and phosphoethanolamine (pEtN) resulting in alteration of the negative charge, as well as the plasmid-mediated colistin resistance determinants mcr-1, mcr-1.2, mcr-2 and mcr-3. Copyright © 2017 International Society for Chemotherapy of Infection and Cancer. Published by Elsevier Ltd. All rights reserved.

Gas chromatography/ion mobility spectrometry as a hyphenated technique for improved explosives detection and analysis

NASA Technical Reports Server (NTRS)

Mercado, AL; Marsden, Paul

1995-01-01

Ion Mobility Spectrometry (IMS) is currently being successfully applied to the problem of on-line trace detection of plastic and other explosives in airports and other facilities. The methods of sample retrieval primarily consist of batch sampling for particulate residue on a filter card for introduction into the IMS. The sample is desorbed into the IMS using air as the carrier and negative ions of the explosives are detected, some as an adduct with a reagent ion such as Cl(-). Based on studies and tests conducted by different airport authorities, this method seems to work well for low vapor pressure explosives such as RDX and PETN, as well as TNT that are highly adsorptive and can be found in nanogram quantities on contaminated surfaces. Recently, the changing terrorist threat and the adoption of new marking agents for plastic explosives has meant that the sample introduction and analysis capabilities of the IMS must be enhanced in order to keep up with other detector developments. The IMS has sufficient analytical resolution for a few threat compounds but the IMS Plasmogram becomes increasingly more difficult to interpret when the sample mixture gets more complex.

Shock Desensitization Effect in the STANAG 4363 Confined Explosive Component Water Gap Test

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lefrancois, A S; Lee, R S; Tarver, C M

2006-06-07

The Explosive Component Water Gap Test (ECWGT) in the Stanag 4363 has been recently investigated to assess the shock sensitivity of lead and booster components having a diameter less than 5 mm. For that purpose, Pentaerythritol Tetranitrate (PETN) based pellets having a height and diameter of 3 mm have been confined by a steel annulus of wall thickness 1-3.5 mm and with the same height as the pellet. 1-mm wall thickness makes the component more sensitive (larger gap). As the wall thickness is increased to 2-mm, the gap increases a lesser amount, but when the wall thickness is increased tomore » 3.5-mm a decrease in sensitivity is observed (smaller gap). This decrease of the water gap has been reproduced experimentally by many nations. Numerical simulations using Ignition and Growth model have been performed in this paper and have reproduced the experimental results for the steel confinement up to 2 mm thick and aluminum confinement. A stronger re-shock following the first input shock from the water is focusing on the axis due to the confinement. The double shock configuration is well-known to lead in some cases to shock desensitization.« less

Bonfire-safe low-voltage detonator

DOEpatents

Lieberman, M.L.

1988-07-01

A column of explosive in a low-voltage detonator which makes it bonfire-safe includes a first layer of an explosive charge of CP, or a primary explosive, and a second layer of a secondary organic explosive charge, such as PETN, which has a degradation temperature lower than the autoignition temperature of the CP or primary explosives. The first layer is composed of a pair of increments disposed in a bore of a housing of the detonator in an ignition region of the explosive column and adjacent to and in contact with an electrical ignition device at one end of the bore. The second layer is composed of a plurality of increments disposed in the housing bore in a transition region of the explosive column next to and in contact with the first layer on a side opposite from the ignition device. The first layer is loaded under a sufficient high pressure, 25 to 40 kpsi, to achieve ignition, whereas the second layer is loaded under a sufficient low pressure, about 10 kpsi, to allow occurrence of DDT. Each increment of the first and second layers has an axial length-to-diameter ratio of one-half. 2 figs.

Bonfire-safe low-voltage detonator

DOEpatents

Lieberman, Morton L.

1990-01-01

A column of explosive in a low-voltage detonator which makes it bonfire-safe includes a first layer of an explosive charge of CP, or a primary explosive, and a second layer of a secondary organic explosive charge, such as PETN, which has a degradation temperature lower than the autoignition temperature of the CP or primary explosives. The first layer is composed of a pair of increments disposed in a bore of a housing of the detonator in an ignition region of the explosive column and adjacent to and in contact with an electrical ignition device at one end of the bore. The second layer is composed of a plurality of increments disposed in the housing bore in a transition region of the explosive column next to and in contact with the first layer on a side opposite from the ignition device. The first layer is loaded under a sufficient high pressure, 25 to 40 kpsi, to achieve ignition, whereas the second layer is loaded under a sufficient low pressure, about 10 kpsi, to allow occurrence of DDT. Each increment of the first and second layers has an axial length-to-diameter ratio of one-half.

Laser machining of explosives

DOEpatents

Perry, Michael D.; Stuart, Brent C.; Banks, Paul S.; Myers, Booth R.; Sefcik, Joseph A.

2000-01-01

The invention consists of a method for machining (cutting, drilling, sculpting) of explosives (e.g., TNT, TATB, PETN, RDX, etc.). By using pulses of a duration in the range of 5 femtoseconds to 50 picoseconds, extremely precise and rapid machining can be achieved with essentially no heat or shock affected zone. In this method, material is removed by a nonthermal mechanism. A combination of multiphoton and collisional ionization creates a critical density plasma in a time scale much shorter than electron kinetic energy is transferred to the lattice. The resulting plasma is far from thermal equilibrium. The material is in essence converted from its initial solid-state directly into a fully ionized plasma on a time scale too short for thermal equilibrium to be established with the lattice. As a result, there is negligible heat conduction beyond the region removed resulting in negligible thermal stress or shock to the material beyond a few microns from the laser machined surface. Hydrodynamic expansion of the plasma eliminates the need for any ancillary techniques to remove material and produces extremely high quality machined surfaces. There is no detonation or deflagration of the explosive in the process and the material which is removed is rendered inert.

Organic nitrates: update on mechanisms underlying vasodilation, tolerance and endothelial dysfunction.

PubMed

Münzel, Thomas; Steven, Sebastian; Daiber, Andreas

2014-12-01

Given acutely, organic nitrates, such as nitroglycerin (GTN), isosorbide mono- and dinitrates (ISMN, ISDN), and pentaerythrityl tetranitrate (PETN), have potent vasodilator and anti-ischemic effects in patients with acute coronary syndromes, acute and chronic congestive heart failure and arterial hypertension. During long-term treatment, however, side effects such as nitrate tolerance and endothelial dysfunction occur, and therapeutic efficacy of these drugs rapidly vanishes. Recent experimental and clinical studies have revealed that organic nitrates per se are not just nitric oxide (NO) donors, but rather a quite heterogeneous group of drugs considerably differing for mechanisms underlying vasodilation and the development of endothelial dysfunction and tolerance. Based on this, we propose that the term nitrate tolerance should be avoided and more specifically the terms of GTN, ISMN and ISDN tolerance should be used. The present review summarizes preclinical and clinical data concerning organic nitrates. Here we also emphasize the consequences of chronic nitrate therapy on the supersensitivity of the vasculature to vasoconstriction and on the increased autocrine expression of endothelin. We believe that these so far rather neglected and underestimated side effects of chronic therapy with at least GTN and ISMN are clinically important. Copyright © 2014 Elsevier Inc. All rights reserved.

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

NASA Astrophysics Data System (ADS)

Shan, Tzu-Ray; Wixom, Ryan R.; Thompson, Aidan P.

2016-08-01

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed by coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. The formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.

Combined use of direct analysis in real-time/Orbitrap mass spectrometry and micro-Raman spectroscopy for the comprehensive characterization of real explosive samples.

PubMed

Bridoux, Maxime C; Schwarzenberg, Adrián; Schramm, Sébastien; Cole, Richard B

2016-08-01

Direct Analysis in Real Time (DART™) high-resolution Orbitrap™ mass spectrometry (HRMS) in combination with Raman microscopy was used for the detailed molecular level characterization of explosives including not only the charge but also the complex matrix of binders, plasticizers, polymers, and other possible organic additives. A total of 15 defused military weapons including grenades, mines, rockets, submunitions, and mortars were examined. Swabs and wipes were used to collect trace (residual) amounts of explosives and their organic constituents from the defused military weapons and micrometer-size explosive particles were transferred using a vacuum suction-impact collection device (vacuum impactor) from wipe and swap samples to an impaction plate made of carbon. The particles deposited on the carbon plate were then characterized using micro-Raman spectroscopy followed by DART-HRMS providing fingerprint signatures of orthogonal nature. The optical microscope of the micro-Raman spectrometer was first used to localize and characterize the explosive charge on the impaction plate which was then targeted for identification by DART-HRMS analysis in both the negative and positive modes. Raman spectra of the explosives TNT, RDX and PETN were acquired from micrometer size particles and characterized by the presence of their characteristic Raman bands obtained directly at the surface of the impaction plate nondestructively without further sample preparation. Negative mode DART-HRMS confirmed the types of charges contained in the weapons (mainly TNT, RDX, HMX, and PETN; either as individual components or as mixtures). These energetic compounds were mainly detected as deprotonated species [M-H](-), or as adduct [M + (35)Cl](-), [M + (37)Cl](-), or [M + NO3](-) anions. Chloride adducts were promoted in the heated DART reagent gas by adding chloroform vapors to the helium stream using an "in-house" delivery method. When the polarity was switched to positive mode, DART-HRMS revealed a very complex distribution of polymeric binders (mainly polyethylene glycols and polypropylene glycols), plasticizers (e.g., dioctyl sebacate, tributyl phosphate), as well as wax-like compounds whose structural features could not be precisely assigned. In positive mode, compounds were identified either as protonated molecules or ammonium adduct species. These results clearly demonstrate the complementarity of micro-Raman microscopy combined with DART-MS. The former technique provides structural information on the type of explosives present at the surface of the sample, whereas the latter provides not only a confirmation of the nature of the explosive charge but also useful additional information regarding the nature of the complex organic matrix of binders, plasticizers, polymers, oils, and potentially other organic additives and contaminants present in the sample. Combining these two techniques provides a powerful tool for the screening, comprehensive characterization, and differentiation of particulate explosive samples for forensic sciences and homeland security applications. Graphical Abstract Comprehensive characterization of explosive particles collected from swipe samples by micro-Raman and DART™-HRMS.

Improved detection of highly energetic materials traces on surfaces by standoff laser-induced thermal emission incorporating neural networks

NASA Astrophysics Data System (ADS)

Figueroa-Navedo, Amanda; Galán-Freyle, Nataly Y.; Pacheco-Londoño, Leonardo C.; Hernández-Rivera, Samuel P.

2013-05-01

Terrorists conceal highly energetic materials (HEM) as Improvised Explosive Devices (IED) in various types of materials such as PVC, wood, Teflon, aluminum, acrylic, carton and rubber to disguise them from detection equipment used by military and security agency personnel. Infrared emissions (IREs) of substrates, with and without HEM, were measured to generate models for detection and discrimination. Multivariable analysis techniques such as principal component analysis (PCA), soft independent modeling by class analogy (SIMCA), partial least squares-discriminant analysis (PLS-DA), support vector machine (SVM) and neural networks (NN) were employed to generate models, in which the emission of IR light from heated samples was stimulated using a CO2 laser giving rise to laser induced thermal emission (LITE) of HEMs. Traces of a specific target threat chemical explosive: PETN in surface concentrations of 10 to 300 ug/cm2 were studied on the surfaces mentioned. Custom built experimental setup used a CO2 laser as a heating source positioned with a telescope, where a minimal loss in reflective optics was reported, for the Mid-IR at a distance of 4 m and 32 scans at 10 s. SVM-DA resulted in the best statistical technique for a discrimination performance of 97%. PLS-DA accurately predicted over 94% and NN 88%.

Design Considerations for a Portable Raman Probe Spectrometer for Field Forensics

DOE PAGES

Kelly, James F.; Blake, Thomas A.; Bernacki, Bruce E.; ...

2012-01-01

Raman spectroscopy has been shown to be a viable method for explosives detection. Currently most forensic Raman systems are either large, powerful instruments for laboratory experiments or handheld instruments forin situpoint detection. We have chosen to examine the performance of certain benchtop Raman probe systems with the goal of developing an inexpensive, portable system that could be used to operate in a field forensics laboratory to examine explosives-related residues or samples. To this end, a rugged, low distortion line imaging dispersive Raman spectrograph was configured to work at 830 nm laser excitation and was used to determine whether the compositionmore » of thin films of plastic explosives or small (e.g., ≤10 μm) particles of RDX or other explosives or oxidizers can be detected, identified, and quantified in the field. With 300 mW excitation energy, concentrations of RDX and PETN can be detected and reconstructed in the case of thin Semtex smears, but further work is needed to push detection limits of areal dosages to the ~1μg/cm 2level. We describe the performance of several probe/spectrograph combinations and show preliminary data for particle detection, calibration and detection linearity for mixed compounds, and so forth.« less

Possibility of the detection and identification of substance at long distance at using broad THz pulse

NASA Astrophysics Data System (ADS)

Trofimov, Vyacheslav A.; Varentsova, Svetlana A.; Trofimov, Vladislav V.

2014-10-01

The spectral properties of THz pulses containing a few cycles reflected from a flat metallic mirror placed at long distance about 3.5 meters from the parabolic mirror are investigated. The samples for analysis were placed before this mirror. Measurements were provided at room temperature of about 18-20° C and humidity of about 70%. The aim of investigation was the detection of a substance under real conditions. At the present time our measurements contain features of both transmission and reflection modes. This leads to a strong modulation of the spectrum and makes difficulties for identification. As samples for our current research we used several neutral substances: paper layers, a thick paper bag, chocolate and cookies. The first problem deals with the detection of common and mismatched spectral properties of samples with paper layers, a thick paper bag and explosives. HMX, PETN and RDX were used as explosive samples. The dependence of the accuracy of identification of samples with paper layers and a thick bag is studied when using short transmitted THz signals with opposite absolute phases as calibration signals. Common and mismatched spectral features of neutral substances: chocolate, cookies and drugs MA, MDMA were investigated by modified integral criteria as well.

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

DOE PAGES

Shan, Tzu -Ray; Wixom, Ryan R.; Thompson, Aidan P.

2016-08-01

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed bymore » coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. Furthermore, the formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.« less

Shock Initiation of Secondary Explosives by MicroSlapper

NASA Astrophysics Data System (ADS)

Mendes, Ricardo; Campos, Jose; Plaksin, Igor; Ribeiro, Jose

2001-06-01

Using the well known Exploding Foil Initiator (EFI) also called slapper detonator the shock to Detonation Wave (DW) transition in a low dense secondary explosive like PETN and RDX is presented in this study. The EFI formed by a capacitor with capacity up to 0.2μF charged until 3kV was used to burst copper bridges with 0.3x0.3mm and 0.4x0.3mm with 5μm of thickness, and to accelerate Kapton flyer plates with 25μm of thickness until 5mm/μs. The process of Shock to Detonation Transition (SDT) in explosive samples with 5mm of diameter by 10mm of height was characterized by an optical method based on 64 optical fibbers ribbon (250mm of diameter each fibber) connected to a fast electronic streak camera. The obtained results, (x,t) diagrams, with 1ns resolution, show continuously the shock to detonation transition regime and allowed the evaluation of the detonation velocity and the detonation wave front curvature. In that regime DW propagation presents the oscillations in detonation velocity. The results also show the influence of the flyer plate velocity and the initial density of the explosive sample in the process of SDT and front oscillations.

Molecular simulations of Hugoniots of detonation product mixtures at chemical equilibrium: Microscopic calculation of the Chapman-Jouguet state

NASA Astrophysics Data System (ADS)

Bourasseau, Emeric; Dubois, Vincent; Desbiens, Nicolas; Maillet, Jean-Bernard

2007-08-01

In this work, we used simultaneously the reaction ensemble Monte Carlo (ReMC) method and the adaptive Erpenbeck equation of state (AE-EOS) method to directly calculate the thermodynamic and chemical equilibria of mixtures of detonation products on the Hugoniot curve. The ReMC method [W. R. Smith and B. Triska, J. Chem. Phys. 100, 3019 (1994)] allows us to reach the chemical equilibrium of a reacting mixture, and the AE-EOS method [J. J. Erpenbeck, Phys. Rev. A 46, 6406 (1992)] constrains the system to satisfy the Hugoniot relation. Once the Hugoniot curve of the detonation product mixture is established, the Chapman-Jouguet (CJ) state of the explosive can be determined. A NPT simulation at PCJ and TCJ is then performed in order to calculate direct thermodynamic properties and the following derivative properties of the system using a fluctuation method: calorific capacities, sound velocity, and Grüneisen coefficient. As the chemical composition fluctuates, and the number of particles is not necessarily constant in this ensemble, a fluctuation formula has been developed to take into account the fluctuations of mole number and composition. This type of calculation has been applied to several usual energetic materials: nitromethane, tetranitromethane, hexanitroethane, PETN, and RDX.

Molecular simulations of Hugoniots of detonation product mixtures at chemical equilibrium: microscopic calculation of the Chapman-Jouguet state.

PubMed

Bourasseau, Emeric; Dubois, Vincent; Desbiens, Nicolas; Maillet, Jean-Bernard

2007-08-28

In this work, we used simultaneously the reaction ensemble Monte Carlo (ReMC) method and the adaptive Erpenbeck equation of state (AE-EOS) method to directly calculate the thermodynamic and chemical equilibria of mixtures of detonation products on the Hugoniot curve. The ReMC method [W. R. Smith and B. Triska, J. Chem. Phys. 100, 3019 (1994)] allows us to reach the chemical equilibrium of a reacting mixture, and the AE-EOS method [J. J. Erpenbeck, Phys. Rev. A 46, 6406 (1992)] constrains the system to satisfy the Hugoniot relation. Once the Hugoniot curve of the detonation product mixture is established, the Chapman-Jouguet (CJ) state of the explosive can be determined. A NPT simulation at P(CJ) and T(CJ) is then performed in order to calculate direct thermodynamic properties and the following derivative properties of the system using a fluctuation method: calorific capacities, sound velocity, and Gruneisen coefficient. As the chemical composition fluctuates, and the number of particles is not necessarily constant in this ensemble, a fluctuation formula has been developed to take into account the fluctuations of mole number and composition. This type of calculation has been applied to several usual energetic materials: nitromethane, tetranitromethane, hexanitroethane, PETN, and RDX.

Aspects of the Application of Cavity Enhanced Spectroscopy to Nitrogen Oxides Detection

PubMed Central

Wojtas, Jacek; Mikolajczyk, Janusz; Bielecki, Zbigniew

2013-01-01

This article presents design issues of high-sensitive laser absorption spectroscopy systems for nitrogen oxides (NOx) detection. Examples of our systems and their investigation results are also described. The constructed systems use one of the most sensitive methods, cavity enhanced absorption spectroscopy (CEAS). They operate at different wavelength ranges using a blue—violet laser diode (410 nm) as well as quantum cascade lasers (5.27 μm and 4.53 μm). Each of them is configured as a one or two channel measurement device using, e.g., time division multiplexing and averaging. During the testing procedure, the main performance features such as detection limits and measurements uncertainties have been determined. The obtained results are 1 ppb NO2, 75 ppb NO and 45 ppb N2O. For all systems, the uncertainty of concentration measurements does not exceed a value of 13%. Some experiments with explosives are also discussed. A setup equipped with a concentrator of explosives vapours was used. The detection method is based either on the reaction of the sensors to the nitrogen oxides directly emitted by the explosives or on the reaction to the nitrogen oxides produced during thermal decomposition of explosive vapours. For TNT, PETN, RDX and HMX a detection limit better than 1 ng has been achieved. PMID:23752566

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shan, Tzu -Ray; Wixom, Ryan R.; Thompson, Aidan P.

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed bymore » coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. Furthermore, the formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.« less

Detection of explosives using negative ion mobility spectrometry in air based on dopant-assisted thermal ionization.

PubMed

Shahraki, Hassan; Tabrizchi, Mahmoud; Farrokhpor, Hossein

2018-05-26

The ionization source is an essential component of most explosive detectors based on negative ion mobility spectrometry. Conventional ion sources suffer from such inherent limitations as special safety regulations on radioactive sources or generating interfering ions (for non-radioactive sources) such as corona discharge operating in the air. In this study, a new negative ion source is introduced for ion mobility spectrometry that is based on thermal ionization and operates in the air, applicable to explosives detection. Our system consists of a heating filament powered by an isolated power supply connected to negative high voltage. The ionization is assisted by doping chlorinated compounds in the gas phase using chlorinated hydrocarbons in contact with the heating element to yield Cl - reactant ions. Several chlorinated hydrocarbons are evaluated as the reagent chemicals for providing Cl- reactant ions, of which CCl 4 is identified as the best ionizing reagent. The ion source is evaluated by recording the ion mobility spectra of common explosives, including TNT, RDX, and PETN in the air. A detection limit of 150 pg is obtained for TNT. Compared to other ionization sources, the new source is found to be low-cost, simple, and long-lived, making it suited to portable explosives detection devices. Copyright © 2018 Elsevier B.V. All rights reserved.

Advanced recognition of explosives in traces on polymer surfaces using LIBS and supervised learning classifiers.

PubMed

Serrano, Jorge; Moros, Javier; Sánchez, Carlos; Macías, Jorge; Laserna, J Javier

2014-01-02

The large similarity existing in the spectral emissions collected from organic compounds by laser-induced breakdown spectroscopy (LIBS) is a limiting factor for the use of this technology in the real world. Specifically, among the most ambitious challenges of today's LIBS involves the recognition of an organic residue when neglected on the surface of an object of identical nature. Under these circumstances, the development of an efficient algorithm to disclose the minute differences within this highly complex spectral information is crucial for a realistic application of LIBS in countering explosive threats. An approach cemented on scatter plots of characteristic emission features has been developed to identify organic explosives when located on polymeric surfaces (teflon, nylon and polyethylene). By using selected spectral variables, the approach allows to design a concise classifier for alerting when one of four explosives (DNT, TNT, RDX and PETN) is present on the surface of the polymer. Ordinary products (butter, fuel oil, hand cream, olive oil and motor oil) cause no confusion in the decisions taken by the classifier. With rates of false negatives and false positives below 5%, results demonstrate that the classification algorithm enables to label residues according to their harmful nature in the most demanding scenario for a LIBS sensor. Copyright © 2013 Elsevier B.V. All rights reserved.

Manipulating explosive sensitivity through structural modifications in a nitrate ester system

NASA Astrophysics Data System (ADS)

Manner, Virginia

2017-06-01

Understanding how condensed phase effects influence sensitivity is essential for developing next generation insensitive high explosives. However, the ability to predictably manipulate explosive sensitivity remains an elusive goal. Explosive sensitivity has been suggested to be governed by multiple factors, from intramolecular effects such as bond dissociation energy, oxygen balance, and the electrostatic potential of reactive functional groups, to larger scale effects, such as crystal structure and hot spot formation. We have developed derivatives of the explosive pentaerythritol tetranitrate (PETN) and examined them experimentally and theoretically, in order to better understand which properties influence sensitivity. With this molecular framework, we can evaluate how small changes to the structure of the molecule influence qualities such as oxygen balance, heat of formation, heat capacity, compressibility, crystal packing, and hydrogen bonding, through techniques such as differential scanning calorimetry, x-ray crystallography, and atomistic simulation. We have also used small-scale sensitivity testing as an initial tool to screen for large and consistent differences in handling sensitivity. We will discuss the many factors that contribute to sensitivity in this series of systematically-modified molecules as well as in existing well-studied explosive systems, such as triaminotrinitrobenzene (TATB) and nitroglycerin (NG). In collaboration with: Thomas Myers, Marc Cawkwell, Edward Kober, Bryce Tappan, Geoffrey Brown, Mary Sandstrom, LOS ALAMOS NATL LAB.

Explosive vapor detection payload for small robots

NASA Astrophysics Data System (ADS)

Stimac, Phil J.; Pettit, Michael; Wetzel, John P.; Haas, John W.

2013-05-01

Detection of explosive hazards is a critical component of enabling and improving operational mobility and protection of US Forces. The Autonomous Mine Detection System (AMDS) developed by the US Army RDECOM CERDEC Night Vision and Electronic Sensors Directorate (NVESD) is addressing this challenge for dismounted soldiers. Under the AMDS program, ARA has developed a vapor sampling system that enhances the detection of explosive residues using commercial-off-the-shelf (COTS) sensors. The Explosives Hazard Trace Detection (EHTD) payload is designed for plug-and-play installation and operation on small robotic platforms, addressing critical Army needs for more safely detecting concealed or exposed explosives in areas such as culverts, walls and vehicles. In this paper, we describe the development, robotic integration and performance of the explosive vapor sampling system, which consists of a sampling "head," a vapor transport tube and an extendable "boom." The sampling head and transport tube are integrated with the boom, allowing samples to be collected from targeted surfaces up to 7-ft away from the robotic platform. During sample collection, an IR lamp in the sampling head is used to heat a suspected object/surface and the vapors are drawn through the heated vapor transport tube to an ion mobility spectrometer (IMS) for detection. The EHTD payload is capable of quickly (less than 30 seconds) detecting explosives such as TNT, PETN, and RDX at nanogram levels on common surfaces (brick, concrete, wood, glass, etc.).

Direct detection of RDX vapor using a conjugated polymer network.

PubMed

Gopalakrishnan, Deepti; Dichtel, William R

2013-06-05

1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) is a principal component of plastic explosives used in acts of terrorism and within improvised explosive devices, among others. Approaches to detect RDX compatible with remote, "stand-off" sampling that do not require preconcentration strategies, such as the swabs commonly employed in airports, will benefit military and civilian security. Such detection remains a significant challenge because RDX is 10(3) less volatile than 1,3,5-trinitrotoluene (TNT), corresponding to a parts-per-trillion vapor pressure under ambient conditions. Therefore, while fluorescence quenching of conjugated polymers is sufficiently sensitive to detect TNT vapors, RDX vapor detection is undemonstrated. Here we report a cross-linked phenylene vinylene polymer network whose fluorescence is quenched by trace amounts of RDX introduced from solution or the vapor phase. Fluorescence quenching is reduced, but remains significant, when partially degraded RDX is employed, suggesting that the polymer responds to RDX itself. The polymer network also responds to TNT and PETN similarly introduced from solution or the vapor phase. Pure solvents, volatile amines, and the outgassed vapors from lipstick or sunscreen do not quench polymer fluorescence. The established success of TNT sensors based on fluorescence quenching makes this a material of interest for real-world explosive sensors and will motivate further interest in cross-linked polymers and framework materials for sensing applications.

Effectiveness of laser sources for contactless sampling of explosives

NASA Astrophysics Data System (ADS)

Akmalov, Artem E.; Chistyakov, Alexander A.; Kotkovskii, Gennadii E.

2016-05-01

A mass-spectrometric study of photo processes initiated by ultraviolet (UV) laser radiation in explosives adsorbed on metal and dielectric substrates has been performed. A calibrated quadrupole mass spectrometer was used to determine a value of activation energy of desorption and a quantity of explosives desorbed by laser radiation. A special vacuumoptical module was elaborated and integrated into a vacuum mass-spectrometric system to focus the laser beam on a sample. It has been shown that the action of nanosecond laser radiation set at q= 107 - 108 W/cm2, λ=266 nm on adsorbed layers of molecules of trinitrotoluene (TNT ) and pentaerytritoltetranitrate (PETN) leads not only to an effective desorption, but also to the non-equilibrium dissociation of molecules with the formation of nitrogen oxide NO. The cyclotrimethylenetrinitramine (RDX) dissociation products are observed only at high laser intensities (q> 109 W/cm2) thus indicating the thermal nature of dissociation, whereas desorption of RDX is observed even at q> 107 W/cm2 from all substrates. Desorption is not observed for cyclotetramethylenetetranitramine (HMX) under single pulse action: the dissociation products NO and NO2 are registered only, whereas irradiation at 10Hz is quite effective for HMX desorption. The results clearly demonstrate a high efficiency of nanosecond laser radiation with λ = 266 nm, q ~ 107 - 108 W/cm2, Epulse= 1mJ for desorption of molecules of explosives from various surfaces.

Direct Analysis in Real Time Mass Spectrometry of Potential By-Products from Homemade Nitrate Ester Explosive Synthesis

PubMed Central

Sisco, Edward; Forbes, Thomas P.

2016-01-01

This work demonstrates the coupling of direct analysis in real time (DART) ionization with time-of-flight mass spectrometry (MS) in an off-axis configuration for the trace detection and analysis of potential partially nitrated and dimerized by-products of homemade nitrate ester explosive synthesis. Five compounds relating to the synthesis of nitroglycerin (NG) and pentaerythritol tetranitrate (PETN) were examined. Deprotonated ions and adducts with molecular oxygen, nitrite, and nitrate were observed in the mass spectral responses of these compounds. A global optimum temperature of 350 °C for the by-products investigated here, enabled single nanogram to sub nanogram trace detection. Matrix effects were examined through a series of mixtures containing one or more compounds (sugar alcohol precursors, by-products, and/or explosives) across a range of mass loadings. The explosives MS responses experienced competitive ionization in the presence of all by-products. The magnitude of this influence corresponded to both the degree of by-product nitration and the relative mass loading of the by-product to the explosive. This work provides a characterization of potential by-products from homemade nitrate ester synthesis, including matrix effects and potential challenges that might arise from the trace detection of homemade explosives (HMEs) containing impurities. Detection and understanding of HME impurities and complex mixtures may provide valuable information for the screening and sourcing of homemade nitrate ester explosives. PMID:26838397

New directions in the science and technology of advanced sheet explosive formulations and the key energetic materials used in the processing of sheet explosives: Emerging trends.

PubMed

Talawar, M B; Jangid, S K; Nath, T; Sinha, R K; Asthana, S N

2015-12-30

This review presents the work carried out by the international community in the area of sheet explosive formulations and its applications in various systems. The sheet explosive is also named as PBXs and is a composite material in which solid explosive particles like RDX, HMX or PETN are dispersed in a polymeric matrix, forms a flexible material that can be rolled/cut into sheet form which can be applied to any complex contour. The designed sheet explosive must possess characteristic properties such as flexible, cuttable, water proof, easily initiable, and safe handling. The sheet explosives are being used for protecting tanks (ERA), light combat vehicle and futuristic infantry carrier vehicle from different attacking war heads etc. Besides, sheet explosives find wide applications in demolition of bridges, ships, cutting and metal cladding. This review also covers the aspects such as risks and hazard analysis during the processing of sheet explosive formulations, effect of ageing on sheet explosives, detection and analysis of sheet explosive ingredients and the R&D efforts of Indian researchers in the development of sheet explosive formulations. To the best of our knowledge, there has been no review article published in the literature in the area of sheet explosives. Copyright © 2015 Elsevier B.V. All rights reserved.

Determining the effects of routine fingermark detection techniques on the subsequent recovery and analysis of explosive residues on various substrates.

PubMed

King, Sam; Benson, Sarah; Kelly, Tamsin; Lennard, Chris

2013-12-10

An offender who has recently handled bulk explosives would be expected to deposit latent fingermarks that are contaminated with explosive residues. However, fingermark detection techniques need to be applied in order for these fingermarks to be detected and recorded. Little information is available in terms of how routine fingermark detection methods impact on the subsequent recovery and analysis of any explosive residues that may be present. If an identifiable fingermark is obtained and that fingermark is found to be contaminated with a particular explosive then that may be crucial evidence in a criminal investigation (including acts of terrorism involving improvised explosive devices). The principal aims of this project were to investigate: (i) the typical quantities of explosive material deposited in fingermarks by someone who has recently handled bulk explosives; and (ii) the effects of routine fingermark detection methods on the subsequent recovery and analysis of explosive residues in such fingermarks. Four common substrates were studied: paper, glass, plastic (polyethylene plastic bags), and metal (aluminium foil). The target explosive compounds were 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), as well as chlorate and nitrate ions. Recommendations are provided in terms of the application of fingermark detection methods on surfaces that may contain explosive residues. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Selective spectrophotometric determination of TNT using a dicyclohexylamine-based colorimetric sensor.

PubMed

Erçağ, Erol; Uzer, Ayşem; Apak, Reşat

2009-05-15

Because of the extremely heterogeneous distribution of explosives in contaminated soils, on-site colorimetric methods are efficient tools to assess the nature and extent of contamination. To meet the need for rapid and low-cost chemical sensing of explosive traces or residues in soil and post-blast debris, a colorimetric absorption-based sensor for trinitrotoluene (TNT) determination has been developed. The charge-transfer (CT) reagent (dicyclohexylamine, DCHA) is entrapped in a polyvinylchloride (PVC) polymer matrix plasticised with dioctylphtalate (DOP), and moulded into a transparent sensor membrane sliced into test strips capable of sensing TNT showing an absorption maximum at 530 nm when placed in a 1-mm spectrophotometer cell. The sensor gave a linear absorption response to 5-50 mg L(-1) TNT solutions in 30% aqueous acetone with limit of detection (LOD): 3 mg L(-1). The sensor is only affected by tetryl, but not by RDX, pentaerythritoltetranitrate (PETN), dinitrotoluene (DNT), and picric acid. The proposed method was statistically validated for TNT assay against high performance liquid chromatography (HPLC) using a standard sample of Comp B. The developed sensor was relatively resistant to air and water, was of low-cost and high specificity, gave a rapid and reproducible response, and was suitable for field use of TNT determination in both dry and humid soil and groundwater with a portable colorimeter.

Indirect ignition of energetic materials with laser-driven flyer plates.

PubMed

Dean, Steven W; De Lucia, Frank C; Gottfried, Jennifer L

2017-01-20

The impact of laser-driven flyer plates on energetic materials CL-20, PETN, and TATB has been investigated. Flyer plates composed of 25 μm thick Al were impacted into the energetic materials at velocities up to 1.3 km/s. The flyer plates were accelerated by means of an Nd:YAG laser pulse. The laser pulse generates rapidly expanding plasma between the flyer plate foil and the substrate to which it is adhered. As the plasma grows, a section of the metal foil is ejected at high speed, forming the flyer plate. The velocity of the flyer plate was determined using VISAR, time of flight, and high-speed video. The response of the energetic material to impact was determined by light emission recorded by an infrared-sensitive photodiode. Following post-impact analysis of the impacted energetic material, it was hypothesized that the light emitted by the material after impact is not due to the impact of the flyer itself but rather is caused by the decomposition of energetic material ejected (via the shock of flyer plate impact) into a cloud of hot products generated during the launch of the flyer plate. This hypothesis was confirmed through schlieren imaging of a flyer plate launch, clearly showing the ejection of hot gases and particles from the region surrounding the flyer plate launch and the burning of the ejected energetic material particles.

Jack Rabbit Pretest Shadowplate Drawings For TATB IHE Model Development

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hart, M M; McDaniel, D W

The Jack Rabbit Pretest (PT) series consisted of 5 focused hydrodynamic experiments 2021E PT3, PT4, PT5, PT6, and PT7. They were fired in March and April of 2008 at the Contained Firing Facility, Site 300, Lawrence Livermore National Laboratory, Livermore, California. These experiments measured deadzone formation and impulse gradients created during the detonation of TATB based insensitive high explosive. When setting up computer simulations of the Jack Rabbit Pretest series, the modeler or code developer can execute simulations with increasing degrees of refinement using detail found in the shadowplate design. The easiest way to get started is by treating themore » shadowplate in each experiment as a monolithic homogeneous piece of stainless steel. The simulation of detonation would begin as a point initiation below the center, bottom surface of the shadowplate. The detonation running through the ultrafine TATB booster can be simulated using program burn and then switched over to a reactive flow detonation model as the detonation front crosses the boundary into the main charge LX-17 IHE. A modeler wanting to further refine the simulation and progression of shock through the shadowplate can use the more detailed shadowplate design information presented in this document. The source drawings are included in Appendix A of this document. Their titles and drawing numbers are listed. Each experiment's shadowplate consists of two major components. A 303 stainless steel shape that defines the outer dimensions of shadowplate and a cylindrical 303 stainless steel detonator housing that is located in a closely machined pocket in the shape. The SIMPLE ASSY drawing accurately represents the dimensions of the outer shape, it's machined cylindrical pocket, and detonator body which is treated as a monolithic, homogeneous piece of stainless steel. The detonator body cross section shows an accurately dimensioned void where the slapper flyer barrel, LX-16 (pressed PETN) pellet, and pellet can flyer barrel are located. The FULL ASSY drawing accurately represents the dimensions of the outer shadowplate shape and it's machined pocket. The detonator dimensions and materials are detailed in cross section and exploded view. All diameters, thicknesses, and materials are called out in the drawing. You will notice that the detonator includes a multilayer slapper assembly with two layers of electrically insulating Kapton sandwiching the copper foil bridge circuit. The Kapton insulated circuit is sandwiched between two thin stainless steel sheets. This slapper assembly is secured to the detonator body with two screws. There is a 0.25 mm gap between the slapper assembly and the outer shadowplate shape. The stainless steel detonator body contains an off-center titanium wheel. This titanium wheel is secured to the detonator body with one screw and two pins to maintain position and orientation of the pellet can assembly in the center of the detonator body. The titanium wheel contains a tantalum/tungsten washer and pellet can assembly. The pellet can assembly consists of a pressed LX-16 initiator pellet contained in an extruded aluminum foil can. It may be useful for the modeler to include some of the details of the shadowplate and detonator design to further refine simulations of the Jack Rabbit Pretest experiments. These details may be relevant to the progression of shock originating from the PETN initiation pellet and ultrafine TATB booster that propagates through the shadowplate.« less

Results, meta-analysis and a first evaluation of UNOxR, the urinary nitrate-to-nitrite molar ratio, as a measure of nitrite reabsorption in experimental and clinical settings.

PubMed

Tsikas, Dimitrios; Hanff, Erik; Bollenbach, Alexander; Kruger, Ruan; Pham, Vu Vi; Chobanyan-Jürgens, Kristine; Wedekind, Dirk; Arndt, Tanja; Jörns, Anne; Berbée, Jimmy F P; Princen, Hans M G; Lücke, Thomas; Mariotti, François; Huneau, Jean-François; Ückert, Stefan; Frölich, Jürgen C; Lenzen, Sigurd

2018-05-04

We recently found that renal carbonic anhydrase (CA) is involved in the reabsorption of inorganic nitrite (NO 2 - ), an abundant reservoir of nitric oxide (NO) in tissues and cells. Impaired NO synthesis in the endothelium and decreased NO bioavailability in the circulation are considered major contributors to the development and progression of renal and cardiovascular diseases in different conditions including diabetes. Isolated human and bovine erythrocytic CAII and CAIV can convert nitrite to nitrous acid (HONO) and its anhydride N 2 O 3 which, in the presence of thiols (RSH), are further converted to S-nitrosothiols (RSNO) and NO. Thus, CA may be responsible both for the homeostasis of nitrite and for its bioactivation to RSNO/NO. We hypothesized that enhanced excretion of nitrite in the urine may contribute to NO-related dysfunctions in the renal and cardiovascular systems, and proposed the urinary nitrate-to-nitrite molar ratio, i.e., U NOx R, as a measure of renal CA-dependent excretion of nitrite. Based on results from clinical and experimental animal studies, here, we report on a first evaluation of U NOx R. We determined U NOx R values in preterm neonates, healthy children, and adults, in children suffering from type 1 diabetes mellitus (T1DM) or Duchenne muscular dystrophy (DMD), in elderly subjects suffering from chronic rheumatic diseases, type 2 diabetes mellitus (T2DM), coronary artery disease (CAD), or peripheral arterial occlusive disease (PAOD). We also determined U NOx R values in healthy young men who ingested isosorbide dinitrate (ISDN), pentaerythrityl tetranitrate (PETN), or inorganic nitrate. In addition, we tested the utility of U NOx R in two animal models, i.e., the LEW.1AR1-iddm rat, an animal model of human T1DM, and the APOE*3-Leiden.CETP mice, a model of human dyslipidemia. Mean U NOx R values were lower in adult patients with rheumatic diseases (187) and in T2DM patients of the DALI study (74) as compared to healthy elderly adults (660) and healthy young men (1500). The intra- and inter-variabilities of U NOx R were of the order of 50% in young and elderly healthy subjects. U NOx R values were lower in black compared to white boys (314 vs. 483, P = 0.007), which is in line with reported lower NO bioavailability in black ethnicity. Mean U NOx R values were lower in DMD (424) compared to healthy (730) children, but they were higher in T1DM children (1192). ISDN (3 × 30 mg) decreased stronger U NOx R compared to PETN (3 × 80 mg) after 1 day (P = 0.046) and after 5 days (P = 0.0016) of oral administration of therapeutically equivalent doses. In healthy young men who ingested NaNO 3 (0.1 mmol/kg/d), U NOx R was higher than in those who ingested the same dose of NaCl (1709 vs. 369). In LEW.1AR1-iddm rats, mean U NOx R values were lower than in healthy rats (198 vs. 308) and comparable to those in APOE*3-Leiden.CETP mice (151).

The application of single particle aerosol mass spectrometry for the detection and identification of high explosives and chemical warfare agents

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martin, Audrey Noreen

2006-01-01

Single Particle Aerosol Mass Spectrometry (SPAMS) was evaluated as a real-time detection technique for single particles of high explosives. Dual-polarity time-of-flight mass spectra were obtained for samples of 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitro-1,3,5-triazinane (RDX), and pentaerythritol tetranitrate (PETN); peaks indicative of each compound were identified. Composite explosives, Comp B, Semtex 1A, and Semtex 1H were also analyzed, and peaks due to the explosive components of each sample were present in each spectrum. Mass spectral variability with laser fluence is discussed. The ability of the SPAMS system to identify explosive components in a single complex explosive particle (~1 pg) without the need formore » consumables is demonstrated. SPAMS was also applied to the detection of Chemical Warfare Agent (CWA) simulants in the liquid and vapor phases. Liquid simulants for sarin, cyclosarin, tabun, and VX were analyzed; peaks indicative of each simulant were identified. Vapor phase CWA simulants were adsorbed onto alumina, silica, Zeolite, activated carbon, and metal powders which were directly analyzed using SPAMS. The use of metal powders as adsorbent materials was especially useful in the analysis of triethyl phosphate (TEP), a VX stimulant, which was undetectable using SPAMS in the liquid phase. The capability of SPAMS to detect high explosives and CWA simulants using one set of operational conditions is established.« less

Direct analysis in real time mass spectrometry of potential by-products from homemade nitrate ester explosive synthesis.

PubMed

Sisco, Edward; Forbes, Thomas P

2016-04-01

This work demonstrates the coupling of direct analysis in real time (DART) ionization with time-of-flight mass spectrometry (MS) in an off-axis configuration for the trace detection and analysis of potential partially nitrated and dimerized by-products of homemade nitrate ester explosive synthesis. Five compounds relating to the synthesis of nitroglycerin (NG) and pentaerythritol tetranitrate (PETN) were examined. Deprotonated ions and adducts with molecular oxygen, nitrite, and nitrate were observed in the mass spectral responses of these compounds. A global optimum temperature of 350 °C for the by-products investigated here enabled single nanogram to sub nanogram trace detection. Matrix effects were examined through a series of mixtures containing one or more compounds (sugar alcohol precursors, by-products, and/or explosives) across a range of mass loadings. The explosives MS responses experienced competitive ionization in the presence of all by-products. The magnitude of this influence corresponded to both the degree of by-product nitration and the relative mass loading of the by-product to the explosive. This work provides a characterization of potential by-products from homemade nitrate ester synthesis, including matrix effects and potential challenges that might arise from the trace detection of homemade explosives (HMEs) containing impurities. Detection and understanding of HME impurities and complex mixtures may provide valuable information for the screening and sourcing of homemade nitrate ester explosives. Published by Elsevier B.V.

Detonation equation of state at LLNL, 1995. Revision 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Souers, P.C.; Wu, B.; Haselman, L.C. Jr.

1996-02-01

JWL`s and 1-D Look-up tables are shown to work for ``one-track`` experiments like cylinder shots and the expanding sphere. They fail for ``many-track`` experiments like the compressed sphere. As long as the one-track experiment has dimensions larger than the explosive`s reaction zone and the explosive is near-ideal, a general JWL with R{sub 1} = 4.5 and R{sub 2} = 1.5 can be constructed, with both {omega} and E{sub o} being calculated from thermochemical codes. These general JWL`s allow comparison between various explosives plus recalculation of the JWL for different densities. The Bigplate experiment complements the cylinder test by providing continuousmore » oblique angles of shock incidence from 0{degrees} to 70{degrees}. Explosive reaction zone lengths are determined from metal plate thicknesses, extrapolated run-to-detonation distances, radius size effects and detonation front curvature. Simple theories of the cylinder test, Bigplate, the cylinder size effect and detonation front curvature are given. The detonation front lag at the cylinder edge is shown to be proportional to the half-power of the reaction zone length. By calibrating for wall blow-out, a full set of reaction zone lengths from PETN to ANFO are obtained. The 1800--2100 K freezing effect is shown to be caused by rapid cooling of the product gases. Compiled comparative data for about 80 explosives is listed. Ten Chapters plus an Appendix.« less

Detection of microscopic particles present as contaminants in latent fingerprints by means of synchrotron radiation-based Fourier transform infra-red micro-imaging.

PubMed

Banas, A; Banas, K; Breese, M B H; Loke, J; Heng Teo, B; Lim, S K

2012-08-07

Synchrotron radiation-based Fourier transform infra-red (SR-FTIR) micro-imaging has been developed as a rapid, direct and non-destructive technique. This method, taking advantage of the high brightness and small effective source size of synchrotron light, is capable of exploring the molecular chemistry within the microstructures of microscopic particles without their destruction at high spatial resolutions. This is in contrast to traditional "wet" chemical methods, which, during processing for analysis, often caused destruction of the original samples. In the present study, we demonstrate the potential of SR-FTIR micro-imaging as an effective way to accurately identify microscopic particles deposited within latent fingerprints. These particles are present from residual amounts of materials left on a person's fingers after handling such materials. Fingerprints contaminated with various types of powders, creams, medications and high explosive materials (3-nitrooxy-2,2-bis(nitrooxymethyl)propyl nitrate (PETN), 1,3,5-trinitro-1,3,5-triazinane (RDX), 2-methyl-1,3,5-trinitrobenzene (TNT)) deposited on various - daily used - substrates have been analysed herein without any further sample preparation. A non-destructive method for the transfer of contaminated fingerprints from hard-to-reach areas of the substrates to the place of analysis is also presented. This method could have a significant impact on forensic science and could dramatically enhance the amount of information that can be obtained from the study of fingerprints.

Recognition of explosives fingerprints on objects for courier services using machine learning methods and laser-induced breakdown spectroscopy.

PubMed

Moros, J; Serrano, J; Gallego, F J; Macías, J; Laserna, J J

2013-06-15

During recent years laser-induced breakdown spectroscopy (LIBS) has been considered one of the techniques with larger ability for trace detection of explosives. However, despite of the high sensitivity exhibited for this application, LIBS suffers from a limited selectivity due to difficulties in assigning the molecular origin of the spectral emissions observed. This circumstance makes the recognition of fingerprints a latent challenging problem. In the present manuscript the sorting of six explosives (chloratite, ammonal, DNT, TNT, RDX and PETN) against a broad list of potential harmless interferents (butter, fuel oil, hand cream, olive oil, …), all of them in the form of fingerprints deposited on the surfaces of objects for courier services, has been carried out. When LIBS information is processed through a multi-stage architecture algorithm built from a suitable combination of 3 learning classifiers, an unknown fingerprint may be labeled into a particular class. Neural network classifiers trained by the Levenberg-Marquardt rule were decided within 3D scatter plots projected onto the subspace of the most useful features extracted from the LIBS spectra. Experimental results demonstrate that the presented algorithm sorts fingerprints according to their hazardous character, although its spectral information is virtually identical in appearance, with rates of false negatives and false positives not beyond of 10%. These reported achievements mean a step forward in the technology readiness level of LIBS for this complex application related to defense, homeland security and force protection. Copyright © 2013 Elsevier B.V. All rights reserved.

Gasdynamic Model of Turbulent Combustion in TNT Explosions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuhl, A L; Bell, J B; Beckner, V E

2010-01-08

A model is proposed to simulate turbulent combustion in confined TNT explosions. It is based on: (i) the multi-component gasdynamic conservation laws, (ii) a fast-chemistry model for TNT-air combustion, (iii) a thermodynamic model for frozen reactants and equilibrium products, (iv) a high-order Godunov scheme providing a non-diffusive solution of the governing equations, and (v) an ILES approach whereby adaptive mesh refinement is used to capture the energy bearing scales of the turbulence on the grid. Three-dimensional numerical simulations of explosion fields from 1.5-g PETN/TNT charges were performed. Explosions in six different chambers were studied: three calorimeters (volumes of 6.6-l, 21.2-lmore » and 40.5-l with L/D = 1), and three tunnels (L/D = 3.8, 4.65 and 12.5 with volumes of 6.3-l) - to investigate the influence of chamber volume and geometry on the combustion process. Predicted pressures histories were quite similar to measured pressure histories for all cases studied. Experimentally, mass fraction of products, Y{sub p}{sup exp}, reached a peak value of 88% at an excess air ratio of twice stoichiometric, and then decayed with increasing air dilution; mass fractions Y{sub p}{sup calc} computed from the numerical simulations followed similar trends. Based on this agreement, we conclude that the dominant effect that controls the rate of TNT combustion with air is the turbulent mixing rate; the ILES approach along with the fast-chemistry model used here adequately captures this effect.« less

Reduced amino acids in the bovine uterine lumen of cloned versus in vitro fertilized pregnancies prior to implantation.

PubMed

Groebner, Anna E; Zakhartchenko, Valeri; Bauersachs, Stefan; Rubio-Aliaga, Isabel; Daniel, Hannelore; Büttner, Mathias; Reichenbach, Horst D; Meyer, Heinrich H D; Wolf, Eckhard; Ulbrich, Susanne E

2011-10-01

Fetal overgrowth and placental abnormalities frequently occur in pregnancies following somatic cell nuclear transfer (SCNT). An optimal intrauterine supply of amino acids (AA) is of specific importance for the development of the bovine preimplantation embryo, and a defective regulation of AA supply might contribute to pregnancy failures. Thus, we analyzed 41 AA and derivatives by liquid chromatography-tandem mass spectrometry in uterine flushings of day 18 pregnant heifers carrying in vitro fertilized (IVF) or SCNT embryos, which were cultured under identical conditions until transfer to recipients. The concentrations of several AA were reduced in samples from SCNT pregnancies: L-leucine (1.8-fold), L-valine (1.6-fold), L-isoleucine (1.9-fold), L-phenylalanine (1.5-fold), L-glutamic acid (3.9-fold), L-aspartic acid (4.0-fold), L-proline (2.6-fold), L-alanine (2.0-fold), L-arginine (2.5-fold), and L-lysine (1.9-fold). The endometrial transcript abundance for the AA transporter solute carrier family 7 (amino acid transporter, L-type), member 8 (SLC7A8) was also 2.4-fold lower in SCNT pregnancies. O-phosphoethanolamine (PetN) was 11-fold (p=0.0001) reduced in the uterine fluid of animals carrying an SCNT conceptus, pointing toward changes of the phospholipid metabolism. We provide evidence for disturbed embryo-maternal interactions in the preimplantation period after transfer of SCNT embryos, which may contribute to developmental abnormalities. These are unlikely related to the major embryonic pregnancy recognition signal interferon-tau, because similar activities were detected in uterine flushings of the SCNT and IVF groups.

Laser-induced breakdown spectroscopy for the remote detection of explosives at level of fingerprints

NASA Astrophysics Data System (ADS)

Almaviva, S.; Palucci, A.; Lazic, V.; Menicucci, I.; Nuvoli, M.; Pistilli, M.; De Dominicis, L.

2016-04-01

We report the results of the application of Laser-Induced Breakdown Spectroscopy (LIBS) for the detection of some common military explosives and theirs precursors deposited on white varnished car's external and black car's internal or external plastic. The residues were deposited by an artificial silicon finger, to simulate material manipulation by terrorists when preparing a car bomb, leaving traces of explosives on the parts of a car. LIBS spectra were acquired by using a first prototype laboratory stand-off device, developed in the framework of the EU FP7 313077 project EDEN (End-user driven DEmo for CBRNe). The system operates at working distances 8-30 m and collects the LIBS in the spectral range 240-840 nm. In this configuration, the target was moved precisely in X-Y direction to simulate the scanning system, to be implemented successively. The system is equipped with two colour cameras, one for wide scene view and another for imaging with a very high magnification, capable to discern fingerprints on a target. The spectral features of each examined substance were identified and compared to those belonging to the substrate and the surrounding air, and those belonging to possible common interferents. These spectral differences are discussed and interpreted. The obtained results show that the detection and discrimination of nitro-based compounds like RDX, PETN, ammonium nitrate (AN), and urea nitrate (UN) from organic interfering substances like diesel, greasy lubricants, greasy adhesives or oils in fingerprint concentration, at stand-off distance of some meters or tenths of meters is feasible.

Ionization potential and electron affinity for six common explosive compounds by DFT, MP2, and CBS-QB3

DOE PAGES

Cooper, Jason K.; Grant, Christian D.; Zhang, Jin Z.

2012-07-20

The vertical and adiabatic ionization potential (IP V and IP A) and vertical electron affinity (EA V) for six explosives (RDX, HMX, TNT, PETN, HMTD, and TATP) have been studied by ab initio computational methods. The IPV was calculated using MP2 and CBS-QB3 while the IP A was calculated with B3LYP, CAM-B3LYP, ω B97XD, B2PLYP, and MP2. RDX and TNT IP A’s were also reported using CBS -QB3. Excluding results by CBS-QB3, B3LYP and B2PLYPD provided superior and more consistent results for calculating the IP. The EA V were calculated using the same methods however B3LYP performed the worst inmore » this case with MP2 and B2PLYPD predicting values closest to those made by CBS-QB3, which was used a reference due to lacking experimental data. Basis set effects were evaluated using 6- 31+G(d,p), 6-311+G(d,p), and 6-311+(3df,2p) for both IP and EA. 6-31+G(d,p) gave satisfactory results for calculating both IP however 6-311+G(3df,2p) had improved results in calculating the EA. The four nitro containing compounds had exothermic reduction potentials while the peroxides were unfavorable. Additionally, it was seen that RDX, HMX, TATP and HMTD were unstable in their reduced forms. Results are aimed to assist detection and screening methods.« less

In-situ monitoring of flow-permeable surface area of high explosive powder using small sample masses

DOE PAGES

Maiti, Amitesh; Han, Yong; Zaka, Fowzia; ...

2015-02-17

To ensure good performance of high explosive devices over long periods of time, initiating powders need to maintain their specific surface area within allowed margins during the entire duration of deployment. A common diagnostic used in this context is the Fisher sub-sieve surface area (FSSA). Furthermore, commercial permeametry instruments measuring the FSSA requires the utilization of a sample mass equal to the crystal density of the sample material, an amount that is often one or two orders of magnitude larger than the typical masses found in standard detonator applications. Here we develop a customization of the standard device that canmore » utilize just tens of milligram samples, and with simple calibration yield FSSA values at ac curacy levels comparable to the standard apparatus. This necessitated a newly designed sample holder, made from a material of low coefficient of thermal expansion, which is conveniently transferred between an aging chamber and a re-designed permeametry tube. This improves the fidelity of accelerated aging studies by allowing measurement on the same physical sample at various time - instants during the aging process, and by obviating the need for a potentially FSSA-altering powder re-compaction step. We used the customized apparatus to monitor the FSSA evolution of a number of undoped and homolog-doped PETN powder samples that were subjected to artificial aging for several months at elevated temperatures. These results, in conjunction with an Arrhenius-based aging model were used to assess powder-coarsening - rates under long-term storage.« less

A study of the composition of the products of laser-induced breakdown of hexogen, octogen, pentrite and trinitrotoluene using selected ion flow tube mass spectrometry and UV-Vis spectrometry.

PubMed

Sovová, Kristýna; Dryahina, Kseniya; Spanel, Patrik; Kyncl, Martin; Civis, Svatopluk

2010-05-01

Four types of explosives were studied using a combination of Laser Induced Breakdown Spectroscopy (LIBS) and Selected Ion Flow Tube Mass Spectrometry (SIFT-MS). The LIBS technique uses short laser pulses (ArF excimer laser) as the energy source to convert small amounts samples into plasma and to produce the emission from their molecular fragments or atoms. SIFT-MS is a novel method for absolute quantification based on chemical ionization using three precursor ions, with the capability to determine concentrations of trace gases and vapours of volatile organic compounds in real time. This is the first time that SIFT-MS has been used to study the release of NO, NO(2), HCN, HNO(3), HONO, HCHO and C(2)H(2) after a laser-induced breakdown of pure explosive compounds HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclo-octane), RDX (1,3,5-trinitro-2-oxo-1,3,5-triazacyclo-hexane), PETN (pentaerithrityl-tetranitrate) and TNT (2,4,6-trinitrotoluene) in solid form. The radiation emitted after excitation was analysed using a time resolving UV-Vis spectrometer with a ICCD detector. Electronic bands of the CN radical (388 nm), the Swan system of the C(2) radical (512 nm), the NH radical (336 nm), the OH radical (308.4 nm) and atomic lines of oxygen, nitrogen and hydrogen were identified. Vibrational and excitation temperatures were determined from the intensity distributions and a scheme of chemical reactions responsible for the formation of the observed species was proposed.

cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole (BCHMX), its properties and initiation reactivity.

PubMed

Klasovitý, Dusan; Zeman, Svatopluk; Růzicka, Ales; Jungová, Marcela; Rohác, Michal

2009-05-30

Using the (15)N NMR chemical shifts of nitrogen atoms in nitramino groups of cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole (bicyclo-HMX or BCHMX) and additional 10 nitramines, we have assessed its reactivity in detonation, under the influence of impact, and by action of electric spark. It is stated that the thermal stability of BCHMX is higher than that of 1,3,5-trinitro-1,3,5-triazinane (RDX). The longest NN bond in the BCHMX molecule (1.412(4)A) is the cause for its higher impact reactivity, which is at the level of that of penterythritol tetranitrate (PETN). In the experimentally determined detonation velocity, BCMX can be slightly better performing than RDX. From the standpoint of friction sensitivity, BCHMX is similar to 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Attention was also focused on the solubility-temperature dependence of BCHMX in acetone, acetonitrile, ethyl acetate, dimethyl sulfoxide, tetrahydrofurane, and nitromethane. X-ray crystallographic study of BCHMX (C(4)H(6)N(8)O(8), M(r)=294.17), has been carried out at the temperature of 150K with the following results: a=8.5430(8), b=6.9480(6), c=8.7780(8)A, alpha=90.0(7) degrees , beta=102.452(11) degrees , gamma=90.0(9) degrees , V=508.777(8)A(3), Z=2, D(x)=1.920 g cm(-3), lambda(Mo Ka)=0.71073A, micro=0.169 cm(-1), F(000)=856, final R=0.0414 for 1254 independent observed reflections. In the BCHMX crystal there were found more short contacts in the molecular crystal of BCHMX data of Gilardi creating extensive supramolecular architecture.

Use of Mass Spectrometric Vapor Analysis To Improve Canine Explosive Detection Efficiency.

PubMed

Ong, Ta-Hsuan; Mendum, Ted; Geurtsen, Geoff; Kelley, Jude; Ostrinskaya, Alla; Kunz, Roderick

2017-06-20

Canines remain the gold standard for explosives detection in many situations, and there is an ongoing desire for them to perform at the highest level. This goal requires canine training to be approached similarly to scientific sensor design. Developing a canine training regimen is made challenging by a lack of understanding of the canine's odor environment, which is dynamic and typically contains multiple odorants. Existing methodology assumes that the handler's intention is an adequate surrogate for actual knowledge of the odors cuing the canine, but canines are easily exposed to unintentional explosive odors through training material cross-contamination. A sensitive, real-time (∼1 s) vapor analysis mass spectrometer was developed to provide tools, techniques, and knowledge to better understand, train, and utilize canines. The instrument has a detection library of nine explosives and explosive-related materials consisting of 2,4-dinitrotoluene (2,4-DNT), 2,6-dinitrotoluene (2,6-DNT), 2,4,6-trinitrotoluene (TNT), nitroglycerin (NG), 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), pentaerythritol tetranitrate (PETN), triacetone triperoxide (TATP), hexamethylene triperoxide diamine (HMTD), and cyclohexanone, with detection limits in the parts-per-trillion to parts-per-quadrillion range by volume. The instrument can illustrate aspects of vapor plume dynamics, such as detecting plume filaments at a distance. The instrument was deployed to support canine training in the field, detecting cross-contamination among training materials, and developing an evaluation method based on the odor environment. Support for training material production and handling was provided by studying the dynamic headspace of a nonexplosive HMTD training aid that is in development. These results supported existing canine training and identified certain areas that may be improved.

Proximal detection of energetic materials on fabrics by UV-Raman spectroscopy

NASA Astrophysics Data System (ADS)

Chirico, R.; Almaviva, S.; Colao, F.; Fiorani, L.; Nuvoli, M.; Schweikert, W.; Schnürer, F.; Cassioli, L.; Grossi, S.; Mariani, L.; Angelini, F.; Menicucci, I.; Palucci, A.

2014-05-01

In the last decades there have been several terroristic attacks with improvised explosive devices (IED) that have raised the need for new instrumentation, for homeland security applications, to obtain a reliable and effective fight against terrorism. Public transportation has been around for about 150 years, but terroristic attacks against buses, trains, subways, etc., is a relatively recent phenomenon [1]. Since 1970, transportation has been an increasingly attractive target for terrorists. Most of the attacks to transport infrastructures take place in countries where public transportation is the primary way to move. Terrorists prefer to execute a smaller-scale attack with certainty of success rather than a complex and demanding operation to cause massive death and destruction. [1]. Many commonly available materials, such as fertilizer, gunpowder, and hydrogen peroxide, can be used as explosives and other materials, such as nails, glass, or metal fragments, can be used to increase the amount of shrapnel propelled by the explosion. The majority of substances that are classified as chemical explosives generally contain oxygen, nitrogen and oxidable elements such as carbon and hydrogen [2]. The most common functional group in military explosives is NO2. That functionality can be attached to oxygen (ONO2) in the nitrate esters (PETN), to carbon (C-NO2) in the nitroarenes (TNT) and nitroalkanes (Nitromethane), and to nitrogen (N-NO2) as in the nitramines (RDX). Some organic peroxides, such as TATP and HMTD, are popular amongst terrorists because they are powerful initiators that can be easily prepared from easily available ingredients. Azides are also powerful primary explosives commonly used as initiators (commercial detonators) in civilian and military operations, therefore they could be potentially used by terrorists as initiators for IEDs.

Development of a Molecularly Imprinted Polymer-Based Sensor for the Electrochemical Determination of Triacetone Triperoxide (TATP)

PubMed Central

Mamo, Samuel Kassahun; Gonzalez-Rodriguez, Jose

2014-01-01

The explosive triacetone triperoxide (TATP), which can be prepared from commercially readily available reagents following an easy synthetic procedure, is one of the most common components of improvised explosive devices (IEDs). Molecularly-imprinted polymer (MIP) electrochemical sensors have proved useful for the determination of different compounds in different matrices with the required sensitivity and selectivity. In this work, a highly sensitive and selective molecularly imprinted polymer with electrochemical capabilities for the determination of TATP has been developed. The molecular imprinting has been performed via electropolymerisation onto a glassy carbon electrode surface by cyclic voltammetry from a solution of pyrrole functional monomer, TATP template and LiClO4. Differential Pulse Voltammetry of TATP, with LiClO4 as supporting electrolyte, was performed in a potential range of −2.0 V to +1.0 V (vs. Ag/AgCl). Three-factor two-level factorial design was used to optimise the monomer concentration at 0.1 mol·L−1, template concentration at 100 mmol·L−1 and the number of cyclic voltammetry scan cycles to 10. The molecularly imprinted polymer-modified glassy carbon electrode demonstrated good performance at low concentrations for a linear range of 82–44,300 μg·L−1 and a correlation coefficient of r2 = 0.996. The limits of detection (LoD) and quantification (LoQ) achieved were 26.9 μg·L−1 and 81.6 μg·L−1, respectively. The sensor demonstrated very good repeatability with precision values (n = 6, expressed as %RSD) of 1.098% and 0.55% for 1108 and 2216 μg·L−1, respectively. It also proved selective for TATP in the presence of other explosive substances such as PETN, RDX, HMX, and TNT. PMID:25490589

US/UK second level panel discussions on the health and value of: Ageing and lifetime predictions (u)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Castro, Richard G

2011-01-18

Many healthy physics, engineering, and materials exchanges are being accomplished in ageing and lifetime prediction that directly supports US and UK Stockpile Management Programs. Lifetime assessment studies of silicon foams under compression - Joint AWE/LANLlLLNL study of compression set in stress cushions completed. Provides phenomenological prediction out to 50 years. Polymer volatile out-gassing studies - New exchange on the out-gassing of Ethylene Vinyl Acetate (EVA) using isotopic {sup 13}C labeling studies to interrogate mechanistic processes. Infra-red (IR) gas cell analytical capabilities developed by AWE will be used to monitor polymer out-gassing profiles. Pu Strength ageing Experiments and Constitutive Modeling -more » In recently compared modeling strategies for ageing effects on Pu yield strength at high strain rates, a US/UK consensus was reached on the general principle that the ageing effect is additive and not multiplicative. The fundamental mechanisms for age-strengthening in Pu remains unknown. Pu Surface and Interface Reactions - (1) US/UK secondment resulted in developing a metal-metal oxide model for radiation damaged studies consistent with a Modified Embedded Atom Method (MEAM) potential; and (2) Joint US/UK collaboration to study the role of impurities in hydride initiation. Detonator Ageing (wide range of activities) - (1) Long-term ageing study with field trials at Pantex incorporating materials from LANL, LLNL, SNL and AWE; (2) Characterization of PETN growth to detonation process; (3) Detonator performance modeling; and (4) Performance fault tree analysis. Benefits are a unified approach to lifetime prediction that Includes: materials characterization and the development of ageing models through improved understanding of the relationship between materials properties, ageing properties and detonator performance.« less

Optimization of biological and instrumental detection of explosives and ignitable liquid residues including canines, SPME/ITMS and GC/MSn

NASA Astrophysics Data System (ADS)

Furton, Kenneth G.; Harper, Ross J.; Perr, Jeannette M.; Almirall, Jose R.

2003-09-01

A comprehensive study and comparison is underway using biological detectors and instrumental methods for the rapid detection of ignitable liquid residues (ILR) and high explosives. Headspace solid phase microextraction (SPME) has been demonstrated to be an effective sampling method helping to identify active odor signature chemicals used by detector dogs to locate forensic specimens as well as a rapid pre-concentration technique prior to instrumental detection. Common ignitable liquids and common military and industrial explosives have been studied including trinitrotoluene, tetryl, RDX, HMX, EGDN, PETN and nitroglycerine. This study focuses on identifying volatile odor signature chemicals present, which can be used to enhance the level and reliability of detection of ILR and explosives by canines and instrumental methods. While most instrumental methods currently in use focus on particles and on parent organic compounds, which are often involatile, characteristic volatile organics are generally also present and can be exploited to enhance detection particularly for well-concealed devices. Specific examples include the volatile odor chemicals 2-ethyl-1-hexanol and cyclohexanone, which are readily available in the headspace of the high explosive composition C-4; whereas, the active chemical cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX) is not. The analysis and identification of these headspace 'fingerprint' organics is followed by double-blind dog trials of the individual components using certified teams in an attempt to isolate and understand the target compounds to which dogs are sensitive. Studies to compare commonly used training aids with the actual target explosive have also been undertaken to determine their suitability and effectiveness. The optimization of solid phase microextraction (SPME) combined with ion trap mobility spectrometry (ITMS) and gas chromatography/mass spectrometry/mass spectrometry (GC/MSn) is detailed including interface development and comparisons of limits of detection. These instrumental methods are being optimized in order to detect the same target odor chemicals used by detector dogs to reliably locate explosives and ignitable liquids.

Over-activation of AKT signaling leading to 5-Fluorouracil resistance in SNU-C5/5-FU cells

PubMed Central

Kim, Eun-Ji; Kang, Gyeoung-Jin; Kang, Jung-Il; Boo, Hye-Jin; Hyun, Jin Won; Koh, Young Sang; Chang, Weon-Young; Kim, Young Ree; Kwon, Jung-Mi; Maeng, Young Hee; Yoo, Eun-Sook; Lee, Chang Hoon; Kang, Hee-Kyoung

2018-01-01

Here, we investigated whether over-activation of AKT pathway is important in the resistance to 5-fluorouracil (5-FU) in SNU-C5/5-FU cells, 5-FU-resistant human colon cancer cells. When compared to wild type SNU-C5 cells (WT), SNU-C5/5-FU cells showed over-activation of PI3K/AKT pathway, like increased phosphorylation of AKT, mTOR, and GSK-3β, nuclear localization of β-catenin, and decreased E-cadherin. Moreover, E-cadherin level was down-regulated in recurrent colon cancer tissues compared to primary colon cancer tissues. Gene silencing of AKT1 or treatment of LY294002 (PI3 kinase inhibitor) increased E-cadherin, whereas decreased phospho-GSK-3β. LY294002 also reduced protein level of β-catenin with no influence on mRNA level. PTEN level was higher in SNU-C5/WT than SNU-C5/5-FU cells, whereas the loss of PETN in SNU-C5/WT cells induced characteristics of SNU-C5/5-FU cells. In SNU-C5/5-FU cells, NF-κB signaling was activated, along with the overexpression of COX-2 and stabilization of survivin. However, increased COX-2 contributed to the stabilization of survivin, which directly interacts with cytoplasmic procaspase-3, while the inhibition of AKT reduced this cascade. We finally confirmed that combination treatment with 5-FU and LY294002 or Vioxx could induce apoptosis in SNU-C5/5-FU cells. These data suggest that inhibition of AKT activation may overcome 5-FU-resistance in SNU-C5/5-FU cells. These findings provide evidence that over-activation of AKT is crucial for the acquisition of resistance to anticancer drugs and AKT pathway could be a therapeutic target for cancer treatment. PMID:29731993

Improved accuracy in high-temperature conversion elemental analyzer δ18O measurements of nitrogen-rich organics.

PubMed

Hunsinger, Glendon B; Stern, Libby A

2012-03-15

The use of high-temperature conversion (HTC) reduction systems interfaced with isotope ratio mass spectrometers for δ(18)O measurements of nitrogen-containing organic materials is complicated by isobaric interference from (14)N(16)O(+). This ion is produced in the ion source when N(2) reacts with trace oxygen shifting the m/z 30 baseline prior to elution of CO. We compared adaptations to a typical HTC system (TC/EA) to determine the best method to measure the δ(18)O values of nitrogen-rich organic substrates including: (1) 0.6 and 1.5 m 5 Å molecular sieve GC columns; (2) reduction of N(2) peak via He dilution; and (3) diversion of N(2) to waste via an automated four-port valve. These methods were applied to caffeine (IAEA-600), glycine, 4-nitroacetanilide, pentaerythritol tetranitrate (PETN) and cyclotrimethylene trinitramine (RDX), as well as pure and sodium azide-doped benzoic acid (IAEA-601) and sucrose (IAEA-CH6). The efficiency of N(2) production in the HTC interface was highly variable among these compounds. Both the longer column and the dilutor improved, but did not eliminate, the adverse effects of nitrogen. The diversion of N(2) adequately addressed the nitrogen-induced problems as indicated by: (1) consistent m/z 30 background offset between reference and sample CO for both N-free and N-rich materials; (2) production of the highest δ(18)O values; and (3) high correlation between the increase in the δ(18)O values relative to the GC-only measurements and the N(2) peak area. Additional validation would require N-rich oxygen isotope standards for inter-laboratory comparisons. Further, more stringent methodology may improve the poor inter-laboratory δ(18)O reproducibility of IAEA-600. Published in 2012 by John Wiley & Sons, Ltd.

Integration of paper spray ionization high-field asymmetric waveform ion mobility spectrometry for forensic applications.

PubMed

Tsai, Chia-Wei; Tipple, Christopher A; Yost, Richard A

2018-04-15

Paper spray ionization (PSI) is an attractive ambient ionization source for mass spectrometry (MS) since it allows the combination of surface sampling and ionization. The minimal sample preparation inherent in this approach greatly reduces the time needed for analysis. However, the ions generated from interfering compounds in the sample and the paper substrate may interfere with the analyte ions. Therefore, the integration of PSI with high-field asymmetric ion mobility spectrometry (FAIMS) is of significant interest since it should reduce the background ions entering the mass analyzer without complicating the analysis or increasing analysis time. Here we demonstrate the integration of PSI with FAIMS/MS and its potential for analysis of samples of forensic interest. In this work, the parameters that can influence the integration, including sampling and ionization by paper spray, the FAIMS separation of analytes from each other and background interferences, and the length of time that a usable signal can be observed for explosives on paper, were evaluated with the integrated system. In the negative ion analysis of 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), amounts as low as 1 ng on paper were readily observed. The successful positive ion separation of a set of illicit drugs including heroin, methamphetamine, and cocaine was also achieved. In addition, the positive ion analysis of the chemical warfare agent simulants dimethyl methylphosphonate (DMMP) and diisopropyl methylphosphonate (DIMP) was evaluated. The integration of PSI-FAIMS/MS was demonstrated for the analyses of explosives in negative ion mode and for illicit drugs and CW simulants in positive mode. Paper background ions that could interfere with these analyses were separated by FAIMS. The compensation voltage of an ion obtained by FAIMS provided an additional identification parameter to be combined with the mass spectrum for each analyte. Copyright © 2018 John Wiley & Sons, Ltd.

Gaseous byproducts from high-temperature thermal conversion elemental analysis of nitrogen- and sulfur-bearing compounds with considerations for δ2H and δ18O analyses.

PubMed

Hunsinger, Glendon B; Tipple, Christopher A; Stern, Libby A

2013-07-30

High-temperature, conversion-reduction (HTC) systems convert hydrogen and oxygen in materials into H2 and CO for δ(2)H and δ(18)O measurements by isotope ratio mass spectrometry. HTC of nitrogen- and sulfur-bearing materials produces unintended byproduct gases that could affect isotope analyses by: (1) allowing isotope exchange reactions downstream of the HTC reactor, (2) creating isobaric or co-elution interferences, and (3) causing deterioration of the chromatography. This study characterizes these HTC byproducts. A HTC system (ThermoFinnigan TC/EA) was directly connected to a gas chromatograph/quadrupole mass spectrometer in scan mode (m/z 8 to 88) to identify the volatile products generated by HTC at conversion temperatures of 1350 °C and 1450 °C for a range of nitrogen- and sulfur-bearing solids [keratin powder, horse hair, caffeine, ammonium nitrate, potassium nitrate, ammonium sulfate, urea, and three nitrated organic explosives (PETN, RDX, and TNT)]. The prominent HTC byproduct gases include carbon dioxide, hydrogen cyanide, methane, acetylene, and water for all nitrogen-bearing compounds, as well as carbon disulfide, carbonyl sulfide, and hydrogen sulfide for sulfur-bearing compounds. The 1450 °C reactor temperature reduced the abundance of most byproduct gases, but increased the significant byproduct, hydrogen cyanide. Inclusion of a post-reactor chemical trap containing Ascarite II and Sicapent, in series, eliminated the majority of byproducts. This study identified numerous gaseous HTC byproducts. The potential adverse effects of these gases on isotope ratio analyses are unknown but may be mitigated by higher HTC reactor temperatures and purifying the products with a purge-and-trap system or with chemical traps. Published in 2013. This article is a U.S. Government work and is in the public domain in the USA.

Synthesis, Chemical and Physical Characterization of TKX-50

NASA Astrophysics Data System (ADS)

Klapoetke, Thomas

2015-06-01

TKX-50 (bis(hydroxylammonium) 5,5'-bis(tetrazolate-1 N-oxide)) is one of the most promising ionic salts as a possible replacement for RDX. The thermal behavior of TKX-50 (bis(hydroxylammonium) 5,5'-(tetrazolate-1 N-oxide)) and the kinetics of its thermal decomposition were studied using differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). The calculated results of the detonation parameters and equations of state for the detonation products (EOS DP) of explosive materials TKX-50 and MAD-X1 and several of their derivatives were obtained using the computer program EXPLO5 V.6.01. These values were also calculated for standard explosive materials which are commonly used such as TNT, PETN, RDX, HMX as well as for the more powerful explosive material CL-20 to allow comparisons to be made. The determination of the detonation parameters and EOS DP was conducted both for explosive materials having the maximum crystalline density and for porous right up to 50% in volume materials. The influence of the content of plastic binder polyisobutylene used (up to 20% in volume) on all of the investigated properties was also examined. Calculated results on shock wave loading of different inert barriers in a wide range of their dynamic properties under explosion on their surfaces of concrete size charges of different explosive materials in various initial states were obtained with the use of the one-dimensional computer hydrocode EP. Barriers due to materials such as polystyrene, textolite, magnesium, aluminum, zinc, copper, tantalum or tungsten were examined (Fig. 1). Initial values of pressure and other parameters of loading on the interface explosive-barrier were determined in the process of conducted calculations. Phenomena of propagation and attenuation of shock waves in barrier materials were considered too for all possible situations. From these calculations, an essentially complete overview of the explosion properties and characteristics of shock wave action onto barriers was obtained for several new and also for several standard explosive materials as a comparison. Work done in collaboration with Golubev/Fischer/Stierstorfer/Bohanek/Dobrilovic.

A new eye-safe UV Raman spectrometer for the remote detection of energetic materials in fingerprint concentrations: Characterization by PCA and ROC analyzes.

PubMed

Almaviva, Salvatore; Chirico, Roberto; Nuvoli, Marcello; Palucci, Antonio; Schnürer, Frank; Schweikert, Wenka

2015-11-01

We report the results of proximal Raman investigations at a distance of 7 m, to detect traces of explosives (from 0.1 to 0.8 mg/cm(2)) on common clothes with a new eye-safe apparatus. The instrument excites the target with a single laser shot of few ns (10(-9)s) in the UV range (laser wavelength 266 nm) detecting energetic materials like Pentaerythritol tetranitrate (PETN), Trinitrotoluene (TNT), Urea Nitrate (UN) and Ammonium Nitrate (AN). Samples were prepared using a piezoelectric-controlled plotter device to realize well-calibrated amounts of explosives on several cm(2). Common fabrics and tissues such as polyester, polyamide and leather were used as substrates, representative of base-materials used in the production of jackets or coats. Other samples were prepared by touching the substrate with a silicon finger contaminated with explosives, to simulate a spot left by contaminated hands on a jacket or bag during the preparation of an improvised explosive device (IED) by a terrorist. The observed Raman signals showed some peculiar molecular bands of the analyzed compounds, allowing us to identify and discriminate them with high sensitivity and selectivity, also in presence of the interfering signal from the underlying fabric. A dedicated algorithm was developed to remove noise and fluorescence background from the single laser shot spectra and an automatic spectral recognition procedure was also implemented, evaluating the intensity of the characteristic Raman bands of each explosive and allowing their automatic classification. Principal component analysis (PCA) was used to show the discrimination potentialities of the apparatus on different sets of explosives and to highlight possible criticalities in the detection. Receiver operating characteristic (ROC) curves were used to discuss and quantify the sensitivity and the selectivity of the proposed recognition procedure. To our knowledge the developed device is at the highest sensitivity nowadays achievable in the field of eye-safe, Raman devices for proximal detection. Copyright © 2015 Elsevier B.V. All rights reserved.

Eye-safe UV Raman spectroscopy for remote detection of explosives and their precursors in fingerprint concentration

NASA Astrophysics Data System (ADS)

Almaviva, S.; Angelini, F.; Chirico, R.; Palucci, A.; Nuvoli, M.; Schnuerer, F.; Schweikert, W.; Romolo, F. S.

2014-10-01

We report the results of Raman investigation performed at stand-off distance between 6-10 m with a new apparatus, capable to detect traces of explosives with surface concentrations similar to those of a single fingerprint. The device was developed as part of the RADEX prototype (RAman Detection of EXplosives) and is capable of detecting the Raman signal with a single laser shot of few ns (10-9 s) in the UV range (wavelength 266 nm), in conditions of safety for the human eye. This is because the maximum permissible exposure (MPE) for the human eye is established to be 3 mJ/cm2 in this wavelength region and pulse duration. Samples of explosives (PETN, TNT, Urea Nitrate, Ammonium Nitrate) were prepared starting from solutions deposited on samples of common fabrics or clothing materials such as blue jeans, leather, polyester or polyamide. The deposition process takes place via a piezoelectric-controlled plotter device, capable of producing drops of welldefined volume, down to nanoliters, on a surface of several cm2, in order to carefully control the amount of explosive released to the tissue and thus simulate a slight stain on a garment of a potential terrorist. Depending on the type of explosive sampled, the detected density ranges from 0.1 to 1 mg/cm2 and is comparable to the density measured in a spot on a dress or a bag due to the contact with hands contaminated with explosives, as it could happen in the preparation of an improvised explosive device (IED) by a terrorist. To our knowledge the developed device is at the highest detection limits nowadays achievable in the field of eyesafe, stand-off Raman instruments. The signals obtained show some vibrational bands of the Raman spectra of our samples with high signal-to-noise ratio (SNR), allowing us to identify with high sensitivity (high number of True Positives) and selectivity (low number of False Positives) the explosives, so that the instrument could represent the basis for an automated and remote monitoring device.

New applications of laser-induced breakdown and stand-off Raman spectroscopy

NASA Astrophysics Data System (ADS)

Snyder, Marion Lawrence

Two novel spectroscopic applications, with the common theme of remote spectroscopy are described. In one application, laser-induced breakdown spectroscopy (LIBS) is investigated for deep ocean measurements of hydrothermal vent chemistry. This technique is demonstrated for the first time for solution measurements at pressures corresponding to those found at hydrothermal vent sites, at ocean depths of one to three kilometers. In the other application, Raman spectroscopy is investigated for stand-off detection of high explosive (HE) materials. We demonstrate several HE materials in silica can be measured at 50-meter range under ambient light conditions, a new record for this application. Chapters one through three of this dissertation contain published and recently submitted articles describing LIBS for in situ multi-elemental detection in high-pressure aqueous environments such as the deep ocean. Initial work shows the potential of single-pulse LIBS (SP-LIBS) to measure dissolved elements (e.g., Na, Ca, Li, K, and Mn) at the part-per-million level in aqueous solutions at pressures exceeding 276 bar. Dual-pulse LIBS (DP-LIBS) of high-pressure aqueous solutions is also presented. We show significant DP-LIBS enhancements are achieved through excitation of a vapor bubble formed by laser-induced breakdown of the solution with a previous laser pulse, thereby increasing the sensitivity of LIBS and allowing additional elements to be measured. Preliminary findings show that increasing solution pressure has a detrimental effect on DP-LIBS emission intensities, such that little if any DP-LIBS emission was observed above approximately 100 bar. Recent results suggest a direct relationship exists between the size of the bubble and the resulting DP-LIBS emission, and that reduction in bubble size and lifetime at elevated pressure lead to the decreased DP-LIBS emission. Chapter four contains published work examining the potential of stand-off Raman spectroscopy for remote HE detection. A small, transportable, telescope-based standoff Raman system is demonstrated for detection of HE materials, including RDX, TNT, and PETN, and simulants at distances up to 50 meters in ambient light conditions. Possible detection limits on the hundreds of parts-per-million level and detection ranges of hundreds of meters are suggested. Merits of pulsed laser excitation sources and intensified charge-coupled devices (ICCD) for detection are discussed.

Molecular Mechanisms of Colistin Resistance in Klebsiella pneumoniae Causing Bacteremia from India—A First Report

PubMed Central

Pragasam, Agila K.; Shankar, Chaitra; Veeraraghavan, Balaji; Biswas, Indranil; Nabarro, Laura E. B.; Inbanathan, Francis Y.; George, Biju; Verghese, Santhosh

2017-01-01

Colistin has long been a reserve drug used for the treatment of carbapenem resistant Klebsiella pneumoniae. Carbapenem resistance in K. pneumoniae has been increasing and is as high as 44% in India. Although a reserve agent, with rise in rates of resistance to carbapenems, the usage of colistin has increased over the years leading to slow emergence of resistance. Colistin resistance is mainly mediated by the alteration in the LPS of bacterial outer membrane with the addition of L-Ara4-N and PEtN molecules. These alterations are mediated by mutations in several genes involved in lipidA modifications and most commonly mutations in mgrB gene has been reported. Recently there is emergence of plasmid mediated resistance due to mcr-1 and mcr-2 genes which poses a threat for the rapid global spread. This study aims at characterizing eight colistin resistant K. pneumoniae from bacteremia by whole genome sequencing. Eight K. pneumoniae were isolated from blood culture during 2013 and 2014 at the Department of Clinical Microbiology, Christian Medical College, India. Antimicrobial susceptibility testing was performed and minimum inhibitory concentration (MIC) was determined for colistin and polymyxin B by broth-micro dilution method. Whole genome sequencing was performed using Ion Torrent and the genome of all eight isolates was analyzed. The eight isolates were resistant to all the antimicrobials expect tigecycline. MIC of colistin and polymyxin B were ranged from 4 to 1024 μg/ml and 0.5 to 2048 μg/ml respectively. Multiple mutations were observed in the chromosomal genes involved in lipid A modifications. mcr-1 and mcr-2 gene was absent in all the isolates. The most significant were mutations in mgrB gene. Among the eight isolates, four, three and one were belonged to sequence types ST 231, ST14 and ST147 respectively. Seven isolates had blaOXA−48 like, one co-expressed blaNDM−1 and blaOXA−48 like genes leading to carbapenem resistance. Overall, multiple numbers of alterations have been observed. This includes silent mutations, point mutations, insertions and/or deletions. Mutations in mgrB gene is responsible for resistance to colistin in this study. Due to emergence of resistance to reserve drugs, there is a need for combination therapies for carbapenem resistant K. pneumoniae and colistin must be judiciously used. PMID:28119670

Explosive-residue compounds resulting from snow avalanche control in the Wasatch Mountains of Utah

USGS Publications Warehouse

Naftz, David L.; Kanagy, Leslie K.; Susong, David D.; Wydoski, Duane S.; Kanagy, Christopher J.

2003-01-01

A snow avalanche is a powerful force of nature that can play a significant role in developing mountain landscapes (Perla and Martinelli, 1975). More importantly, loss of life can occur when people are caught in the path of snow avalanches (Grossman, 1999). Increasing winter recreation, including skiing, snowboarding, snowmobiling, snowshoeing, and climbing in mountainous areas, has increased the likelihood of people encountering snow avalanches (fig. 1). Explosives are used by most ski areas and State highway departments throughout the Western United States to control the release of snow avalanches, thus minimizing the loss of human life during winter recreation and highway travel (fig. 2).Common explosives used for snow avalanche control include trinitrotoluene (TNT), pentaerythritoltetranitrate (PETN), cyclotrimethylenetrinitramine (RDX), tetrytol, ammonium nitrate, and nitroglycerin (Perla and Martinelli, 1975). During and after snowfall or wind loading of potential avalanche slopes, ski patrollers and Utah Department of Transportation personnel deliver explosive charges onto predetermined targets to artificially release snow avalanches, thereby rendering the slope safer for winter activities. Explosives can be thrown by hand onto target zones or shot from cannons for more remote delivery of explosive charges. Hand-delivered charges typically contain about 2 pounds of TNT or its equivalent (Perla and Martinelli, 1975).Depending on the size of the ski area, acreage of potential avalanche terrain, and weather conditions, the annual quantity of explosives used during a season of snow avalanche control can be substantial. For example, the three ski areas of Alta, Snowbird, and Brighton, plus the Utah Department of Transportation, may use as many as 11,200 hand charges per year (Wasatch Powderbird Guides, unpub. data, 1999) for snow avalanche control in Big and Little Cottonwood Canyons (fig. 3). If each charge is assumed to weigh 2 pounds, this equates to about 22,400 pounds of explosive hand charges per year. In addition, 2,240 to 3,160 Avalauncher rounds and 626 to 958 military artillery rounds (explosive mass not specified) are used each year by the three ski areas and the Utah Department of Transportation for snow avalanche control in Big and Little Cottonwood Canyons (Wasatch Powderbird Guides, unpub. data, 1999). The other ski area in Big Cottonwood Canyon, Brighton, uses about 2,000 pounds of explosives per year for snow avalanche control (Michele Weidner, Cirrus Ecological Solutions consultant, written commun., 2001).

Molecular Mechanisms of Colistin Resistance in Klebsiella pneumoniae Causing Bacteremia from India-A First Report.

PubMed

Pragasam, Agila K; Shankar, Chaitra; Veeraraghavan, Balaji; Biswas, Indranil; Nabarro, Laura E B; Inbanathan, Francis Y; George, Biju; Verghese, Santhosh

2016-01-01

Colistin has long been a reserve drug used for the treatment of carbapenem resistant Klebsiella pneumoniae . Carbapenem resistance in K. pneumoniae has been increasing and is as high as 44% in India. Although a reserve agent, with rise in rates of resistance to carbapenems, the usage of colistin has increased over the years leading to slow emergence of resistance. Colistin resistance is mainly mediated by the alteration in the LPS of bacterial outer membrane with the addition of L-Ara4-N and PEtN molecules. These alterations are mediated by mutations in several genes involved in lipidA modifications and most commonly mutations in mgrB gene has been reported. Recently there is emergence of plasmid mediated resistance due to mcr-1 and mcr-2 genes which poses a threat for the rapid global spread. This study aims at characterizing eight colistin resistant K. pneumoniae from bacteremia by whole genome sequencing. Eight K. pneumoniae were isolated from blood culture during 2013 and 2014 at the Department of Clinical Microbiology, Christian Medical College, India. Antimicrobial susceptibility testing was performed and minimum inhibitory concentration (MIC) was determined for colistin and polymyxin B by broth-micro dilution method. Whole genome sequencing was performed using Ion Torrent and the genome of all eight isolates was analyzed. The eight isolates were resistant to all the antimicrobials expect tigecycline. MIC of colistin and polymyxin B were ranged from 4 to 1024 μg/ml and 0.5 to 2048 μg/ml respectively. Multiple mutations were observed in the chromosomal genes involved in lipid A modifications. mcr-1 and mcr-2 gene was absent in all the isolates. The most significant were mutations in mgrB gene. Among the eight isolates, four, three and one were belonged to sequence types ST 231, ST14 and ST147 respectively. Seven isolates had bla OXA-48 like , one co-expressed bla NDM-1 and bla OXA-48 like genes leading to carbapenem resistance. Overall, multiple numbers of alterations have been observed. This includes silent mutations, point mutations, insertions and/or deletions. Mutations in mgrB gene is responsible for resistance to colistin in this study. Due to emergence of resistance to reserve drugs, there is a need for combination therapies for carbapenem resistant K. pneumoniae and colistin must be judiciously used.

What Have We Learned From Decades of CRT, And Where Do We Go From Here?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burnham, A K; Souers, P C; Gagliardi, F J

2006-09-11

The Chemical Reactivity Test, or CRT, has been the workhorse for determining short-to-medium term compatibility and thermal stability for energetic materials since the mid 1960s. The concept behind the CRT is quite simple. 0.25 g of material is heated in a 17 cm{sup 3} vessel for 22 hours at 80, 100, or 120 C, and the yield of gaseous products are analyzed by gas chromatography to determine its thermal stability. The instrumentation is shown in Figure 1, and the vessel configuration is shown in Figure 2. For compatibility purposes, two materials, normally 0.25 g of each, are analyzed as amore » mixture. Recently, data from the past 4 decades have been compiled in an Excel spreadsheet and inspected for reliability and internal consistency. The resulting processed data will be added this year to the LLNL HE Reference Guide. Also recently, we have begun to assess the suitability of the CRT to answer new compatibility issues, especially in view of more modern instrumentation now available commercially. One issue that needs to be addressed is the definition of thermal stability and compatibility from the CRT. Prokosch and Garcia (and the associated MIL-STD-1751A) state that the criterion for thermal stability is a gas yield of less than 4 cm{sup 3}/g for a single material for 22 hours at 120 C. The gases from energetic materials of interest ordinarily have an average molecular weight of about 36 g/mol, so this represents decomposition of 0.5-1.0% of the sample. This is a reasonable value, and a relatively unstable energetic material such as PETN has no problem passing. PBX 9404, which yields 1.5 to 2.0 cm{sup 3}/g historically, is used as a periodic check standard. This is interesting in itself, since the nitrocellulose in the 9404 is unstable and probably has partially decomposed over the decades. However, it is not clear whether this aging of the standard would lead to more or less gas, since the initial gaseous degradation products are captured by the DPA stabilizer. Clearly this is an issue that needs reconsideration. The criterion for compatibility is less clearly correct. Although some LLNL reports say that generation of gas in excess of the materials by themselves is an indication of incompatibility, LLNL reports invariably say that materials are compatible if they generate less than 1 cm{sup 3}/g of gas. There are two problems with this criterion. First, it is not stated whether the gas yield is per gram of energetic material or mixture. Second, a material that generates >2 cm{sup 3}/g by itself could never pass the compatibility tests as stated, because even a mixture of equal masses of that material with a completely inert material would generate >1 cm{sup 3}/g of gas per mixture. Furthermore, Prokosch states that a yield equal to or less than from the materials individually means that no reaction has occurred. Clearly, less gas can not be generated unless some type of interaction has occurred. An obvious example would be mixing CaO with a CO{sub 2}-generating energetic material. In the absence of any direct action of the CaO on the energetic material, the CO{sub 2} product would be captured by the CaO, thereby decreasing the gas yield and liberating considerable heat. In a large, closed volume, this could tip the balance to thermal runaway.« less