Anisotropic Energy Transport Properties of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

NASA Astrophysics Data System (ADS)

Kroonblawd, Matthew P.

Anisotropic energy transport properties were determined theoretically for crystals of the insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) using molecular dynamics simulations. Determination of these properties is necessary for the analysis and interpretation of molecular dynamics predictions of transient processes such as shock response and hot spot formation/relaxation and is similarly important for the accurate parameterization of meso- and continuum-scale engineering models aimed at understanding complex processes such as ignition and growth leading to detonation. TATB crystal exhibits a graphitic-like layered packing structure with a two-dimensional hydrogen-bonding network that forms within, but not between, the molecule-thick layers that comprise the crystal. This structure is thought to be the primary factor behind the significant anisotropy in many physical properties of TATB crystals. Anisotropic thermal conductivity coefficients were determined for initially defect-free and defective TATB crystals and isotropic values were determined for the liquid at temperatures and pressures up to (1800 K, 2.0 GPa). The room temperature, atmospheric pressure thermal conductivity for TATB is predicted to be generally greater and more anisotropic than the thermal conductivities of other molecular explosives; conduction within the layers is approximately 70% greater than conduction between the layers. The conductivity is predicted to decrease with temperature approximately as λ ∝ 1/T over the interval 200 K ≤ T ≤ 700 K and to linearly increase with pressure up to 2.5 GPa. Direction-dependent relaxation of idealized one-dimensional hot spots was studied. Results from hot spot relaxation simulations were compared with and fit to solutions for the one-dimensional diffusive heat equation by treating the thermal di.usivity as a parameter to assess the validity of using continuum models to describe heat transport in TATB on length scales below 10 nm. A

Atomistic Simulations of Chemical Reactivity of TATB Under Thermal and Shock Conditions

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

Manaa, M R; Reed, E J; Fried, L E

2009-09-23

The study of chemical transformations that occur at the reactive shock front of energetic materials provides important information for the development of predictive models at the grain-and continuum scales. A major shortcoming of current high explosives models is the lack of chemical kinetics data of the reacting explosive in the high pressure and temperature regimes. In the absence of experimental data, long-time scale atomistic molecular dynamics simulations with reactive chemistry become a viable recourse to provide an insight into the decomposition mechanism of explosives, and to obtain effective reaction rate laws. These rates can then be incorporated into thermo-chemical-hydro codesmore » (such as Cheetah linked to ALE3D) for accurate description of the grain and macro scales dynamics of reacting explosives. In this talk, I will present quantum simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) crystals under thermal decomposition (high density and temperature) and shock compression conditions. This is the first time that condensed phase quantum methods have been used to study the chemistry of insensitive high explosives. We used the quantum-based, self-consistent charge density functional tight binding method (SCC{_}DFTB) to calculate the interatomic forces for reliable predictions of chemical reactions, and to examine electronic properties at detonation conditions for a relatively long time-scale on the order of several hundreds of picoseconds. For thermal decomposition of TATB, we conducted constant volume-temperature simulations, ranging from 0.35 to 2 nanoseconds, at {rho} = 2.87 g/cm{sup 3} at T = 3500, 3000, 2500, and 1500 K, and {rho} = 2.9 g/cm{sup 3} and 2.72 g/cm{sup 3}, at T = 3000 K. We also simulated crystal TATB's reactivity under steady overdriven shock compression using the multi-scale shock technique. We conducted shock simulations with specified shock speeds of 8, 9, and 10 km/s for up to 0.43 ns duration, enabling us to track the

Molecular Dynamics Studies of Thermal Induced Chemistry in TATB

NASA Astrophysics Data System (ADS)

Quenneville, Jason; Germann, Timothy

2007-06-01

A reactive force field (ReaxFF^2) is used with molecular dynamics to probe the chemistry induced by intense heating (accelerated `cook-off') of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Large-system simulations are desired for TATB because of the high degree of carbon clustering expected in this material. Using small, 800-atom, simulations, we will show the reaction rate as a function of temperature and density as well as the time evolution of reaction products. A larger simulation (with 14,000 atoms) will illustrate the effect of system size on both carbon clustering and reaction rate. Insight into the mechanisms of product formation will be given, as well as the chemical structure (graphitic or diamond-like) of the carbon clusters obtained. ^2 A. C. T. Van Duin, et al, J. Phys. Chem. A, 1005, 9396 (2001).

Ignition and growth reactive flow modeling of recent HMX/TATB detonation experiments

NASA Astrophysics Data System (ADS)

Tarver, Craig M.

2017-01-01

Two experimental studies in which faster HMX detonation waves produced oblique detonation waves in adjoining slower detonating TATB charges were modeled using the Ignition and Growth (I&G) reactive flow detonation model parameters for PBX 9501 (95% HMX / 2.5% Estane / 2.5% BDNPA/F) and PBX 9502 (95% TATB / 5% Kel-F binder). Matignon et al. used X1 explosive (96% HMX / 4% binder) to drive an oblique detonation wave into an attached charge of T2 explosive (97% TATB / 3% binder). The flow angles were measured in the T2 shock initiation region and in steady T2 detonation. Anderson et al. used detonating PBX 9501 slabs of various thicknesses ranging from 0.56 mm to 2.5 mm to create oblique detonation waves in 8 mm thick slabs of PBX 9502. Several diagnostics were employed to: photograph the waves; measure detonation velocities and flow angles; and determine the output of the PBX 9501 slabs, the PBX 9502 slabs, and the "initiation regions" using LiF windows and PDV probes.

Effect of microwave irradiation on TATB explosive (II): temperature response and other risk.

PubMed

Yu, Weifei; Zhang, Tonglai; Zuo, Jun; Huang, Yigang; Li, Gang; Han, Chao; Li, Jinshan; Huang, Hui

2010-01-15

TATB (1,3,5-triamino-2,4,6-trinitrobenzene) explosives were safely irradiated with microwave and showed no visible change according to XPS and XRD spectra. Temperature of TATB sample increased quickly at the beginning and gently during sequent continuous irradiation with temperature less than 140 degrees C after 60 min, 480 W irradiation, and increased more quickly in 300 g at 480 W than in 150 g at 480 W, both implied that heat dissipation was in the majority of microwave energy. Two major risk factors in microwave irradiation were concerned including overheating which should be avoidable with temperature monitor and microwave discharge which should be controllable experimentally though dielectric breakdown mechanism was not elucidated theoretically yet.

Numerical study on tailoring the shock sensitivity of TATB-based explosives using mesostructural features

NASA Astrophysics Data System (ADS)

Springer, H. Keo

2017-06-01

Advanced manufacturing techniques offer control of explosive mesostructures necessary to tailor its shock sensitivity. However, structure-property relationships are not well established for explosives so there is little material design guidance for these techniques. The objective of this numerical study is to demonstrate how TATB-based explosives can be sensitized to shocks using mesostructural features. For this study, we use LX-17 (92.5%wt TATB, 7.5%wt Kel-F 800) as the prototypical TATB-based explosive. We employ features with different geometries and materials. HMX-based explosive features, high shock impedance features, and pores are used to sensitive the LX-17. Simulations are performed in the multi-physics hydrocode, ALE3D. A reactive flow model is used to simulate the shock initiation response of the explosives. Our metric for shock sensitivity in this study is run distance to detonation as a function of applied pressure. These numerical studies are important because they guide the design of novel energetic materials. This work was performed under the auspices of the United States Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LLNL-ABS-724986.

Dependence of Plastic TATB Shock-Wave Sensitivity on Temperature, Density and Technology Factors

NASA Astrophysics Data System (ADS)

Vlasov, Yu. A.; Kosolapov, V. B.; Fomicheva, L. V.; Khabarov, I. P.

1999-06-01

Mixed TATB-based HE is the most perspective because of the manufacture and exploitation safety of its items. At the same time the safety of these explosive, at high temperatures, which take place at emergencies, causes the certain anxiety. Plastic TATB shock-wave sensitivity (SWS) researches has shown that temperature as one of the important factors of external influence is not always the determining reason of SWS change. It is known that density influence on SWS significantly. At the same time density depends on temperature and technology of details manufacturing. In this connection in this work the temperature dependence of plastic TATB SWS was studied in view of convertible and irreversible changes of density (p) under heating at -50[C up to 90[C . It is shown that during these influences the dependence of threshold pressure of initiation (P) from temperature is explained, first of all, by change of HE density, caused by its thermal expansion (compression), and also by irreversible changes of p and HE structure, arising at heating. It is found also that the share of irreversible change of density depends on technology of HE details manufacturing and is explained by relaxation of residual pressure in them. The mentioned relaxation is finished after the first cycles of thermal influence. The value of density change, caused by this factor, depends on temperature and duration of heating.

A small-scale experiment using microwave interferometry to investigate detonation and shock-to-detonation transition in pressed TATB

NASA Astrophysics Data System (ADS)

Renslow, Peter John

A small-scale characterization test utilizing microwave interferometry was developed to dynamically measure detonation and run to detonation distance in explosives. The technique was demonstrated by conducting two experimental series on the well-characterized explosive triaminotrinitrobenzene (TATB). In the first experiment series, the detonation velocity was observed at varying porosity. The velocity during TATB detonation matched well with predictions made using CHEETAH and an empirical relation from the Los Alamos National Laboratory (LANL). The microwave interferometer also captured unsteady propagation of the reaction when a low density charge was near the failure diameter. In the second experiment series, Pop-plots were produced using data obtained from shock initiation of the TATB through a polymethyl methacrylate (PMMA) attenuator. The results compared well to wedge test data from LANL despite the microwave interferometer test being of substantially smaller scale. The results showed the test method is attractive for rapid characterization of new and improvised explosive materials.

Detonation in TATB Hemispheres

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

Druce, B; Souers, P C; Chow, C

2004-03-17

Streak camera breakout and Fabry-Perot interferometer data have been taken on the outer surface of 1.80 g/cm{sup 3} TATB hemispherical boosters initiated by slapper detonators at three temperatures. The slapper causes breakout to occur at 54{sup o} at ambient temperatures and 42{sup o} at -54 C, where the axis of rotation is 0{sup o}. The Fabry velocities may be associated with pressures, and these decrease for large timing delays in breakout seen at the colder temperatures. At room temperature, the Fabry pressures appear constant at all angles. Both fresh and decade-old explosive are tested and no difference is seen. Themore » problem has been modeled with reactive flow. Adjustment of the JWL for temperature makes little difference, but cooling to -54 C decreases the rate constant by 1/6th. The problem was run both at constant density and with density differences using two different codes. The ambient code results show that a density difference is probably there but it cannot be quantified.« less

Proton Relaxation in 1, 3, 5-Triamino-2, 4, 6-Trinitrobenzene (TATB).

DTIC Science & Technology

1980-06-16

AD-AO? 209 NAVAL RESEARCH LAB WASHINGTON DC F/G 7/4 PROTON RELAXATION IN 1. 3, 5-TRIAMINO-2, 4. 6-TRINITROBENZENE C-ETC(Ul~JUN A0 A N GARROWAY , H A...TATB) 1 April - 31 September 1979 S. PERFORMING ORG. REPORT NUMBER 7. AUTHOR(a) S. CONTRACT OR GRANT NUMBER(@) A.N. Garroway and H.A. Resing DE-AP-03

Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies

NASA Astrophysics Data System (ADS)

Pollard, Travis P.; Beck, Thomas L.

2018-06-01

Attempts to establish an absolute single-ion hydration free energy scale have followed multiple strategies. Two central themes consist of (1) employing bulk pair thermodynamic data and an underlying interfacial-potential-free model to partition the hydration free energy into individual contributions [Marcus, Latimer, and tetraphenyl-arsonium/tetraphenyl-borate (TATB) methods] or (2) utilizing bulk thermodynamic and cluster data to estimate the free energy to insert a proton into water, including in principle an interfacial potential contribution [the cluster pair approximation (CPA)]. While the results for the hydration free energy of the proton agree remarkably well between the three approaches in the first category, the value differs from the CPA result by roughly +10 kcal/mol, implying a value for the effective electrochemical surface potential of water of -0.4 V. This paper provides a computational re-analysis of the TATB method for single-ion free energies using quasichemical theory. A previous study indicated a significant discrepancy between the free energies of hydration for the TA cation and the TB anion. We show that the main contribution to this large computed difference is an electrostatic artifact arising from modeling interactions in periodic boundaries. No attempt is made here to develop more accurate models for the local ion/solvent interactions that may lead to further small free energy differences between the TA and TB ions, but the results clarify the primary importance of interfacial potential effects for analysis of the various free energy scales. Results are also presented, related to the TATB assumption in the organic solvents dimethyl sulfoxide and 1,2-dichloroethane.

Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios.

PubMed

Song, Ken-Peng; Ren, Fu-de; Zhang, Shu-Hai; Shi, Wen-Jing

2016-10-01

A molecular dynamics method was employed to study the binding energies associated with the cocrystallization (at selected crystal planes) of either 1,3,5-triamino-2,4,6-trinitro-benzene (TATB), 1,1-diamino-2,2-dinitroethylene, 3-nitro-1,2,4-triazol-5-one (TATB, FOX-7, and NTO, respectively, all of which are explosives), or N,N-dimethylformamide (DMF, a nonenergetic solvent) in various molar ratios with 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane in its α and β conformations (α-HMX and β-HMX, respectively). The results showed that the cocrystals with low molar ratios (2:1, 1:1, 1:2, and 1:3) were the most stable. The binding energies of HMX/NTO and HMX/DMF were larger than those of HMX/TATB and HMX/FOX-7. According to the calculated stabilities, HMX prefers to adopt its α form in HMX/TATB and its β form in HMX/NTO, whereas the two forms coexist in HMX/FOX-7. For HMX/TATB, HMX/NTO, and α-HMX/FOX-7, increasing the proportion of the cocrystal component with the highest detonation heat (HMX in the first two cases, FOX-7 in the latter) increases the detonation heat, velocity, and pressure of the cocrystal. However, increasing the proportion of the component with the highest detonation heat in β-HMX/FOX-7 and γ-CL-20/FOX-7 increases the detonation heat of the cocrystal but decreases its detonation velocity. An investigation of the surface electrostatic potential revealed how the sensitivity changes upon cocrystal formation. Graphical Abstract Surface electrostatic potential of HMX/TATB.

Ultrafast Shock Compression Hugoniot Data of beta-CL-20 and TATB Thin Films

NASA Astrophysics Data System (ADS)

Zaug, Joseph; Armstrong, Michael; Grivickas, Paulius; Tappan, Alexander; Kohl, Ian; Rodriguez, Mark; Knepper, Robert; Crowhurst, Jonathan; Stavrou, Elissaios; Bastea, Sorin

2017-06-01

The shock induced initiation threshold of two energetic materials, CL-20 and TATB are remarkably different; CL-20 is a relatively shock sensitive energetic material and TATB is considered an insensitive high explosive (IHE). Here we report ultrafast laser-based shockwave hydrodynamic data on the 100 ps timescale with 10 ps time resolution to further develop density dependent unreacted shock Hugoniot equations of state (UEOS) and to elucidate ultrafast timescale shock initiation processes for these two vastly different HEs. Thin film samples were made by vacuum thermal evaporation of the explosive on a deposited aluminum ablator layer. The deposited explosives were characterized by scanning electron microscopy, surface profilometry, and x-ray diffraction. Our preliminary UEOS results (up range of 1.3 - 1.8 km/s) from shock compressed beta-CL-20 agree reasonably well with extrapolated pseudo-velocities computed from epsilon-CL-20 isothermal diamond-anvil cell EOS measurements. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporati.

Shock Initiation of Thermally Expanded TATB

NASA Astrophysics Data System (ADS)

Mulford, Roberta; Swift, Damian

2011-06-01

The plastic-bonded explosive PBX-9502 undergoes unusual hysteretic thermal expansion, or ``ratchet growth'' as a consequence of the uniaxial thermal expansion of the graphitic structure of the major component, TATB explosive. Upon thermal cycling, the density of the material can be reduced by as much as 9%, resulting in a distinct increase in the shock sensitivity of the solid. Run distances to detonation have been measured in thermally expanded samples of PBX-9502, using embedded particle velocity gauges and shock tracker gauges. Uniaxial shocks were generated using a light gas gun, to provide a repeatable stimulus for initiation of detonation. We have applied a porosity model to adjust standard Pop plot data to the reduced density of our samples, to investigate whether the sensitivity of the PBX 9502 increases ideally with the decreasing density, or whether the microscopically non-uniform expansion that occurs during ``ratchet growth'' leads to abnormal sensitivity, possibly as a result of cracking or debonding from the binder, as observed in micrographs of the sample.

Genetic Evidence for a Tight Cooperation of TatB and TatC during Productive Recognition of Twin-Arginine (Tat) Signal Peptides in Escherichia coli

PubMed Central

Lausberg, Frank; Fleckenstein, Stefan; Kreutzenbeck, Peter; Fröbel, Julia; Rose, Patrick; Müller, Matthias; Freudl, Roland

2012-01-01

The twin arginine translocation (Tat) pathway transports folded proteins across the cytoplasmic membrane of bacteria. Tat signal peptides contain a consensus motif (S/T-R-R-X-F-L-K) that is thought to play a crucial role in substrate recognition by the Tat translocase. Replacement of the phenylalanine at the +2 consensus position in the signal peptide of a Tat-specific reporter protein (TorA-MalE) by aspartate blocked export of the corresponding TorA(D+2)-MalE precursor, indicating that this mutation prevents a productive binding of the TorA(D+2) signal peptide to the Tat translocase. Mutations were identified in the extreme amino-terminal regions of TatB and TatC that synergistically suppressed the export defect of TorA(D+2)-MalE when present in pairwise or triple combinations. The observed synergistic suppression activities were even more pronounced in the restoration of membrane translocation of another export-defective precursor, TorA(KQ)-MalE, in which the conserved twin arginine residues had been replaced by lysine-glutamine. Collectively, these findings indicate that the extreme amino-terminal regions of TatB and TatC cooperate tightly during recognition and productive binding of Tat-dependent precursor proteins and, furthermore, that TatB and TatC are both involved in the formation of a specific signal peptide binding site that reaches out as far as the end of the TatB transmembrane segment. PMID:22761916

Genetic evidence for a tight cooperation of TatB and TatC during productive recognition of twin-arginine (Tat) signal peptides in Escherichia coli.

PubMed

Lausberg, Frank; Fleckenstein, Stefan; Kreutzenbeck, Peter; Fröbel, Julia; Rose, Patrick; Müller, Matthias; Freudl, Roland

2012-01-01

The twin arginine translocation (Tat) pathway transports folded proteins across the cytoplasmic membrane of bacteria. Tat signal peptides contain a consensus motif (S/T-R-R-X-F-L-K) that is thought to play a crucial role in substrate recognition by the Tat translocase. Replacement of the phenylalanine at the +2 consensus position in the signal peptide of a Tat-specific reporter protein (TorA-MalE) by aspartate blocked export of the corresponding TorA(D(+2))-MalE precursor, indicating that this mutation prevents a productive binding of the TorA(D(+2)) signal peptide to the Tat translocase. Mutations were identified in the extreme amino-terminal regions of TatB and TatC that synergistically suppressed the export defect of TorA(D(+2))-MalE when present in pairwise or triple combinations. The observed synergistic suppression activities were even more pronounced in the restoration of membrane translocation of another export-defective precursor, TorA(KQ)-MalE, in which the conserved twin arginine residues had been replaced by lysine-glutamine. Collectively, these findings indicate that the extreme amino-terminal regions of TatB and TatC cooperate tightly during recognition and productive binding of Tat-dependent precursor proteins and, furthermore, that TatB and TatC are both involved in the formation of a specific signal peptide binding site that reaches out as far as the end of the TatB transmembrane segment.

Modeling initiation trains based on HMX and TATB

NASA Astrophysics Data System (ADS)

Drake, R. C.; Maisey, M.

2017-01-01

There will always be a requirement to reduce the size of initiation trains. However, as the size is reduced the performance characteristics can be compromised. A detailed science-based understanding of the processes (ignition and growth to detonation) which determine the performance characteristics is required to enable compact and robust initiation trains to be designed. To assess the use of numerical models in the design of initiation trains a modeling study has been undertaken, with the aim of understanding the initiation of TATB and HMX charges by a confined, surface mounted detonator. The effect of detonator diameter and detonator confinement on the formation of dead zones in the acceptor explosives has been studied. The size of dead zones can be reduced by increasing the diameter of the detonator and by increasing the impedance of the confinement. The implications for the design of initiation trains are discussed.

Chemistry resolved kinetic flow modeling of TATB based explosives

NASA Astrophysics Data System (ADS)

Vitello, Peter; Fried, Laurence E.; William, Howard; Levesque, George; Souers, P. Clark

2012-03-01

Detonation waves in insensitive, TATB-based explosives are believed to have multiple time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. We term our model chemistry resolved kinetic flow, since CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. We present here two variants of our new rate model and comparison with hot, ambient, and cold experimental data for PBX 9502.

Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

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

Vitello, P A; Fried, L E; Howard, W M

2011-07-21

Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. They use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. They term their model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonationmore » wave and calculates EOS values based on the concentrations. A HE-validation suite of model simulations compared to experiments at ambient, hot, and cold temperatures has been developed. They present here a new rate model and comparison with experimental data.« less

Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals

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

Kroonblawd, Matthew P.; Sewell, Thomas D., E-mail: sewellt@missouri.edu; Maillet, Jean-Bernard, E-mail: jean-bernard.maillet@cea.fr

2016-02-14

In this report, we characterize the kinetics and dynamics of energy exchange between intramolecular and intermolecular degrees of freedom (DoF) in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). All-atom molecular dynamics (MD) simulations are used to obtain predictions for relaxation from certain limiting initial distributions of energy between the intra- and intermolecular DoF. The results are used to parameterize a coarse-grained Dissipative Particle Dynamics at constant Energy (DPDE) model for TATB. Each TATB molecule in the DPDE model is represented as an all-atom, rigid-molecule mesoparticle, with explicit external (molecular translational and rotational) DoF and coarse-grained implicit internal (vibrational) DoF. In addition to conserving linearmore » and angular momentum, the DPDE equations of motion conserve the total system energy provided that particles can exchange energy between their external and internal DoF. The internal temperature of a TATB molecule is calculated using an internal equation of state, which we develop here, and the temperatures of the external and internal DoF are coupled using a fluctuation-dissipation relation. The DPDE force expression requires specification of the input parameter σ that determines the rate at which energy is exchanged between external and internal DoF. We adjusted σ based on the predictions for relaxation processes obtained from MD simulations. The parameterized DPDE model was employed in large-scale simulations of shock compression of TATB. We show that the rate of energy exchange governed by σ can significantly influence the transient behavior of the system behind the shock.« less

Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

NASA Astrophysics Data System (ADS)

Vitello, Peter; Fried, Lawrence; Howard, Mike; Levesque, George; Souers, Clark

2011-06-01

Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to ALE hydrodynamics codes to model detonations. We term our model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculate EOS values based on the concentrations. A validation suite of model simulations compared to recent high fidelity metal push experiments at ambient and cold temperatures has been developed. We present here a study of multi-time scale kinetic rate effects for these experiments. Prepared by LLNL under Contract DE-AC52-07NA27344.

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

Machine Learning Intermolecular Potentials for 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry-Adapted Perturbation Theory

DTIC Science & Technology

2018-04-25

unlimited. NOTICES Disclaimers The findings in this report are not to be construed as an official Department of the Army position unless so...this report, intermolecular potentials for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) are developed using machine learning techniques. Three...potentials based on support vector regression, kernel ridge regression, and a neural network are fit using symmetry-adapted perturbation theory. The

Detection mechanism of perovskite BFO (1 1 1) membrane for FOX-7 and TATB gases: molecular-scale insight into sensing ultratrace explosives

NASA Astrophysics Data System (ADS)

Bian, Liang; Li, Hai-long; Song, Mian-Xin; Dong, Fa-Qin; Zhang, Xiao-yan; Hou, Wen-ping

2017-03-01

Perovskite bismuth ferrite-BFO (1 1 1) membranes, as potential-sensitive electrochemical sensors, are investigated for the detection of high-energy-density materials by molecular dynamics (MD) and density functional theory (DFT) calculations. For the detection mechanism of the sensitive 1, 1-diamino-2, 2-dinitroethylene (FOX-7) gases, both a cation bridge and electrostatic models can be used to explain the STM signatures as 0.02-0.04 V (single) and 0.03~0.05 V (coverage) over a wide range (0-0.1 V) of bias voltages. For insensitive 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) gases interacting with the surface of a BFO (1 1 1) membrane, the charge signature can be as high as 0.08 V (coverage: 0.06 V). Analysis indicates a significant difference from the detection mechanism observed for FOX-7 gases; that is, the molecularly intact bidentate bridge configuration with only -\\text{NO}2- bonds binds to both Fe and Bi atoms. These differences are attributed so that the surface O2- of BFO will capture a part of the surface electron of the -NO2 group, creating a 2p-hole defect (h+) which annihilates a spinning upward (↑) Fe3+, forming a spinning downward (↓) Fe2+. The -NO2 electron decreases 0.35 e (single FOX-7; coverage FOX-7: 0.24 e) and 0.56 e (single TATB; coverage TATB: 0.06 e). Such a system could open up new ideas in the design and application of BFO-based sensors.

Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

Detonation shock dynamics with an acceleration relation for nitromethane and TATB

NASA Astrophysics Data System (ADS)

Swift, Damian; Kraus, Richard; Mulford, Roberta; White, Stephen

2015-06-01

The propagation of curved detonation waves has been treated phenomenologically through models of the speed D of a detonation wave as a function of its curvature K, in the Whitham-Bdzil-Lambourn model, also known as detonation shock dynamics. D(K) relations, and the edge angle with adjacent material, have been deduced from the steady shape of detonation waves in long rods and slabs of explosive. Nonlinear D(K) relations have proven necessary to interpret data from charges of different diameter, and even then the D(K) relation may not transfer between diameters. This is an indication that the D(K) relation oversimplifies the kinematics. It is also possible to interpret wave-shape data in terms of an acceleration relation, as used in Brun's Jouguet relaxe model. One form of acceleration behavior is to couple an asymptotic D(K) relation with a time-dependent relaxation toward it from the instantaneous, local speed. This approach is also capable of modeling overdriving of a detonation by a booster. Using archival data for the TATB-based explosive EDC35 and for nitromethane, we found that a simple linear asymptotic D(K) relation with a constant relaxation rate was able to reproduce the experimental wave-shapes better, with fewer parameters, than a nonlinear instantaneous D(K) relation. This work was performed in part under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Oblique impact and friction of HMX and/or TATB-based PBXs

NASA Astrophysics Data System (ADS)

Picart, Didier; Junqua-Moullet, Alexandra

2017-06-01

Transportation, handling, vibrations can lead to moderate compressive but dynamic loadings requiring the characterization of the safety of PBXs submitted to such scenarios. Knowing that ignition can occur at a lower critical height during a fall on an inclined surface than a normal impact, the attention is focused in this paper on the heating due to the friction between PBXs and surfaces. A lot of experiments have been made using free-falling samples in vertical drop configurations on inclined targets or pendulum (skid) drop configurations (Green et al. 1971; Randolph et al. 1976). Data obtained on our HMX and/or TATB-based plastic-bonded explosives using pendulum drop configurations will be detailed. Evaluation of the heating due to friction requires the determination of the tangential projectile/target relative displacement and the contact pressure. The pressure is related to the normal force during the impact and the evolving contact surface, the latter being evaluated using a series of normal impacts. The aim of our paper is to compare the experimental diameter of the contact zones to (i) the classical Hertz's theory of contacting elastic solids and (ii) a spring-mass description of the impact. Data and models are then used to evaluate the increase of the temperature at the projectile/target interface for our explosives. We highlight the experimental bias which has already been attributed to the grits used to mimic the roughness of the surfaces.

Large Area and Short-Pulse Shock Initiation of a Tatb/hmx Mixed Explosive

NASA Astrophysics Data System (ADS)

Guiji, Wang; Chengwei, Sun; Jun, Chen; Cangli, Liu; Jianheng, Zhao; Fuli, Tan; Ning, Zhang

2007-12-01

The large area and short-pulse shock initiation experiments on the plastic bonded mixed explosive of TATB(80%) and HMX(15%) have been performed with an electric gun where a Mylar flyer of 10-19 mm in diameter and 0.05˜0.30 mm in thickness was launched by an electrically exploding metallic bridge foil. The cylindrical explosive specimens (Φ16 mm×8 mm in size) were initiated by the Mylar flyers in thickness of 0.07˜0.20 mm, which induced shock pressure in specimen was of duration ranging from 0.029 to 0.109 μs. The experimental data were treated with the DRM(Delayed Robbins-Monro) procedure and to provide the initiation threshold of flyer velocities at 50% probability are 3.398˜1.713 km/s and that of shock pressure P 13.73˜5.23 GPa, respectively for different pulse durations. The shock initiation criteria of the explosive specimen at 50% and 100% probabilities are yielded. In addition, the 30° wedged sample was tested and the shock to detonation transition (SDT) process emerging on its inclined surface was diagnosed with a device consisting of multiple optical fiber probe, optoelectronic transducer and digital oscilloscope. The POP plot of the explosive has been gained from above SDT data.

Studying multiply shocked states in HMX and TATB based explosives with a gas gun ring up geometry

NASA Astrophysics Data System (ADS)

Ferguson, James; Finnegan, Simon; Millett, Jeremy; Goff, Michael

2017-06-01

A series of ring up shots investigating partially reacted and multiply shocked states in both HMX and TATB based explosives are reported on. Results of experiments using PCTFE and LiF in place of the explosives are also described. The experiments were performed using 50 mm diameter bore and 70 mm diameter bore single stage gas guns. By locating the target between a high impedance copper flyer and sapphire window, shocks of increasing magnitude are reflected into the target at each interface. The particle velocity at the target-window interface was measured using multiple points of HetV reflected from an 800 nm layer of gold sputtered onto the sapphire. The stress state at the target-flyer interface were observed using manganin gauges. A range of different input pressures were investigated, these were picked to either allow a comparison to double shock and particle velocity work, or to provide the maximum number of rings within the one dimensional time. For the inert shots input pressures matched the explosive shots.

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.

Evolution of Carbon Clusters in the Detonation Products of the Triaminotrinitrobenzene (TATB)-Based Explosive PBX 9502

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

Watkins, Erik B.; Velizhanin, Kirill A.; Dattelbaum, Dana M.

Here, the detonation of carbon-rich high explosives yields solid carbon as a major constituent of the product mixture and, depending on the thermodynamic conditions behind the shock front, a variety of carbon allotropes and morphologies may form and evolve. We applied time-resolved small angle x-ray scattering (TR-SAXS) to investigate the dynamics of carbon clustering during detonation of PBX 9502, an explosive composed of triaminotrinitrobenzene (TATB) and 5 wt% fluoropolymer binder. Solid carbon formation was probed from 0.1 to 2.0 μs behind the detonation front and revealed rapid carbon cluster growth which reached a maximum after ~200 ns. The late-time carbonmore » clusters had a radius of gyration of 3.3 nm which is consistent with 8.4 nm diameter spherical particles and matched particle sizes of recovered products. Simulations using a clustering kinetics model were found to be in good agreement with the experimental measurements of cluster growth when invoking a freeze-out temperature, and temporal shift associated with the initial precipitation of solid carbon. Product densities from reactive flow models were compared to the electron density contrast obtained from TR-SAXS and used to approximate the carbon cluster composition as a mixture of 20% highly ordered (diamond-like) and 80% disordered carbon forms, which will inform future product equation of state models for solid carbon in PBX 9502 detonation product mixtures.« less

Evolution of Carbon Clusters in the Detonation Products of the Triaminotrinitrobenzene (TATB)-Based Explosive PBX 9502

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

Watkins, Erik B.; Velizhanin, Kirill A.; Dattelbaum, Dana M.

The detonation of carbon-rich high explosives yields solid carbon as a major constituent of the product mixture and, depending on the thermodynamic conditions behind the shock front, a variety of carbon allotropes and morphologies may form and evolve. We applied time-resolved small angle x-ray scattering (TR-SAXS) to investigate the dynamics of carbon clustering during detonation of PBX 9502, an explosive composed of triaminotrinitrobenzene (TATB) and 5 wt% fluoropolymer binder. Solid carbon formation was probed from 0.1 to 2.0 μs behind the detonation front and revealed rapid carbon cluster growth which reached a maximum after ~200 ns. The late-time carbon clustersmore » had a radius of gyration of 3.3 nm which is consistent with 8.4 nm diameter spherical particles and matched particle sizes of recovered products. Simulations using a clustering kinetics model were found to be in good agreement with the experimental measurements of cluster growth when invoking a freeze-out temperature, and temporal shift associated with the initial precipitation of solid carbon. Product densities from reactive flow models were compared to the electron density contrast obtained from TR-SAXS and used to approximate the carbon cluster composition as a mixture of 20% highly ordered (diamond-like) and 80% disordered carbon forms, which will inform future product equation of state models for solid carbon in PBX 9502 detonation product mixtures.« less

Evolution of Carbon Clusters in the Detonation Products of the Triaminotrinitrobenzene (TATB)-Based Explosive PBX 9502

DOE PAGES

Watkins, Erik B.; Velizhanin, Kirill A.; Dattelbaum, Dana M.; ...

2017-08-15

Here, the detonation of carbon-rich high explosives yields solid carbon as a major constituent of the product mixture and, depending on the thermodynamic conditions behind the shock front, a variety of carbon allotropes and morphologies may form and evolve. We applied time-resolved small angle x-ray scattering (TR-SAXS) to investigate the dynamics of carbon clustering during detonation of PBX 9502, an explosive composed of triaminotrinitrobenzene (TATB) and 5 wt% fluoropolymer binder. Solid carbon formation was probed from 0.1 to 2.0 μs behind the detonation front and revealed rapid carbon cluster growth which reached a maximum after ~200 ns. The late-time carbonmore » clusters had a radius of gyration of 3.3 nm which is consistent with 8.4 nm diameter spherical particles and matched particle sizes of recovered products. Simulations using a clustering kinetics model were found to be in good agreement with the experimental measurements of cluster growth when invoking a freeze-out temperature, and temporal shift associated with the initial precipitation of solid carbon. Product densities from reactive flow models were compared to the electron density contrast obtained from TR-SAXS and used to approximate the carbon cluster composition as a mixture of 20% highly ordered (diamond-like) and 80% disordered carbon forms, which will inform future product equation of state models for solid carbon in PBX 9502 detonation product mixtures.« less

Influence of Small Change of Porosity on Shock Initiation of an HMX/TATB/Viton Explosive and Ignition and Growth Modeling

NASA Astrophysics Data System (ADS)

Liu, Yan; Hussain, Tariq; Huang, Fenglei; Duan, Zhuoping

2016-07-01

All solid explosives in practical use are more or less porous. Although it is known that the change in porosity affects the shock sensitivity of solid explosives, the effect of small changes in porosity on the sensitivity needs to be determined for safe and efficient use of explosive materials. In this study, the influence of a small change in porosity on shock initiation and the subsequent detonation growth process of a plastic-bonded explosive PBXC03, composed of 87% cyclotetramethylene-tetranitramine (HMX), 7% triaminotrinitrobenzene (TATB), and 6% Viton by weight, are investigated by shock to detonation transition experiments. Two explosive formulations of PBXC03 having the same initial grain sizes pressed to 98 and 99% of theoretical mass density (1.873 g/cm3) respectively are tested using the in situ manganin piezoresistive pressure gauge technique. Numerical modeling of the experiments is performed using an ignition and growth reactive flow model. Reasonable agreement with the experimental results is obtained by increasing the growth term coefficient in the Lee-Tarver ignition and growth model with porosity. Combining the experimental and simulation results shows that the shock sensitivity increases with porosity for PBXC03 having the same explosive initial grain sizes for the pressures (about 3.1 GPa) applied in the experiments.

Shock Initiation of Wedge-shaped Explosive Measured with Smear Camera and Photon Doppler Velocimetry

NASA Astrophysics Data System (ADS)

Gu, Yan

2017-06-01

Triaminotrinitrobenzene (TATB) is an important insensitive high explosive in conventional weapons due to its safety and high energy. In order to have an insight into the shock initiation performance of a TATB-based insensitive high explosive (IHE), experimental measurements of the particle velocity histories of the TATB-based Explosive using Photon Doppler Velocimetry and shock wave profile of the TATB-based explosive using High Speed Rotating Mirror Smear Camera had been performed. In this paper, we would describe the shock initiation performance of the TATB-based explosive by run-to-detonation distance and the particle velocity history at an initialization shock of about 7.9 GPa. The parameters of hugoniot of unreacted the TATB-based explosive and Pop relationship could be derived with the particle velocity history obtained in this paper.

Initial assembly steps of a translocase for folded proteins

PubMed Central

Blümmel, Anne-Sophie; Haag, Laura A.; Eimer, Ekaterina; Müller, Matthias; Fröbel, Julia

2015-01-01

The so-called Tat (twin-arginine translocation) system transports completely folded proteins across cellular membranes of archaea, prokaryotes and plant chloroplasts. Tat-directed proteins are distinguished by a conserved twin-arginine (RR-) motif in their signal sequences. Many Tat systems are based on the membrane proteins TatA, TatB and TatC, of which TatB and TatC are known to cooperate in binding RR-signal peptides and to form higher-order oligomeric structures. We have now elucidated the fine architecture of TatBC oligomers assembled to form closed intramembrane substrate-binding cavities. The identification of distinct homonymous and heteronymous contacts between TatB and TatC suggest that TatB monomers coalesce into dome-like TatB structures that are surrounded by outer rings of TatC monomers. We also show that these TatBC complexes are approached by TatA protomers through their N-termini, which thereby establish contacts with TatB and membrane-inserted RR-precursors. PMID:26068441

Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloranisole

DOEpatents

Ott, Donald G.; Benziger, Theodore M.

1990-01-01

Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

DOEpatents

Ott, Donald G.; Benziger, Theodore M.

1991-01-01

Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

DOEpatents

Ott, D.G.; Benziger, T.M.

1991-03-05

Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole is described. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB. 8 figures.

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

Ritter, Boyd

Insensitive high explosives (IHEs) based on 1,3,5-triamino 2,4,6-trinitro-benzene (TATB) are the IHEs of choice for use in nuclear warheads over conventional high explosives when safety is the only consideration, because they are very insensitive to thermal or mechanical initiation stimuli. It is this inherent insensitivity to high temperatures, shock, and impact, which provides detonation design challenges when designing TATB explosive systems while at the same time providing a significant level of protection against accidental initiation. Although classified as IHE, over the past few years the focus on explosive safety has demonstrated that the shock sensitivity of TATB is influenced withmore » respect to temperature. A number of studies have been performed on TATB and TATB formulations, plastic bonded explosives (PBX) 9502, and LX-17-01 (LX-17), which demonstrates the increase in shock sensitivity of the explosive after it has been preheated or thermally cycled over various temperature ranges. Many studies suggest the change in sensitivity is partly due to the decomposition rates of the temperature elevated TATB. Others point to the coefficient of thermal expansion, the crystalline structures of TATB and/or the combination of all factors, which create voids which can become active hot spots. During thermal cycling, TATB is known to undergo an irreversible increase in specific volume called ratchet growth. This increase in specific volume correlates to a decrease in density. This decrease in density and increase in volume, demonstrate the creations of additional void spaces which could serve as potential new initiation hot spots thus, increasing the overall sensitivity of the HE. This literature review evaluates the published works to understand why the shock sensitivity of TATB-based plastic bonded explosives (PBXs) changes with temperature.« less

Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study.

PubMed

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

2016-06-09

We carried out reactive molecular dynamics simulations by ReaxFF to study the initial events of an insensitive high explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) against various thermal stimuli including constant-temperature heating, programmed heating, and adiabatic heating to simulate TATB suffering from accidental heating in reality. Cluster evolution at the early stage of the thermal decomposition of condensed TATB was the main focus as cluster formation primarily occurs when TATB is heated. The results show that cluster formation is the balance of the competition of intermolecular collision and molecular decomposition of TATB, that is, an appropriate temperature and certain duration are required for cluster formation and preservation. The temperature in the range of 2000-3000 K was found to be optimum for fast formation and a period of preservation. Besides, the intra- and intermolecular H transfers are always favorable, whereas the C-NO2 partition was favorable at high temperature. The simulation results are helpful to deepen the insight into the thermal properties of condensed TATB.

Determination of the radiation resistance order of high explosives by the two dimensional correlation X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Sui, Heliang; Hao, Xiaofei; Luo, Yiwei; Xu, Jinjiang; Zhong, Fachun; Xu, Ruijuan

2017-09-01

Two-dimensional X-ray photoelectron spectroscopy (2DXPS) was employed to obtain the radiation resistance order of high explosives. Mixed hexanitrohexaazaisowurtzitane (CL-20) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were irradiated by X-ray radiation. The time-dependent N1s XPS spectra were collected. 2DXPS was used to analyze the variation of the binding energy peaks. The main degradation time of TATB was longer than that of CL-20. CL-20 changes occurred prior to that of TATB during radiation. These changes suggest that TATB exhibited higher radiation resistance property than CL-20. 2DXPS is a very useful method to distinguish the radiation resistance orders of materials.

LX-17-1 Stockpile Returned Material Lot Comparison

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

Gagliardi, F.; Pease, S.; Willey, T.

2015-02-18

Many different lots of LX-17 have been produced over the years. Two varieties of LX-17, LX-17-0 and LX-17-1, have at one point or another been a part of the Livermore stockpile systems. LX-17-0 was made with dry-aminated TATB whereas LX-17-1 was made with wet-aminated TATB. Both versions have the same TATB to Kel-F 800 mass ratio of 92.5%/7.5%. Both kinds of LX-17 were formulated at Holston during the late 1970s or early to mid-1980s and were certified to have met the necessary specifications that cover the purity, particle size range, explosive to binder ratio, etc. In recent years, Trevor Willymore » and others have performed a detailed evaluation of solid parts made from each of the LX-17 lots manufactured at Holston. Using the Advanced Light Source at LBNL, Willey and his colleagues radiographed many samples from isostatic pressings using the same scanning conditions. In their investigation they identified that even though the bulk composition can be the same, there may exist a large spread in how smoothly the TATB and binder were distributed within the radiographed volume of different lots of material.1 Overall, the dry-aminated TATB-based material, LX-17-0, had a smooth TATB and binder distribution, whereas the wet-aminated TATB-based LX-17-1 showed a wide range of binder distributions. The results for five different LX-17-1 lots are shown in Figure 1. The wide variation in material distribution has raised the question about whether or not this sort variability will cause significant differences in mechanical behavior.« less

Nitrogen-rich heterocycles as reactivity retardants in shocked insensitive explosives.

PubMed

Manaa, M Riad; Reed, Evan J; Fried, Laurence E; Goldman, Nir

2009-04-22

We report the first quantum-based multiscale simulations to study the reactivity of shocked perfect crystals of the insensitive energetic material triaminotrinitrobenzene (TATB). Tracking chemical transformations of TATB experiencing overdriven shock speeds of 9 km/s for up to 0.43 ns and 10 km/s for up to 0.2 ns reveal high concentrations of nitrogen-rich heterocyclic clusters. Further reactivity of TATB toward the final decomposition products of fluid N(2) and solid carbon is inhibited due to the formation of these heterocycles. Our results thus suggest a new mechanism for carbon-rich explosive materials that precedes the slow diffusion-limited process of forming the bulk solid from carbon clusters and provide fundamental insight at the atomistic level into the long reaction zone of shocked TATB.

Anisotropy in the Ratchet Growth of PBX 9502

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

Schwarz, Ricardo Blum; Liu, Cheng; Thompson, Darla Graff

2015-03-12

TATB-based compactions and composites are known to undergo “ratchet growth”, an irreversible volume increase that occurs upon heating or cooling of a specimen. Ratchet growth likely arises because the coefficient of thermal expansion of the TATB crystals is strongly anisotropic, but the exact mechanism is not well-understood. TATB crystals in solid, plastic-bonded, explosive PBX 9502 parts can have a preferred crystallographic orientation (texture) caused by the compaction process. As a result, the irreversible strain associated with PBX 9502 ratchet growth is anisotropic. The present paper relates the magnitude of ratchet growth to the crystalline anisotropy of the TATB crystals. Themore » crystalline anisotropy is measured by x-ray diffraction and the ratchet growth is measured by a digital image-correlation technique.« less

Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations.

PubMed

Zhang, Luzheng; Zybin, Sergey V; van Duin, Adri C T; Dasgupta, Siddharth; Goddard, William A; Kober, Edward M

2009-10-08

We report molecular dynamics (MD) simulations using the first-principles-based ReaxFF reactive force field to study the thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at various densities and temperatures. TATB is known to produce a large amount (15-30%) of high-molecular-weight carbon clusters, whereas detonation of nitramines such as HMX and RDX (1,3,5-trinitroperhydro-1,3,5-triazine) generate predominantly low-molecular-weight products. In agreement with experimental observation, these simulations predict that TATB decomposition quickly (by 30 ps) initiates the formation of large carbonaceous clusters (more than 4000 amu, or approximately 15-30% of the total system mass), and HMX decomposition leads almost exclusively to small-molecule products. We find that HMX decomposes readily on this time scale at lower temperatures, for which the decomposition rate of TATB is about an order of magnitude slower. Analyzing the ReaxFF MD results leads to the detailed atomistic structure of this carbon-rich phase of TATB and allows characterization of the kinetics and chemistry related to this phase and their dependence on system density and temperature. The carbon-rich phase formed from TATB contains mainly polyaromatic rings with large oxygen content, leading to graphitic regions. We use these results to describe the initial reaction steps of thermal decomposition of HMX and TATB in terms of the rates for forming primary and secondary products, allowing comparison to experimentally derived models. These studies show that MD using the ReaxFF reactive force field provides detailed atomistic information that explains such macroscopic observations as the dramatic difference in carbon cluster formation between TATB and HMX. This shows that ReaxFF MD captures the fundamental differences in the mechanisms of such systems and illustrates how the ReaxFF may be applied to model complex chemical phenomena

In-Situ X-ray Tomography Observation of Structure Evolution in 1,3,5-Triamino-2,4,6-Trinitrobenzene Based Polymer Bonded Explosive (TATB-PBX) under Thermo-Mechanical Loading.

PubMed

Yuan, Zeng-Nian; Chen, Hua; Li, Jing-Ming; Dai, Bin; Zhang, Wei-Bin

2018-05-04

In order to study the fracture behavior and structure evolution of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)-based polymer bonded explosive in thermal-mechanical loading, in-situ studies were performed on X-ray computed tomography system using quasi-static Brazilian test. The experiment temperature was set from −20 °C to 70 °C. Three-dimensional morphology of cracks at different temperatures was obtained through digital image process. The various fracture modes were compared by scanning electron microscopy. Fracture degree and complexity were defined to quantitatively characterize the different types of fractures. Fractal dimension was used to characterize the roughness of the crack surface. The displacement field of particles in polymer bonded explosive (PBX) was used to analyze the interior structure evolution during the process of thermal-mechanical loading. It was found that the brittleness of PBX reduced, the fracture got more tortuous, and the crack surface got smoother as the temperature rose. At lower temperatures, especially lower than glass transition temperature of binders, there were slipping and shear among particles, and particles tended to displace and disperse; while at higher temperatures, especially above the glass transition temperature of binders, there was reorganization of particles and particles tended to merge, disperse, and reduce sizes, rather than displacing.

Amination of electrophilic aromatic compounds by vicarious nucleophilic substitution

DOEpatents

Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

2000-01-01

The present invention relates to a process to aminate electrophilic aromatic compounds by vicarious nucleophilic substitution of hydrogen using quaternary hydrazinium salts. The use of trialkylhydrazinium halide, e.g., trimethylhydrazinium iodide, as well as hydroxylamine, alkoxylamines, and 4-amino-1,2,4-triazole to produce aminated aromatic structures, such as 1,3-diamino-2,4,6-trinitrobenzene (DATB), 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and 3,5-diamino-2,4,6-trinitrotoluene (DATNT), is described. DATB and TATB are useful insensitive high explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

DOEpatents

Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

1996-01-01

The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from --H, or --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB of 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide. in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

DOEpatents

Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

1996-10-29

The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown within where X, Y, and Z are each independently selected from --H, or --NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB, or 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide, in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulfoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

Preparation of 1,3,5-triamo-2,4,6-trinitrobenzene of submicron particle size

DOEpatents

Rigdon, Lester P [Livermore, CA; Moody, Gordon L [Tracy, CA; McGuire, Raymond R [Brentwood, CA

2001-05-01

A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

Evaluation of One-Sided Nuclear Magnetic Resonance for Remote Detection of Explosives

DTIC Science & Technology

1987-07-01

chemical structure indicated in Figure -11-3 (18). The proton NMR relaxation properties of TATB were determined by Garroway and Resing (2i). At a Larmor...Pergamon, Oxford, 21. A. N. Garroway -and H. A. Resing, "Proton Relaxat_,on_ :n ,.’,3, 5--Tri~amino-2,4,6-Trinitrobenzene (TATB)", Naval Researon

Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene of submicron particle size

DOEpatents

Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

2001-01-01

A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

Characterization and Thermal Decomposition of Nanometer 2,2', 4,4', 6,6'-Hexanitro-Stilbene and 1,3,5-Triamino-2,4,6-Trinitrobenzene Fabricated by a Mechanical Milling Method

NASA Astrophysics Data System (ADS)

Song, Xiaolan; Wang, Yi; Zhao, Shanshan; An, Chongwei; Wang, Jingyu; Zhang, Jinglin

2018-04-01

Nanometer 2,2', 4,4', 6,6'-hexanitro-stilbene (HNS) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were fabricated on a high-energy ball mill. The particle sizes of nano-HNS and nano-TATB were 98.4 and 57.8 nm, respectively. An SEM analysis was employed to image the micron morphology of nano-explosives. The particle size distribution was calculated by measuring the size of 300 particles in SEM images. XRD, IR, and XPS analyses were used to confirm whether the crystal phase, molecule structure, and surface elements were changed by the milling process. Thermal decomposition of nano-HNS and nano-TATB was investigated by differential scanning calorimetry (DSC) and thermal-infrared spectrometry online (DSC-IR) analyses. Using DSC traces collected from different heating rates, the kinetic and thermodynamic parameters of thermolysis of raw and nano-explosives were calculated (activation energy (EK), pre-exponential factor (lnAK), rate constant (k), activation heat (ΔH≠), activation free energy (ΔG≠), activation entropy (ΔS≠), critical temperature of thermal explosion (Tb), and critical heating rate of thermal explosion (dT/dt)Tb). The results indicated that nano-explosives were of different kinetic and thermodynamic properties from starting explosives. In addition, the gas products for thermal decomposition of nano-HNS and nano-TATB were detected. Although HNS and TATB are both nitro explosives, the decomposition products of the two were different. A mechanism to explain the difference is proposed.

The Nominal/Generic Specific Heat per Average Atom Concept for CHNO Energetic Materials

DTIC Science & Technology

2006-07-01

Heat Per Average Atom for TATB. RDX . TNT. HMX . and HNS... 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...densities ( p. ) up to, and including, crystals at TMD for TNT, RDX , HMX , and TATB. The presently proposed N/G CP magnitude, in certain temperature

Compatibility of 2, 4, 6, 8, 10,12-Hexanitrohexaazaisowurtzitane with a Selection of Insensitive Explosives

NASA Astrophysics Data System (ADS)

Li, Xi; Lin, Qiu-han; Zhao, Xin-Ying; Han, Zhi-Wei; Wang, Bo-liang

2017-04-01

Thermal techniques (differential scanning calorimetry (DSC) and the vacuum stability test (VST)), according to STANAG 4147, and non-thermal techniques (Fourier transform infrared (FTIR) spectrometry and X-ray diffractometry (XRD)) were used to examine compatibility issues for 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20) with a selection of insensitive explosives, including nitroguanidine (NQ), 2,4,6-trinitrotoluene (TNT), 2,6-diamino-3,5-dinitropyridine-1-oxide (ANPyO), 2,4,6-triamino-1,3,5-trinitrobenzene (TATB), 3-nitro-1,2,4-triazol-5-one (NTO) and 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105). DSC measurements showed that ANPyO, TATB, NTO and LLM-105 were compatible with CL-20. The compatibility of CL-20/NQ, CL-20/TNT, CL-20/ANPyO, CL-20/TATB, CL-20/NTO and CL-20/LLM-105 mixtures was further explored using the VST, which revealed that all the selected insensitive explosives were compatible with CL-20. Possible chemical interactions were suspected for CL-20/TATB from the FTIR results and for CL-20/NTO from XRD analysis. In summary, ANPyO and LLM-105 demonstrated the optimal compatibility with CL-20.

Detection of plasticity mechanisms in an energetic molecular crystal through shock-like 3D unidirectional compressions: A Molecular Dynamics study

NASA Astrophysics Data System (ADS)

Lafourcade, Paul; Denoual, Christophe; Maillet, Jean-Bernard

2017-06-01

TATB crystal structure consists in graphitic-like sheets arranged in the a-b plane where a, b and c define the edge vectors of the unit cell. This type of stacking provides the TATB monocrystal very anisotropic physical, chemical and mechanical properties. In order to explore which mechanisms are involved in TATB plasticity, we use a Molecular Dynamics code in which the overall deformation is prescribed as a function of time, for any deformation path. Furthermore, a computation of the Green-Lagrange strain tensor is proposed, which helps reveal various defects and plasticity mechanisms. Through prescribed large strain of shock-like deformations, a three-dimensional characterization of TATB monocrystal yield stress has been obtained, confirming the very anisotropic behavior of this energetic material. Various plasticity mechanisms are triggered during these simulations, including counter intuitive defects onset such as gliding along transveral planes containing perfect dislocations and twinning. Gliding in the a-b plane occurs systematically and does not lead to significant plastic behavior, in accordance with a previous study on dislocation core structures for this plane, based on a coupling between the Peierls-Nabarro-Galerkin method and Molecular Dynamics simulations.

Metabolic Engineering of Plants to Produce Precursors (Phloroglucinol and 1,2,4-butanetriol) of Energetic Materials

DTIC Science & Technology

2015-01-02

phloroglucinol, which are precursors of energetic materials butanetriol trinitrate (BTTN) and l ,3,5-triamino-2,4,6 trinitrobenzene (TATB), respectively, in...of energetic materials butanetriol trinitrate (BTTN) and l ,3,5-triamino-2,4,6 trinitrobenzene (TATB), respectively, in plants. The strategy was to... phenylalanine , valine and hexose sugars. On the other hand the metabolites that are completely depleted in the chloroplastic lines and partially in

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

Vicarious nucleophilic substitution using 4-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxylamine to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

DOEpatents

Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

1997-05-27

The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown where X, Y, and Z are each independently selected from the group consisting of -H and -NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen; with an effective amount of 1-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxamine to produce DATB or TATB; in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present or when hydroxylamine or its O-alkyl derivatives replace ATA primarily DATB is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are important and useful specialty explosives and intermediates for other materials.

Vicarious nucleophilic substitution using 4-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxylamine to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

DOEpatents

Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

1997-01-01

The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from the group consisting of --H and --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen; with an effective amount of 1-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxamine to produce DATB or TATB; in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present or when hydroxylamine or its O-alkyl derivatives replace ATA primarily DATB is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are important and useful specialty explosives and intermediates for other materials.

Establishment of a Super Small-Scale Cookoff Bomb (SSCB) Test Facility at MRL

DTIC Science & Technology

1989-01-01

major areas of interest are cookoff of explosives and PBX formulations. CONTENTS Page 1. INTRODUCTION 7 2. EXPERIMENTAL 8 2.1 Description of SSCB Test...the slow heating rate than at the fast heating rate, in accordance with the generally accepted belief. Similarly, as the TATB content increased, the...correlation with TATB content ), and explosive surface temperatures of 187-246 *C were found at the slow heating rate, with a marked increase in the temperature

New Approach to Predict Hugoniot Properties of Explosives Materials

DTIC Science & Technology

2015-03-12

Cyclotrimethylenetrinitramine (RDX), Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine ( HMX ), Pentaerythritol tetranitrate (PETN) and Triamino-trinitrobenzene...experimental values. The four materials chosen are RDX, HMX , PETN and TATB. The detonation velocity is one of the key performance characteristics of energetic...were used and the gas products of reaction were assumed as an ideal gas. The four materials to be characterised are RDX, HMX , PETN and TATB and their

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

Luscher, Darby J.

We detail a modeling approach to simulate the anisotropic thermal expansion of polycrystalline (1,3,5-triamino-2,4,6-trinitrobenzene) TATB-based explosives that utilizes microstructural information including porosity, crystal aspect ratio, and processing-induced texture. This report, the first in a series, focuses on nonlinear thermal expansion of “neat-pressed” polycrystalline TATB specimens which do not contain any binder; additional complexities related to polymeric binder and irreversible ratcheting behavior are briefly discussed, however detailed investigation of these aspects are deferred to subsequent reports. In this work we have, for the first time, developed a mesoscale continuum model relating the thermal expansion of polycrystal TATB specimens to their microstructuralmore » characteristics. A self-consistent homogenization procedure is used to relate macroscopic thermoelastic response to the constitutive behavior of single-crystal TATB. The model includes a representation of grain aspect ratio, porosity, and crystallographic texture attributed to the consolidation process. A quantitative model is proposed to describe the evolution of preferred orientation of graphitic planes in TATB during consolidation and an algorithm constructed to develop a discrete representation of the associated orientation distribution function. Analytical and numerical solutions using this model are shown to produce textures consistent with previous measurements and characterization for isostatic and uniaxial “die-pressed” specimens. Predicted thermal strain versus temperature for textured specimens are shown to be in agreement with corresponding experimental measurements. Using the developed modeling approach, several simulations have been run to investigate the influence of microstructure on macroscopic thermal expansion behavior. Results from these simulations are used to identify qualitative trends. Implications of the identified trends are discussed in the

SURFplus Model Calibration for PBX 9502

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

Menikoff, Ralph

2017-12-06

The SURFplus reactive burn model is calibrated for the TATB based explosive PBX 9502 at three initial temperatures; hot (75 C), ambient (23 C) and cold (-55 C). The CJ state depends on the initial temperature due to the variation in the initial density and initial specific energy of the PBX reactants. For the reactants, a porosity model for full density TATB is used. This allows the initial PBX density to be set to its measured value even though the coeffcient of thermal expansion for the TATB and the PBX differ. The PBX products EOS is taken as independent ofmore » the initial PBX state. The initial temperature also affects the sensitivity to shock initiation. The model rate parameters are calibrated to Pop plot data, the failure diameter, the limiting detonation speed just above the failure diameters, and curvature effect data for small curvature.« less

Functional Analysis of the Twin-Arginine Translocation Pathway in Corynebacterium glutamicum ATCC 13869▿

PubMed Central

Kikuchi, Yoshimi; Date, Masayo; Itaya, Hiroshi; Matsui, Kazuhiko; Wu, Long-Fei

2006-01-01

Compared to those of other gram-positive bacteria, the genetic structure of the Corynebacterium glutamicum Tat system is unique in that it contains the tatE gene in addition to tatA, tatB, and tatC. The tatE homologue has been detected only in the genomes of gram-negative enterobacteria. To assess the function of the C. glutamicum Tat pathway, we cloned the tatA, tatB, tatC, and tatE genes from C. glutamicum ATCC 13869 and constructed mutants carrying deletions of each tat gene or of both the tatA and tatE genes. Using green fluorescent protein (GFP) fused with the twin-arginine signal peptide of the Escherichia coli TorA protein, we demonstrated that the minimal functional Tat system required TatA and TatC. TatA and TatE provide overlapping function. Unlike the TatB proteins from gram-negative bacteria, C. glutamicum TatB was dispensable for Tat function, although it was required for maximal efficiency of secretion. The signal peptide sequence of the isomaltodextranase (IMD) of Arthrobacter globiformis contains a twin-arginine motif. We showed that both IMD and GFP fused with the signal peptide of IMD were secreted via the C. glutamicum Tat pathway. These observations indicate that IMD is a bona fide Tat substrate and imply great potential of the C. glutamicum Tat system for industrial production of heterologous folded proteins. PMID:16997984

Assembling the Tat protein translocase

PubMed Central

Alcock, Felicity; Stansfeld, Phillip J; Basit, Hajra; Habersetzer, Johann; Baker, Matthew AB; Palmer, Tracy; Wallace, Mark I; Berks, Ben C

2016-01-01

The twin-arginine protein translocation system (Tat) transports folded proteins across the bacterial cytoplasmic membrane and the thylakoid membranes of plant chloroplasts. The Tat transporter is assembled from multiple copies of the membrane proteins TatA, TatB, and TatC. We combine sequence co-evolution analysis, molecular simulations, and experimentation to define the interactions between the Tat proteins of Escherichia coli at molecular-level resolution. In the TatBC receptor complex the transmembrane helix of each TatB molecule is sandwiched between two TatC molecules, with one of the inter-subunit interfaces incorporating a functionally important cluster of interacting polar residues. Unexpectedly, we find that TatA also associates with TatC at the polar cluster site. Our data provide a structural model for assembly of the active Tat translocase in which substrate binding triggers replacement of TatB by TatA at the polar cluster site. Our work demonstrates the power of co-evolution analysis to predict protein interfaces in multi-subunit complexes. DOI: http://dx.doi.org/10.7554/eLife.20718.001 PMID:27914200

Recent Progress on the Conversion of Surplus Picric Acid/Explosive D to Higher Value Products

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

R.Mitchell, A; Hsu, P C; Coburn, M D

2004-07-06

The global demilitarization of nuclear and conventional munitions is producing millions of pounds of surplus energetic materials. Historically, energetic materials (high explosives, propellants, and pyrotechnics) have been disposed of by open burning/open detonation (OB/OD). The use of OB/OD is becoming unacceptable due to public concerns and increasingly stringent environmental regulations. Clearly, there is a great need to develop environmentally sound and cost-effective alternatives to OB/OD. The conversion of surplus picric acid and/or ammonium picrate (Explosive D) to1,3,5-triamino-2,4,6- trinitrobenzene (TATB) has been subject of extensive process development studies at Lawrence Livermore National Laboratory (LLNL). LLNL, under the direction and sponsorship ofmore » the U.S. Army Defense Ammunition Center (DAC), is developing a process for the conversion of picric acid to TATB on a larger scale. In FY 03, a 10 g per batch process was developed with good results. Development for a one pound per batch system is required as part of overall scale up process for producing TATB from the surplus feedstocks.« less

Mesoscale Modeling of LX-17 Under Isentropic Compression

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

Springer, H K; Willey, T M; Friedman, G

Mesoscale simulations of LX-17 incorporating different equilibrium mixture models were used to investigate the unreacted equation-of-state (UEOS) of TATB. Candidate TATB UEOS were calculated using the equilibrium mixture models and benchmarked with mesoscale simulations of isentropic compression experiments (ICE). X-ray computed tomography (XRCT) data provided the basis for initializing the simulations with realistic microstructural details. Three equilibrium mixture models were used in this study. The single constituent with conservation equations (SCCE) model was based on a mass-fraction weighted specific volume and the conservation of mass, momentum, and energy. The single constituent equation-of-state (SCEOS) model was based on a mass-fraction weightedmore » specific volume and the equation-of-state of the constituents. The kinetic energy averaging (KEA) model was based on a mass-fraction weighted particle velocity mixture rule and the conservation equations. The SCEOS model yielded the stiffest TATB EOS (0.121{micro} + 0.4958{micro}{sup 2} + 2.0473{micro}{sup 3}) and, when incorporated in mesoscale simulations of the ICE, demonstrated the best agreement with VISAR velocity data for both specimen thicknesses. The SCCE model yielded a relatively more compliant EOS (0.1999{micro}-0.6967{micro}{sup 2} + 4.9546{micro}{sup 3}) and the KEA model yielded the most compliant EOS (0.1999{micro}-0.6967{micro}{sup 2}+4.9546{micro}{sup 3}) of all the equilibrium mixture models. Mesoscale simulations with the lower density TATB adiabatic EOS data demonstrated the least agreement with VISAR velocity data.« less

Propagation of Axially Symmetric Detonation Waves

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

Druce, R L; Roeske, F; Souers, P C

2002-06-26

We have studied the non-ideal propagation of detonation waves in LX-10 and in the insensitive explosive TATB. Explosively-driven, 5.8-mm-diameter, 0.125-mm-thick aluminum flyer plates were used to initiate 38-mm-diameter, hemispherical samples of LX-10 pressed to a density of 1.86 g/cm{sup 3} and of TATB at a density of 1.80 g/cm{sup 3}. The TATB powder was a grade called ultrafine (UFTATB), having an arithmetic mean particle diameter of about 8-10 {micro}m and a specific surface area of about 4.5 m{sup 2}/g. Using PMMA as a transducer, output pressure was measured at 5 discrete points on the booster using a Fabry-Perot velocimeter. Breakoutmore » time was measured on a line across the booster with a streak camera. Each of the experimental geometries was calculated using the Ignition and Growth Reactive Flow Model, the JWL++ Model and the Programmed Burn Model. Boosters at both ambient and cold (-20 C and -54 C) temperatures have been experimentally and computationally studied. A comparison of experimental and modeling results is presented.« less

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

Tarver, C M

Recent laser ignition experiments on octahydro-1,3,5,7-tetranitro-1,3,5,7-terrazocine (HMX) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) subjected to laser fluxes ranging from 10 to 800 W/cm{sup 2} produced ignition times from seconds to milliseconds. Global chemical kinetic thermal decomposition models for HMX and TATB have been developed to calculate times to thermal explosion for experiments in the seconds to days time frame. These models are applied to the laser ignition experimental data in this paper. Excellent agreement was obtained for TATB, while the calculated ignition times were longer than experiment for HMX at lower laser fluxes. At the temperatures produced in the laser experiments, HMX melts.more » Melting generally increases condensed phase reaction rates so faster rates were used for three of the HMX reaction rates. This improved agreement with experiments at the lower laser fluxes but yielded very fast ignition at high fluxes. The calculated times to ignition are in reasonable agreement with the laser ignition experiments, and this justifies the use of these models for estimating reaction times at impact and shock ''hot spot'' temperatures.« less

Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption

NASA Astrophysics Data System (ADS)

Duignan, Timothy T.; Baer, Marcel D.; Mundy, Christopher J.

2018-06-01

The tetra-phenyl arsonium and tetra-phenyl borate (TATB) assumption is a commonly used extra-thermodynamic assumption that allows single ion free energies to be split into cationic and anionic contributions. The assumption is that the values for the TATB salt can be divided equally. This is justified by arguing that these large hydrophobic ions will cause a symmetric response in water. Experimental and classical simulation work has raised potential flaws with this assumption, indicating that hydrogen bonding with the phenyl ring may favor the solvation of the TB- anion. Here, we perform ab initio molecular dynamics simulations of these ions in bulk water demonstrating that there are significant structural differences. We quantify our findings by reproducing the experimentally observed vibrational shift for the TB- anion and confirm that this is associated with hydrogen bonding with the phenyl rings. Finally, we demonstrate that this results in a substantial energetic preference of the water to solvate the anion. Our results suggest that the validity of the TATB assumption, which is still widely used today, should be reconsidered experimentally in order to properly reference single ion solvation free energy, enthalpy, and entropy.

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.

Temperature of shocked plastic bonded explosive PBX 9502 measured with spontaneous Stokes/anti-Stokes Raman

NASA Astrophysics Data System (ADS)

McGrane, Shawn D.; Aslam, Tariq D.; Pierce, Timothy H.; Hare, Steven J.; Byers, Mark E.

2018-01-01

Raman spectra and velocimetry of shocked PBX 9502 (plastic bonded explosive composed of 95% triaminotrinitrobenzene (TATB) and 5% 3M Company Kel F-800 polymer binder) are reported with the Stokes/anti-Stokes ratio used to determine temperature after the shock reflects from a lithium fluoride window. Final pressures up to 14.5 GPa were tested, but the pressure induced absorption of TATB caused the Raman signal to decrease exponentially with pressure. The reflected shock temperature could be determined to 7 GPa, with an average increase of 14.9 K/GPa. Suggestions to adapt the technique to permit thermometry at higher temperatures are discussed, as are comparisons to a recently proposed equation of state for PBX 9502.

Method of making fine-grained triaminotrinitrobenzene

DOEpatents

Benziger, T.M.

1983-07-26

A method is given for forming a fine-grained species of the insensitive high explosive sym-triaminotrinitrobenzene (TATB) without grinding. In accordance with the method, 1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB) is aminated by reaction with gaseous ammonia in an emulsion of toluene in water. The ratio of water to toluene in the emulsion is selected so that toluene is the dispersed phase in the emulsion. The size of the dispersed TCTNB-containing toluene droplets determines the particle size of the resulting TATB. The emulsion is preferably formed with an emulsifier such as ammonium oleate, which may be generated in situ from oleic acid, and stabilized with a protective colloid such as polyvinyl alcohol.

Method of making fine-grained triaminotrinitrobenzene

DOEpatents

Benziger, Theodore M.

1984-01-01

A method of forming a fine-grained species of the insensitive high explosive sym-triaminotrinitrobenzene (TATB) without grinding. In accordance with the method, 1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB) is aminated by reaction with gaseous ammonia in an emulsion of toluene in water. The ratio of water to toluene in the emulsion is selected so that toluene is the dispersed phase in the emulsion. The size of the dispersed TCTNB-containing toluene droplets determines the particle size of the resulting TATB. The emulsion is preferably formed with an emulsifier such as ammonium oleate, which may be generated in situ from oleic acid, and stabilized with a protective colloid such as polyvinyl alcohol.

300 K Isothermal Equations of State of DADNE, DNAN, and LX-17

NASA Astrophysics Data System (ADS)

Zaug, Joseph; Stavrou, Elissaios; Grivickas, Paulius; Pagoria, Phil; Hansen, Donald; Gagliardi, Franco; Sain, John; Bastea, Sorin

2017-06-01

Using a direct optical-based measurement approach, we report 10 GPa scale, 300 K isothermal equations of state (EOS) of single crystal 1,1-Diamino-2,2-dinitroethylene (DADNE, FOX-7), single crystal 2,4, Dintrosoanisole (DNAN) and a polymer blended explosive (PBX) composite LX-17 (92.5% triamino trinitro benzene (TATB), and 7.5% KEL-F 800). Results from quasi-statically compressed LX-17 represent the first-ever isothermal EOS measurements of a PBX. Recently, we published a paper outlining the utility of using in-house optical microscopy and interferometry (OMI) diagnostics to directly measure pressure dependent sample volumes of single crystals TATB and alpha-NTO compressed within diamond-anvil cell sample chambers. (Our TATB OMI results agree remarkably well with two independent powder x-ray diffraction EOS studies.) In addition, here we report single crystal pressure dependent indices of refraction from DADNE that clearly signal the onset of electronic and/or molecular (structural) transitions that are otherwise indistinguishable in 300 K plotted pressure-volume EOS isotherms. EOS model parameters are reported from weighted and unweighted fits to the OMI experimental data. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.

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.

Flexible long-chain-linker constructed Ni-based metal-organic frameworks with 1D helical channel and their pseudo-capacitor behavior studies

NASA Astrophysics Data System (ADS)

Wang, Kuaibing; Wang, Zikai; Wang, Xin; Zhou, Xueqin; Tao, Yuehong; Wu, Hua

2018-02-01

Two novel and isostructural Ni-based MOFs with topological symbol of 422·54·62, namely [Ni2(TATB)2(L)2(H2O)], have successfully synthesized, where L is the flexibly N-donor bid (1,10-bisimidazoledecane) or btd (1,10-bistriazoledecane) linker and TATB is the deprotonation mode from 4,4‧,4″-s-triazine-2,4,6-triyl-tribenzoic acid (H3TATB). Two types of left- and right-handed helical channels with mean diameter of 11 Å results in large void space in 3D network. When directly use as electrode materials, the as-synthesized Ni-MOFs single-crystal electrodes behave as pseudo-capacitor and deliver high gravimetric capacitance with superior energy deliverable ability and cycling stability. For example, the maximum gravimetric capacitance is 705 F g-1 with the energy density of 29.6 Wh kg-1 at a current density of 1 A g-1. Even after 5000 continuous cycles, the capacitance retention maintains at 92.1%. The good electrochemical performance should be ascribed to the 1D helical channels facilitating the diffusion of OH-. Furthermore, the low bulk solution (0.46 and 0.50 Ω) and charge-transfer resistances accelerate the contact between OH- and active species in the electrode, and consequently result in efficiency Faradaic reaction. This work opens a new way for the directly application of 3D topological MOFs single-crystal with novel interior structures especially porous and channel-like architectures in electronic energy storage field.

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.

A novel method for the measurement of the von Neumann spike in detonating high explosives

NASA Astrophysics Data System (ADS)

Sollier, A.; Bouyer, V.; Hébert, P.; Doucet, M.

2016-06-01

We present detonation wave profiles measured in T2 (97 wt. % TATB) and TX1 (52 wt. % TATB and 45 wt. % HMX) high explosives. The experiments consisted in initiating a detonation wave in a 15 mm diameter cylinder of explosive using an explosive wire detonator and an explosive booster. Free surface velocity wave profiles were measured at the explosive/air interface using a Photon Doppler Velocimetry system. We demonstrate that a comparison of these free surface wave profiles with those measured at explosive/window interfaces in similar conditions allows to bracket the von Neumann spike in a narrow range. For T2, our measurements show that the spike pressure lies between 35.9 and 40.1 GPa, whereas for TX1, it lies between 42.3 and 47.0 GPa. The numerical simulations performed in support to these measurements show that they can be used to calibrate reactive burn models and also to check the accuracy of the detonation products equation of state at low pressure.

Shock initiation of 2,4-dinitroimidazole (2,4-DNI)

NASA Astrophysics Data System (ADS)

Urtiew, P. A.; Tarver, C. M.; Simpson, R. L.

1996-05-01

The shock sensitivity of the pressed solid explosive 2,4-dinitroimidazole (2,4-DNI) was determined using the embedded manganin pressure gauge technique. At an initial shock pressure of 2 GPa, several microseconds were required before any exothermic reaction was observed. At 4 GPa, 2,4-DNI reacted more rapidly but did not transition to detonation at the 12 mm deep gauge position. At 6 GPa, detonation occurred in less than 6 mm of shock propagation. Thus, 2,4-DNI is more shock sensitive than TATB-based explosives but is considerably less shock sensitive than HMX-based explosives. An Ignition and Growth reactive flow model for 2,4-DNI based on these gauge records showed that 2,4-DNI exhibits shock initiation characteristics similar to TATB but reacts faster. The chemical structure of 2,4-DNI suggests that it may exhibit thermal decomposition reactions similar to nitroguanine and explosives with similar ring structures, such as ANTA and NTO.

Evaluation of One-Sided Nuclear Magnetic Resonance for Remote Detection of Explosives.

DTIC Science & Technology

1987-10-01

compound with the chemical structure indicated in Figure 111-5 (18). The proton NMR relaxation properties of TATB were determined b% Garroway and Resing...Jurecki, ed., S. Laverton, transl., Pera7amon, Oxford, 21. A. N. Garroway and H. A. Resina, "Proton Relaxation in I,,-riaminc-2,4,6-Trinitrobenzene

High explosive corner turning performance and the LANL Mushroom test

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

Hill, L.G.; Seitz, W.L.; Forest, C.A.

1997-09-01

The Mushroom test is designed to characterize the corner turning performance of a new generation of less insensitive booster explosives. The test is described in detail, and three corner turning figures-of-merit are examined using pure TATB (both Livermore`s Ultrafine and a Los Alamos research blend) and PBX9504 as examples.

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.

PubMed

Carvalho, Nathalia F; Pliego, Josefredo R

2015-10-28

Absolute single-ion solvation free energy is a very useful property for understanding solution phase chemistry. The real solvation free energy of an ion depends on its interaction with the solvent molecules and on the net potential inside the solute cavity. The tetraphenyl arsonium-tetraphenyl borate (TATB) assumption as well as the cluster-continuum quasichemical theory (CC-QCT) approach for Li(+) solvation allows access to a solvation scale excluding the net potential. We have determined this free energy scale investigating the solvation of the lithium ion in water (H2O), acetonitrile (CH3CN) and dimethyl sulfoxide (DMSO) solvents via the CC-QCT approach. Our calculations at the MP2 and MP4 levels with basis sets up to the QZVPP+diff quality, and including solvation of the clusters and solvent molecules by the dielectric continuum SMD method, predict the solvation free energy of Li(+) as -116.1, -120.6 and -123.6 kcal mol(-1) in H2O, CH3CN and DMSO solvents, respectively (1 mol L(-1) standard state). These values are compatible with the solvation free energy of the proton of -253.4, -253.2 and -261.1 kcal mol(-1) in H2O, CH3CN and DMSO solvents, respectively. Deviations from the experimental TATB scale are only 1.3 kcal mol(-1) in H2O and 1.8 kcal mol(-1) in DMSO solvents. However, in the case of CH3CN, the deviation reaches a value of 9.2 kcal mol(-1). The present study suggests that the experimental TATB scale is inconsistent for CH3CN. A total of 125 values of the solvation free energy of ions in these three solvents were obtained. These new data should be useful for the development of theoretical solvation models.

The early mature part of bacterial twin-arginine translocation (Tat) precursor proteins contributes to TatBC receptor binding.

PubMed

Ulfig, Agnes; Freudl, Roland

2018-05-11

The twin-arginine translocation (Tat) pathway transports folded proteins across bacterial membranes. Tat precursor proteins possess a conserved twin-arginine (RR) motif in their signal peptides that is involved in the binding of the proteins to the membrane-associated TatBC receptor complex. In addition, the hydrophobic region in the Tat signal peptides also contributes to TatBC binding, but whether regions beyond the signal-peptide cleavage site are involved in this process is unknown. Here, we analyzed the contribution of the early mature protein part of the Escherichia coli trimethylamine N -oxide reductase (TorA) to productive TatBC receptor binding. We identified substitutions in the 30 amino acids immediately following the TorA signal peptide (30aa-region) that restored export of a transport-defective TorA[KQ]-30aa-MalE precursor, in which the RR residues had been replaced by a lysine-glutamine pair. Some of these substitutions increased the hydrophobicity of the N-terminal part of the 30aa-region and thereby likely enhanced hydrophobic substrate-receptor interactions within the hydrophobic TatBC substrate-binding cavity. Another class of substitutions increased the positive net charge of the region's C-terminal part, presumably leading to strengthened electrostatic interactions between the mature substrate part and the cytoplasmic TatBC regions. Furthermore, we identified substitutions in the C-terminal domains of TatB following the transmembrane segment that restored transport of various transport-defective TorA-MalE derivatives. Some of these substitutions most likely affected the orientation or conformation of the flexible, carboxy-proximal helices of TatB. Therefore, we propose that a tight accommodation of the folded mature region by TatB contributes to productive binding of Tat substrates to TatBC. © 2018 Ulfig and Freudl.

Performance and Shock Sensitivity Evaluations of Reduced Sensitivity Explosives

NASA Astrophysics Data System (ADS)

Bowden, Patrick; Tappan, Bryce; Schmitt, Matthew; Lichthardt, Joseph; Hill, Larry

2017-06-01

Making high explosives that possess insensitivity on par with TATB-based plastic bonded explosives (PBXs), while outperforming them, has proven to be a difficult challenge. Many molecules that have challenged TATB have fallen short in either small-scale sensitivity (impact, friction), thermal stability, or possessing a shock sensitivity that is either too high or too low. Recently, an alternative approach to single-molecule-based PBXs has been blending and/or co-crystallizing explosive molecules to address shortcomings of individual components. With this approach in mind, formulations have been prepared containing 1,1-diamino-2,2-dinitroethene (DADNE or FOX-7) or 3,3'-diamino-4,4'-azoxyfurazan (DAAF) with 3-nitro-1,2,4-triazole-5-one (NTO). Detailed characterization of these mixtures has been described in a concurrent study. Here we focus on in depth performance metrics such as cylinder wall expansion and CJ pressure (via free surface velocity) and shock sensitivity, by small-scale gap-testing, were investigated as a function of weight percentages of the components. Results will be contrasted with known insensitive high explosives.

Shock temperature dependent rate law for plastic bonded explosives

NASA Astrophysics Data System (ADS)

Aslam, Tariq D.

2018-04-01

A reactive flow model for the tri-amino-tri-nitro-benzene (TATB) based plastic bonded explosive PBX 9502 (95% TATB, 5% polymeric binder Kel-F 800) is presented. This newly devised model is based primarily on the shock temperature of the material, along with local pressure, and accurately models a broader range of detonation and initiation scenarios. Specifically, sensitivity changes to the initial explosive temperature are accounted for naturally and with a single set of parameters. The equation of state forms for the reactants and products, as well as the thermodynamic closure of pressure and temperature equilibration, are carried over from the Wescott-Stewart-Davis (WSD) model [Wescott et al., J. Appl. Phys. 98, 053514 (2005) and "Modeling detonation diffraction and dead zones in PBX-9502," in Proceedings of the Thirteenth International Detonation Symposium (2006)]. This newly devised model, with Arrhenius state dependence on the shock temperature, based on the WSD equation of states, is denoted by AWSD. Modifying an existing implementation of the WSD model to the AWSD model in a hydrocode is a rather straightforward procedure.

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

Sollier, A., E-mail: arnaud.sollier@cea.fr; Bouyer, V.; Hébert, P.

We present detonation wave profiles measured in T2 (97 wt. % TATB) and TX1 (52 wt. % TATB and 45 wt. % HMX) high explosives. The experiments consisted in initiating a detonation wave in a 15 mm diameter cylinder of explosive using an explosive wire detonator and an explosive booster. Free surface velocity wave profiles were measured at the explosive/air interface using a Photon Doppler Velocimetry system. We demonstrate that a comparison of these free surface wave profiles with those measured at explosive/window interfaces in similar conditions allows to bracket the von Neumann spike in a narrow range. For T2, our measurements show that the spike pressuremore » lies between 35.9 and 40.1 GPa, whereas for TX1, it lies between 42.3 and 47.0 GPa. The numerical simulations performed in support to these measurements show that they can be used to calibrate reactive burn models and also to check the accuracy of the detonation products equation of state at low pressure.« less

High explosive corner turning performance and the LANL mushroom test

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

Hill, L.G.; Seitz, W.L.; Forest, C.A.

1998-07-01

The Mushroom test is designed to characterize the corner turning performance of a new generation of less sensitive booster explosives. The test is described in detail, and three corner turning figures-of-merit are examined using pure TATB (both Livermore{close_quote}s Ultrafine and a Los Alamos research blend) and PBX9504 as examples. {copyright} {ital 1998 American Institute of Physics.}

Proceedings of the International Symposium on Detonation (9th) Held in Portland, Oregon on 28 August - 1 September 1989. Volume 2,

DTIC Science & Technology

1989-09-01

Excited Ram. in Spectra of Shock-Compressed Triaminotrinitrobenzene W. M. Trott and A, M,Renlund................................................. 153...Cochairmen: Paul Cooper and Hyla Napaden sky Physical and Chemical Nature of Hot Spots in TATB and HMX J, Sharma, B, C. Beard, J. Forbes, C. S. Coffey...Secondary Explosives A. M. Renlund, P. L. Stanton, and W . M. Trott ..... ................................. 1118 POSTER PAPERS Organizer and Chairman: Robert

Shock, release and reshock of PBX 9502: experiments and modeling

NASA Astrophysics Data System (ADS)

Aslam, Tariq; Gustavsen, Richard; Whitworh, Nicholas; Menikoff, Ralph; Tarver, Craig; Handley, Caroline; Bartram, Brian

2017-06-01

We examine shock, release and reshock into the tri-amino-tri-nitro-benzene (TATB) based explosive PBX 9502 (95% TATB, 5% Kel-F 800) from both an experimental and modeling point of view. The experiments are performed on the 2-stage light gas gun at Los Alamos National Laboratory and are composed of a multi-layered impactor impinging on PBX 9502 backed by a polymethylmethacrylate window. The objective is to initially shock the PBX 9502 in the 7 GPa range (too weak to start significant reaction), then allow a rarefaction fan to release the material to a lower pressure/temperature state. Following this release, a strong second shock will recompress the PBX. If the rarefaction fan releases the PBX to a very low pressure, the ensuing second shock can increase the entropy and temperature substantially more than in previous double-shock experiments without an intermediate release. Predictions from a variety of reactive burn models (AWSD, CREST, Ignition and Growth, SURF) demonstrate significantly different behaviors and thus the experiments are an excellent validation test of the models, and may suggest improvements for subsequent modeling efforts.

Porous anionic indium-organic framework with enhanced gas and vapor adsorption and separation ability.

PubMed

Huang, Yuanbiao; Lin, Zujin; Fu, Hongru; Wang, Fei; Shen, Min; Wang, Xusheng; Cao, Rong

2014-09-01

A three-dimensional microporous anionic metal-organic framework (MOF) (Et4N)3[In3(TATB)4] (FJI-C1, H3TATB=4,4',4''-s-triazine-2,4,6-triyltribenzoic acid) with large unit cell volume has been synthesized. Assisted by the organic cation group Et4N in the pores of the compound, FJI-C1 not only shows high adsorption uptakes of C2 and C3 hydrocarbons, but also exhibits highly selective separation of propane, acetylene, ethane, and ethylene from methane at room temperature. Furthermore, it also exhibits high separation selectivity for propane over C2 hydrocarbons and acetylene can be readily separated from their C2 hydrocarbons mixtures at low pressure due to the high selectivity for C2H2 in comparison to C2H4 and C2H6. In addition, FJI-C1 with hydrophilic internal pores surfaces shows highly efficient adsorption separation of polar molecules from nonpolar molecules. Notably, it exhibits high separation selectivity for benzene over cyclohexane due to the π-π interactions between benzene molecules and s-triazine rings of the porous MOF. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Equation of State of Triamino-Trinitrobenzene from Density Functional Theory Molecular Dynamics

NASA Astrophysics Data System (ADS)

Wixom, Ryan R.

2017-06-01

The US-uP shock Hugoniot has long been the fundamental relationship used to experimentally define the unreacted equations of state of explosives. These experiments are typically performed on porous or composite samples, providing data that is specific to the density of the samples being tested. However, If the crystalline Hugoniot is known, analytical or numerical methods can be used to transform the US-uP relationship to describe the shock response of the porous material. To obtain an accurate crystalline equation of state for TATB, density functional theory based molecular dynamics were used to map out points on the Hugoniot. Since this method provides the pressure, temperature, density, and internal energy at each point on the Hugoniot, a complete equation of state can be constructed. Isotropic, uniaxial, hydrostatic, and isothermal compression of the simulation cell were used to examine TATB under different thermodynamic conditions. A cusp is observed in the Hugoniot that correlates to loss of aromaticity of the molecule. Results of the calculations will be presented and compared to the available experimental data. Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque NM.

Manufacture of TATB and TNT from Biosynthesized Phloroglucinols

DTIC Science & Technology

2010-07-01

the microbial synthesis of mono-O-methylphloroglucinols, phloroglucinol O-methyl transferase (POMT) from Rosa chinensis var. spontanea has been...successfully de novo synthesized in codon-optimized form for expression in E. coli, which is the host currently used for microbial synthesis of...efforts had been made in both strain development and optimizing fermentation conditions for microbial phloroglucinol synthesis . Under optimized resin

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

Proceedings of the International Symposium on Detonation (9th) Held in Portland, Oregon on 28 August - 1 September 1989. Volume 1

DTIC Science & Technology

1989-09-01

damp TATB, and water is sprayed onto the mixture while it is heated to drive off the EXPLOSIVE MANUFACTURE solvent. Charge fabrication is then carried...Foil Gauge S Y Song and J . W . L ee ..... .... ..... ............ ..................... ........ 47 1 ix VOLUME I CONTENTS (Cont.) Page Heat of...deformed. During shear, materials may be ignition thresholds, and to characterize the heated by viscoplastic work. Shear plays a role relative shear

Safe Deactivation of Energetic Materials and Use of By-products as Epoxy Curing Agents

DTIC Science & Technology

2001-11-01

National Laboratory has developed a lab- scale synthesis to convert TNT to higher value products such as TATB. 3.2 Firing Range Clean-Up Due to...1000 2000 3000 4000 5000 TCD1 , of Nitrogen Nitric Oxide Nitrous oxide ammonia Water Figure 1. Reactant Products for the Reaction of...SAND2001-3344 Unlimited Release Printed November 2001 Safe Deactivation of Energetic Materials and Use of By- products as Epoxy Curing

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

Campaign 2 Level 2 Milestone Review 2009: Milestone # 3131 Grain Scale Simulation of Pore Collapse

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

Schwartz, A J

2009-09-28

The milestone reviewed on Sept. 16, 2009 was 'High-fidelity simulation of shock initiation of high explosives at the grain scale using coupled hydrodynamics, thermal transport and chemistry'. It is the opinion of the committee that the team has satisfied the milestone. A detailed description of how the goals were met is provided. The milestone leveraged capabilities from ASC Physics and Engineering Materials program combined with experimental input from Campaign 2. A combined experimental-multiscale simulation approach was used to create and validate the various TATB model components. At the lowest length scale, quantum chemical calculations were used to determine equations ofmore » state, thermal transport properties and reaction rates for TATB as it is decomposing. High-pressure experiments conducted in diamond anvil cells, gas guns and the Z machine were used to validate the EOS, thermal conductivity, specific heat and predictions of water formation. The predicted reaction networks and chemical kinetic equations were implemented in Cheetah and validated against the lower length scale data. Cheetah was then used within the ASC code ALE3D for high-resolution, thermo-mechanically coupled simulations of pore collapse at the micron size scale to predict conditions for detonation initiation.« less

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

Detonation Shock Dynamics (DSD) Calibration for LX-17

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

Aslam, Tariq D

2012-04-24

The goal of this report is to summarize the results of a Detonation shock dynamics (DSD) calibration for the explosive LX-17. Considering that LX-17 is very similar to PBX 9502 (LX-17 is 92.5% TATB with 7.5% Kel-F 800 binder, while PBX 9502 is 95% TATB with 5% Kel-F 800 binder), we proceed with the analysis assuming many of the DSD constants are the same. We only change the parameters D{sub CJ}, B and {bar C}{sub 6} ({bar C}{sub 6} controls the how D{sub CJ} changes with pressing density). The parameters D{sub CJ} and {bar C}{sub 6} were given by Joshmore » Coe and Sam Shaw's EOS. So, only B was optimized in fitting all the calibration data. This report first discusses some general DSD background, followed by a presentation of the available dataset to perform the calibration, and finally gives the results of the calibration and draws some conclusions. A DSD calibration of LX-17 has been conducted using the existing diameter effect data and shock shape records. The new DSD fit is based off the current PBX 9502 calibration and takes into account the effect of pressing density. Utilizing the PBX 9502 calibration, the effects of initial temperature can also be taken into account.« less

Detonation wave profiles measured in plastic bonded explosives using 1550 nm photon doppler velocimetry (PDV)

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

Gustavsen, Richard L; Bartram, Brian D; Sanchez, Nathaniel

2009-01-01

We present detonation wave profiles measured in two TATB based explosives and two HMX based explosives. Profiles were measured at the interface of the explosive and a Lithium-Fluoride (LiF) window using 1550 nm Photon Doppler Velocimetry (PDV). Planar detonations were produced by impacting the explosive with a projectile launched in a gas-gun. The impact state was varied to produce varied distance to detonation, and therefore varied support of the Taylor wave following the Chapman-Jouget (CJ) or sonic state. Profiles from experiments with different support should be the same between the Von-Neumann (VN) spike and CJ state and different thereafter. Comparisonmore » of profiles with differing support, therefore, allows us to estimate reaction zone lengths. For the TATB based explosive, a reaction zone length of {approx} 3.9 mm, 500 ns was measured in EDC-35, and a reaction zone length of {approx} 6.3 mm, 800 ns was measured in PBX 9502 pre-cooled to -55 C. The respective VN spike state was 2.25 {+-} 0.05 km/s in EDC-35 and 2.4 {+-} 0.1 km/s in the cooled PBX 9502. We do not believe we have resolved either the VN spike state (> 2.6 km/s) nor the reaction zone length (<< 50 ns) in the HMX based explosives.« less

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.

A Recipe for implementing the Arrhenius-Shock-Temperature State Sensitive WSD (AWSD) model, with parameters for PBX 9502

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

Aslam, Tariq Dennis

2017-10-03

A reactive ow model for the tri-amino-tri-nitro-benzene (TATB) based plastic bonded explosive PBX 9502 is presented. This newly devised model is based primarily on the shock temperature of the material, along with local pressure, and accurately models a broader range of detonation and initiation scenarios. The equation of state for the reactants and products, as well as the thermodynamic closure of pressure and temperature equilibration are carried over from the Wescott-Stewart-Davis (WSD) model7,8. Thus, modifying an existing WSD model in a hydrocode should be rather straightforward.

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, 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.

Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

NASA Astrophysics Data System (ADS)

Zhang, Hong; Cheung, Frankie; Zhao, Feng; Cheng, Xin-Lu

The first principle density functional theory method SIESTA has been used to compute the band gap of several polynitroaromatic explosives, such as TATB, DATB, TNT, and picric acid. In these systems, the weakest bond is the one between an NO2 group and the aromatic ring. The bond dissociation energy (BDE) alone cannot predicate the relative sensitivity to impact of these four systems correctly. It was found that their relative impact sensitivity could be explained by considering the BDE and the band gap value of the crystal state together.

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

Menikoff, Ralph

Previously the SURFplus reactive burn model was calibrated for the TATB based explosive PBX 9502. The calibration was based on fitting Pop plot data, the failure diameter and the limiting detonation speed, and curvature effect data for small curvature. The model failure diameter is determined utilizing 2-D simulations of an unconfined rate stick to find the minimum diameter for which a detonation wave propagates. Here we examine the effect of mesh resolution on an unconfined rate stick with a diameter (10mm) slightly greater than the measured failure diameter (8 to 9 mm).

Linking nanoscale mechanical behavior to bulk physical properties and phenomena of energetic materials

NASA Astrophysics Data System (ADS)

Taw, Matthew R.

The hardness and reduced modulus of aspirin, RDX, HMX, TATB, FOX-7, ADAAF, and TNT/CL-20 were experimentally measured with nanoindentation. These values are reported for the first time using as-received micron sized crystals of energetic materials with no additional mechanical processing. The results for TATB, ADAAF, and TNT/CL-20 are the first of their kind, while comparisons to previous nanoindentation studies on large, carefully grown single crystals of the other energetic materials show that mechanical properties of the larger crystals are comparable to crystals in the condition they are practically used. Measurements on aspirin demonstrate the variation that can occur between nanoindentation indents based on the orientation of a Berkovich tip relative to the surface of the sample. The Hertzian elastic contact model was used to analyze the materials initial yield, or pop-in, behavior. The length, energy, indentation load, and shear stress at initial yielding were used to characterize each material. For the energetic materials the length and energy of the yield excursions were compared to the drop weight sensitivity. This comparison revealed a general trend that more impact sensitive materials have longer, more severe pop-in excursions. Hot spot initiation mechanisms involving crystal defects such as void collapses and dislocation pile-up followed by avalanche are supported by these trends. While this only takes one aspect of impact sensitivity into consideration, if this trend is observed in a larger range of energetics these methods could possibly be used to great advantage in the early stages of new explosives synthesis to obtain an estimation of drop weight sensitivity.

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.

Large-Amplitude Deformation and Bond Breakage in Shock-Induced Reactions of Explosive Molecules

NASA Astrophysics Data System (ADS)

Kay, Jeffrey

The response of explosive molecules to large-amplitude mechanical deformation plays an important role in shock-induced reactions and the initiation of detonation in explosive materials. In this presentation, the response of a series of explosive molecules (nitromethane, 2,4,6-trinitrotoluene [TNT], and 2,4,6-triamino-1,3,5-trinitrobenzene [TATB]) to a variety of large-amplitude deformations are examined using ab initio quantum chemical calculations. Large-amplitude motions that result in bond breakage are described, and the insights these results provide into both previous experimental observations and previous theoretical predictions of shock-induced reactions are discussed.

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.

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.

On the violence of thermal explosion in solid explosives

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

Chidester, S.K.; Tarver, C.M.; Green, L.G.

Heavily confined cylinders of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and triaminotrinitrobenzene (TATB) were heated at rates varying from 2 C/min to 3.3 C/h. Fourteen of the cylinders were hollow, and inner metallic liners with small heaters attached were used to produce uniform temperatures just prior to explosion. A complex thermocouple pattern was used to measure the temperature history throughout the charge and to determine the approximate location where the runaway exothermic reaction first occurred. The violence of the resulting explosion was measured using velocity pin arrays placed inside and outside of the metal confinement cylinders, flash x-rays, overpressure gauges, and fragment collection techniques.more » Five cylinders were intentionally detonated for violence comparisons. The measured temperature histories, times to explosion, and the locations of first reaction agreed closely with those calculated by a two-dimensional heat transfer code using multistep chemical decomposition models. The acceleration of the confining metal cylinders by the explosion process was accurately simulated using a two-dimensional pressure dependent deflagration reactive flow hydrodynamic mode. The most violent HMX thermal explosions gradually accelerated their outer cases to velocities approaching those of intentional detonations approximately 120 {micro}m after the onset of explosion. The measured inner cylinder collapse velocities from thermal explosions were considerably lower than those produced by detonations. In contrast to the HMX thermal reactions, no violent thermal explosions were produced by the TATB-based explosive LX-17. A heavily confined, slowly heated LX-17 test produced sufficient pressure to cause a 0.1 cm bend in a 2 cm thick steel plate.« less

Computational study of 3-D hot-spot initiation in shocked insensitive high-explosive

NASA Astrophysics Data System (ADS)

Najjar, F. M.; Howard, W. M.; Fried, L. E.; Manaa, M. R.; Nichols, A., III; Levesque, G.

2012-03-01

High-explosive (HE) material consists of large-sized grains with micron-sized embedded impurities and pores. Under various mechanical/thermal insults, these pores collapse generating hightemperature regions leading to ignition. A hydrodynamic study has been performed to investigate the mechanisms of pore collapse and hot spot initiation in TATB crystals, employing a multiphysics code, ALE3D, coupled to the chemistry module, Cheetah. This computational study includes reactive dynamics. Two-dimensional high-resolution large-scale meso-scale simulations have been performed. The parameter space is systematically studied by considering various shock strengths, pore diameters and multiple pore configurations. Preliminary 3-D simulations are undertaken to quantify the 3-D dynamics.

The Twin-Arginine Translocation Pathway in α-Proteobacteria Is Functionally Preserved Irrespective of Genomic and Regulatory Divergence

PubMed Central

Nuñez, Pablo A.; Soria, Marcelo; Farber, Marisa D.

2012-01-01

The twin-arginine translocation (Tat) pathway exports fully folded proteins out of the cytoplasm of Gram-negative and Gram-positive bacteria. Although much progress has been made in unraveling the molecular mechanism and biochemical characterization of the Tat system, little is known concerning its functionality and biological role to confer adaptive skills, symbiosis or pathogenesis in the α-proteobacteria class. A comparative genomic analysis in the α-proteobacteria class confirmed the presence of tatA, tatB, and tatC genes in almost all genomes, but significant variations in gene synteny and rearrangements were found in the order Rickettsiales with respect to the typically described operon organization. Transcription of tat genes was confirmed for Anaplasma marginale str. St. Maries and Brucella abortus 2308, two α-proteobacteria with full and partial intracellular lifestyles, respectively. The tat genes of A. marginale are scattered throughout the genome, in contrast to the more generalized operon organization. Particularly, tatA showed an approximately 20-fold increase in mRNA levels relative to tatB and tatC. We showed Tat functionality in B. abortus 2308 for the first time, and confirmed conservation of functionality in A. marginale. We present the first experimental description of the Tat system in the Anaplasmataceae and Brucellaceae families. In particular, in A. marginale Tat functionality is conserved despite operon splitting as a consequence of genome rearrangements. Further studies will be required to understand how the proper stoichiometry of the Tat protein complex and its biological role are achieved. In addition, the predicted substrates might be the evidence of role of the Tat translocation system in the transition process from a free-living to a parasitic lifestyle in these α-proteobacteria. PMID:22438962

Elongated and substituted triazine-based tricarboxylic acid linkers for MOFs.

PubMed

Klinkebiel, Arne; Beyer, Ole; Malawko, Barbara; Lüning, Ulrich

2016-01-01

New triazine-based tricarboxylic acid linkers were prepared as elongated relatives of triazinetribenzoic acid (TATB). Additionally, functional groups (NO 2 , NH 2 , OMe, OH) were introduced for potential post-synthetic modification (PSM) of MOFs. Functionalized tris(4-bromoaryl)triazine "cores" ( 3a , 3b ) were obtained by unsymmetric trimerization mixing one equivalent of an acid chloride (OMe or NO 2 substituted) with two equivalents of an unsubstituted nitrile. Triple Suzuki coupling of the cores 3 with suitable phenyl- and biphenylboronic acid derivatives provided elongated tricarboxylic acid linkers as carboxylic acids 17 and 20 or their esters 16 and 19 . Reduction of the nitro group and cleavage of the methoxy group gave the respective amino and hydroxy-substituted triazine linkers.

Deflagration rates of secondary explosives under static MPa - GPa pressure

NASA Astrophysics Data System (ADS)

Zaug, Joseph; Young, Christopher; Glascoe, Elizabeth; Maienschein, Jon; Hart, Elaine; Long, Gregory; Black, Collin; Sykora, Gregory; Wardell, Jeffrey

2009-06-01

We discuss our measurements of the chemical reaction propagation rate (RPR) as a function of pressure using diamond anvil cell (DAC) and strand burner technologies. Materials investigated include HMX and RDX crystalline powders, LX-04 (85% HMX and 15% Viton A), and Comp B (63% RDX, 36% TNT, 1% wax). The anomalous correspondence between crystal structure, including in some instances isostructural phase transitions, on pressure dependant RPRs of TATB, HMX, Nitromethane, and Viton are elucidated using micro -IR and -Raman spectroscopies. The contrast between DAC GPa and strand burner MPa regime measurements yields insight into explosive material burn phenomena. Here we highlight pressure dependent physicochemical mechanisms that appear to affect the deflagration rate of precompressed energetic materials.

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.

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.

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.

Elongated and substituted triazine-based tricarboxylic acid linkers for MOFs

PubMed Central

Klinkebiel, Arne; Beyer, Ole; Malawko, Barbara

2016-01-01

New triazine-based tricarboxylic acid linkers were prepared as elongated relatives of triazinetribenzoic acid (TATB). Additionally, functional groups (NO2, NH2, OMe, OH) were introduced for potential post-synthetic modification (PSM) of MOFs. Functionalized tris(4-bromoaryl)triazine “cores” (3a,3b) were obtained by unsymmetric trimerization mixing one equivalent of an acid chloride (OMe or NO2 substituted) with two equivalents of an unsubstituted nitrile. Triple Suzuki coupling of the cores 3 with suitable phenyl- and biphenylboronic acid derivatives provided elongated tricarboxylic acid linkers as carboxylic acids 17 and 20 or their esters 16 and 19. Reduction of the nitro group and cleavage of the methoxy group gave the respective amino and hydroxy-substituted triazine linkers. PMID:28144293

Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition.

PubMed

Shan, Tzu-Ray; van Duin, Adri C T; Thompson, Aidan P

2014-02-27

We have developed a new ReaxFF reactive force field parametrization for ammonium nitrate. Starting with an existing nitramine/TATB ReaxFF parametrization, we optimized it to reproduce electronic structure calculations for dissociation barriers, heats of formation, and crystal structure properties of ammonium nitrate phases. We have used it to predict the isothermal pressure-volume curve and the unreacted principal Hugoniot states. The predicted isothermal pressure-volume curve for phase IV solid ammonium nitrate agreed with electronic structure calculations and experimental data within 10% error for the considered range of compression. The predicted unreacted principal Hugoniot states were approximately 17% stiffer than experimental measurements. We then simulated thermal decomposition during heating to 2500 K. Thermal decomposition pathways agreed with experimental findings.

Characterizing Detonating LX-17 Charges Crossing a Transverse Air Gap with Experiments and Modeling

NASA Astrophysics Data System (ADS)

Lauderbach, Lisa M.; Souers, P. Clark; Garcia, Frank; Vitello, Peter; Vandersall, Kevin S.

2009-12-01

Experiments were performed using detonating LX-17 (92.5% TATB, 7.5% Kel-F by weight) charges with various width transverse air gaps with manganin peizoresistive in-situ gauges present. The experiments, performed with 25 mm diameter by 25 mm long LX-17 pellets with the transverse air gap in between, showed that transverse gaps up to about 3 mm could be present without causing the detonation wave to fail to continue as a detonation. The Tarantula/JWL++ code was utilized to model the results and compare with the in-situ gauge records with some agreement to the experimental data with additional work needed for a better match to the data. This work will present the experimental details as well as comparison to the model results.

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

Characteristics code for shock initiation

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

Partom, Y.

1986-10-01

We developed SHIN, a characteristics code for shock initiation studies. We describe in detail the equations of state, reaction model, rate equations, and numerical difference equations that SHIN incorporates. SHIN uses the previously developed surface burning reaction model which better represents the shock initiation process in TATB, than do bulk reaction models. A large number of computed simulations prove the code is a reliable and efficient tool for shock initiation studies. A parametric study shows the effect on build-up and run distance to detonation of (1) type of boundary condtion, (2) burning velocity curve, (3) shock duration, (4) rise timemore » in ramp loading, (5) initial density (or porosity) of the explosive, (6) initial temperature, and (7) grain size. 29 refs., 65 figs.« less

CHARACTERIZING DETONATING LX-17 CHARGES CROSSING A TRANSVERSE AIR GAP WITH EXPERIMENTS AND MODELING

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

Lauderbach, L M; Souers, P C; Garcia, F

2009-06-26

Experiments were performed using detonating LX-17 (92.5% TATB, 7.5% Kel-F by weight) charges with various width transverse air gaps with manganin peizoresistive in-situ gauges present. The experiments, performed with 25 mm diameter by 25 mm long LX-17 pellets with the transverse air gap in between, showed that transverse gaps up to about 3 mm could be present without causing the detonation wave to fail to continue as a detonation. The Tarantula/JWL{sup ++} code was utilized to model the results and compare with the in-situ gauge records with some agreement to the experimental data with additional work needed for a bettermore » match to the data. This work will present the experimental details as well as comparison to the model results.« less

Ignition and Growth Reactive Flow Modeling of Shock Initiation of PBX 9502 at -55∘C and -196∘C

NASA Astrophysics Data System (ADS)

Chidester, Steven; Tarver, Craig

2015-06-01

Recently Gustavsen et al. and Hollowell et al. published two stage gas gun embedded particle velocity gauge experiments on PBX 9502 (95%TATB, 5% Kel-F800) cooled to -55°C and -196°C, respectively. At -196°C, PBX 9502 was shown to be much less shock sensitive than at -55°C, but it did transition to detonation. Previous Ignition and Growth model parameters for shock initiation of PBX 9502 at -55°C are modified based on the new data, and new parameters for -196°C PBX 9502 are created to accurately simulate the measured particle velocity histories and run distances to detonation versus shock pressures. This work was performed under the auspices of the U. S. Department of Energy by the Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.

Bullet Impact Safety Study of PBX-9502

NASA Astrophysics Data System (ADS)

Ferranti, Louis

2013-06-01

A new small arms capability for performing bullet impact testing into energetic materials has recently been activated at Lawrence Livermore National Laboratory located in the High Explosives Applications Facility (HEAF). The initial capability includes 0.223, 0.30, and 0.50 testing calibers with the flexibility to add other barrels in the near future. An initial test series has been performed using the 0.50 caliber barrel shooting bullets into targets using the TATB based explosive PBX-9502 and shows an expected non-violent reaction. Future experiments to evaluate the safety of new explosive formulations to bullet impact are planned. A highlight of the new capability along with discussion of the initial experiments to date will be presented including future areas of research. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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).

Shock initiation and detonation properties of bisfluorodinitroethyl formal (FEFO)

NASA Astrophysics Data System (ADS)

Gibson, L. L.; Sheffield, S. A.; Dattelbaum, Dana M.; Stahl, David B.

2012-03-01

FEFO is a liquid explosive with a density of 1.60 g/cm3 and an energy output similar to that of trinitrotoluene (TNT), making it one of the more energetic liquid explosives. Here we describe shock initiation experiments that were conducted using a two-stage gas gun using magnetic gauges to measure the wave profiles during a shock-to-detonation transition. Unreacted Hugoniot data, time-to detonation (overtake) measurements, and reactive wave profiles were obtained from each experiment. FEFO was found to initiate by the homogeneous initiation model, similar to all other liquid explosives we have studied (nitromethane, isopropyl nitrate, hydrogen peroxide). The new unreacted Hugoniot points agree well with other published data. A universal liquid Hugoniot estimation slightly under predicts the measured Hugoniot data. FEFO is very insensitive, with about the same shock sensitivity as the triamino-trinitro-benzene (TATB)-based explosive PBX9502 and cast TNT.

Small scale thermal violence experiments for combined insensitive high explosive and booster materials

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

Rae, Philip J; Bauer, Clare L; Stennett, C

A small scale cook-off experiment has been designed to provide a violence metric for both booster and IHE materials, singly and in combination. The experiment has a simple, axisymmetric geometry provided by a 10 mm internal diameter cylindrical steel confinement up to 80 mm in length. Heating is applied from one end of the sample length creating pseudo 1-D heating profile and a thermal gradient across the sample(s). At the opposite end of the confinement to the heating block, a machined groove provides a point of rupture that generates a cylindrical fragment. The displacement of the external face of themore » fragment is detected by Heterodyne Velocimetry. Proof of concept experiments are reported focusing on HMX and TATB formulations, and are described in relation to confinement, ullage and heating profile. The development of a violence metric, based upon fragment velocity records is discussed.« less

Characterizing Detonating LX-17 Charges Crossing a Transverse Air Gap with Experiments and Modeling

NASA Astrophysics Data System (ADS)

Lauderbach, Lisa M.; Souers, P. Clark; Garcia, Frank; Vitello, Peter; Vandersall, Kevin S.

2009-06-01

Experiments were performed using detonating LX-17 (92.5% TATB, 7.5% Kel-f by weight) charges with various width transverse air gaps both with and without manganin peizoresistive in-situ gauges present. The experiments, performed with 25 mm diameter by 25 mm long LX-17 pellets with the transverse air gap in between, showed that transverse gaps up to about 3 mm could be present without causing the detonation wave to fail to continue as a detonation. A JWL++/Tarantula code was utilized to model the results and compare with the in-situ gauge records with reasonable agreement to the experimental data. This work will present the experimental details as well as comparison to the model results. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Science and technology in the stockpile stewardship program, S & TR reprints

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

Storm, E

This document reports on these topics: Computer Simulations in Support of National Security; Enhanced Surveillance of Aging Weapons; A New Precision Cutting Tool: The Femtosecond Laser; Superlasers as a Tool of Stockpile Stewardship; Nova Laser Experiments and Stockpile Stewardship; Transforming Explosive Art into Science; Better Flash Radiography Using the FXR; Preserving Nuclear Weapons Information; Site 300Õs New Contained Firing Facility; The Linear Electric Motor: Instability at 1,000 gÕs; A Powerful New Tool to Detect Clandestine Nuclear Tests; High Explosives in Stockpile Surveillance Indicate Constancy; Addressing a Cold War Legacy with a New Way to Produce TATB; JumpinÕ Jupiter! Metallic Hydrogen;more » Keeping the Nuclear Stockpile Safe, Secure, and Reliable; The Multibeam FabryÐPerot Velocimeter: Efficient Measurements of High Velocities; Theory and Modeling in Material Science; The Diamond Anvil Cell; Gamma-Ray Imaging Spectrometry; X-Ray Lasers and High-Density Plasma« less

Behavior of Explosives Under Pressure in a Diamond Anvil Cell

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

Foltz, M F

2006-06-20

Diamond anvil cell (DAC) studies can yield information about the pressure dependence of materials and reactions under conditions comparable to shock loading. The pressure gradient across the face of the diamonds is often deliberately minimized to create uniform pressure over much of the sample and a simplified data set. To reach very high pressures (30-40 GPa), however, it may be necessary to use ''softer'', high nitrogen content diamonds that are more susceptible to bending under pressure. The resulting enhanced pressure gradient then provides a view of high-pressure behavior under anisotropic conditions similar to those found at the burn front inmore » a bulk sample. We discuss visual observations of pressure-induced changes relative to variations in burn rate of several explosives (Triaminotrinitrobenzene, Nitromethane, CL-20) in the DAC. The burn rate behavior of both Nitromethane (NM) and Triaminotrinitrobenzene (TATB) were previously reported for pressures up to {approx}40 GPa. Nitromethane showed a near monotonic increase in burn rate to a maximum at {approx}30 GPa after which the burn rate decreased, all without color change. At higher pressures, the TATB samples had shiny (metallic) polycrystalline zones or inclusions where the pressure was highest in the sample. Around the shiny zones was a gradation of color (red to yellow) that appeared to follow the pressure gradient. The color changes are believed related to disturbances in the resonance structure of this explosive as the intermolecular separations decrease with pressure. The color and type of residue found in unvented gaskets after the burn was complete also varied with pressure. The four polymorphs of CL-20 ({alpha}, {beta}, {gamma}, {var_epsilon}-Hexanitrohexaazaisowurtzitane, HNIW) did not change color up to the highest pressure applied ({approx}30 GPa), and each polymorph demonstrated a distinctly different burn rate signature. One polymorph {beta} was so sensitive to laser ignition over a

Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

NASA Astrophysics Data System (ADS)

Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

2016-05-01

At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision

Plate impact experiments on the TATB based explosive PBX 9502 at pressures near the Chapman-Jouguet state

NASA Astrophysics Data System (ADS)

Gustavsen, R. L.; Aslam, T. D.; Bartram, B. D.; Hollowell, B. C.

2014-05-01

A series of two-stage gus-gun driven plate impact experiments on PBX 9502 (95 wt.% tri-amino-trinitro-benzene, 5 wt.% Kel-F800 plastic binder) was completed in the 28-34 GPa pressure range. This is just above the Chapman-Jouguet state of ≈ 28 GPa. The experiments consisted of a thick oxygen free high conductivity copper (OFHC Cu) flyer plate impacting a PBX 9502 sample backed by a Lithium Fluoride (LiF) window. Photonic Doppler Velocimetry (PDV) was used to measure velocity histories (wave profiles) at the PBX 9502/LiF interface. Shock transit times and sample thicknesses were converted to shock velocities, Us. Particle velocities, up, were calculated by way of impedance matching. Lastly, the measured wave profiles were compared with numerical simulations of the experiments using the Wescott-Stewart-Davis reactive-burn model.

Self-deflagration rates of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). [burning tate, thermal stability

NASA Technical Reports Server (NTRS)

Boggs, T. L.; Price, C. F.; Zurn, D. E.; Atwood, A. I.; Eisel, J. L.

1980-01-01

The thermal stability and resistance to impact was investigated for the ingredient TABA. Particular attention was given to determining the use of TABA as a possible alternative ingredient or substitute for HMX in explosives and high energy propellants. The burn rate of TABA was investigated as a function of pressure. It was concluded that the self deflagration rate of TABA is an order of magnitude lower than HMX over the range 2000-15000 psi; TABA will not sustain self deflagration at low pressures (less than or equal to 1500 psi) in the sample configuration and apparatus used.

The reactants equation of state for the tri-amino-tri-nitro-benzene (TATB) based explosive PBX 9502

NASA Astrophysics Data System (ADS)

Aslam, Tariq D.

2017-07-01

The response of high explosives (HEs), due to mechanical and/or thermal insults, is of great importance for both safety and performance. A major component of how an HE responds to these stimuli stems from its reactant equation of state (EOS). Here, the tri-amino-tri-nitro-benzene based explosive PBX 9502 is investigated by examining recent experiments. Furthermore, a complete thermal EOS is calibrated based on the functional form devised by Wescott, Stewart, and Davis [J. Appl. Phys. 98, 053514 (2005)]. It is found, by comparing to earlier calibrations, that a variety of thermodynamic data are needed to sufficiently constrain the EOS response over a wide range of thermodynamic state space. Included in the calibration presented here is the specific heat as a function of temperature, isobaric thermal expansion, and shock Hugoniot response. As validation of the resulting model, isothermal compression and isentropic compression are compared with recent experiments.

A method for fast safety screening of explosives in terms of crystal packing and molecular stability.

PubMed

Hu, Xiaohua; Chen, Nana; Li, Weichen

2016-07-01

Safety prediction is crucial to the molecular design or the material design of explosives, and the predictions based on any single factor alone will cause much inaccuracy, leading to a desire for a method on multi-bases. The presented proposes an improved method for fast screening explosive safety by combining a crystal packing factor and a molecular one, that is, steric hindrance against shear slide in crystal and molecular stability, denoted by intermolecular friction symbol (IFS) and bond dissociation energy (BDE) of trigger linkage respectively. Employing this BDE-IFS combined method, we understand the impact sensitivities of 24 existing explosives, and predict those of two energetic-energetic cocrystals of the observed CL-20/BTF and the supposed HMX/TATB. As a result, a better understanding is implemented by the combined method relative to molecular stability alone, verifying its improvement of more accurate predictions and the feasibility of IFS to graphically reflect molecular stacking in crystals. Also, this work verifies that the explosive safety is strongly related with its crystal stacking, which determines steric hindrance and influences shear slide.

The equation of state of 5-nitro-2,4-dihydro-1,2,4,-triazol-3-one determined via in-situ optical microscopy and interferometry measurements

DOE PAGES

Stavrou, Elissaios; Zaug, Joseph M.; Bastea, Sorin; ...

2016-04-07

Quasi-hydrostatic high-pressure equations of state (EOS) are typically determined, for crystalline solids, by measuring unit-cell volumes using x-ray diffraction (XRD) techniques. However, when characterizing low-symmetry materials with large unit cells, conventional XRD approaches may become problematic. To overcome this issue, we examined the utility of a "direct" approach toward determining high pressure material volume by measuring surface area and sample thickness using optical microscopy and interferometry (OMI) respectively. We have validated this experimental approach by comparing results obtained for TATB (2,4,6-triamino-1,3,5-trinitrobenzene) with an EOS determined from synchrotron XRD measurements; and, a good match is observed. We have measured the highmore » pressure EOS of 5-nitro-2,4-dihydro-1,2,4-triazol-3-one (α-NTO) up to 33 GPa. No high-pressure XRD EOS data have been published on α-NTO, probably due to its complex crystal structure. Furthermore, the results of this study suggest that OMI is a reliable and versatile alternative for determining EOSs, especially when conventional methodologies are impractical.« less

Development of a reactive burn model based on an explicit viscoplastic pore collapse model

NASA Astrophysics Data System (ADS)

Bouton, E.; Lefrançois, A.; Belmas, R.

2017-01-01

The aim of this study is to develop a reactive burn model based upon a microscopic hot spot model to compute the shock-initiation of pressed TATB high explosives. Such a model has been implemented in a lagrangian hydrodynamic code. In our calculations, 8 pore radii, ranging from 40 nm to 0.63 μm, have been taken into account and the porosity fraction associated to each void radius has been deduced from the Ultra-Small-Angle X-ray Scattering measurements (USAXS) for PBX-9502. The last parameter of our model is a burn rate that depends on three variables. The first two are the reaction progress variable and the lead shock pressure, the last one is the chemical reaction site number produced in the flow and calculated by the microscopic model. This burn rate has been calibrated by fitting pressure, velocity profiles and run distances to detonation. As the computed results are in close agreement with the measured ones, this model is able to perform a wide variety of numerical simulations including single, double shock waves and the desensitization phenomenon.

The equation of state of 5-nitro-2,4-dihydro-1,2,4,-triazol-3-one determined via in-situ optical microscopy and interferometry measurements

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

Stavrou, Elissaios, E-mail: stavrou1@llnl.gov; Zaug, Joseph M., E-mail: zaug1@llnl.gov; Bastea, Sorin

2016-04-07

Quasi-hydrostatic high-pressure equations of state (EOS) are typically determined, for crystalline solids, by measuring unit-cell volumes using x-ray diffraction (XRD) techniques. However, when characterizing low-symmetry materials with large unit cells, conventional XRD approaches may become problematic. To overcome this issue, we examined the utility of a “direct” approach toward determining high pressure material volume by measuring surface area and sample thickness using optical microscopy and interferometry (OMI), respectively. We have validated this experimental approach by comparing results obtained for 2,4,6-triamino-1,3,5-trinitrobenzene TATB with an EOS determined from synchrotron XRD measurements; and, a good match is observed. We have measured the high pressure EOS of 5-nitro-2,4-dihydro-1,2,4,-triazol-3-one (α-NTO) upmore » to 28 GPa. No high-pressure XRD EOS data have been published on α-NTO, probably due to its complex crystal structure. The results of this study suggest that OMI is a reliable and versatile alternative for determining EOSs, especially when conventional methodologies are impractical.« less

Computer code for the optimization of performance parameters of mixed explosive formulations.

PubMed

Muthurajan, H; Sivabalan, R; Talawar, M B; Venugopalan, S; Gandhe, B R

2006-08-25

LOTUSES is a novel computer code, which has been developed for the prediction of various thermodynamic properties such as heat of formation, heat of explosion, volume of explosion gaseous products and other related performance parameters. In this paper, we report LOTUSES (Version 1.4) code which has been utilized for the optimization of various high explosives in different combinations to obtain maximum possible velocity of detonation. LOTUSES (Version 1.4) code will vary the composition of mixed explosives automatically in the range of 1-100% and computes the oxygen balance as well as the velocity of detonation for various compositions in preset steps. Further, the code suggests the compositions for which least oxygen balance and the higher velocity of detonation could be achieved. Presently, the code can be applied for two component explosive compositions. The code has been validated with well-known explosives like, TNT, HNS, HNF, TATB, RDX, HMX, AN, DNA, CL-20 and TNAZ in different combinations. The new algorithm incorporated in LOTUSES (Version 1.4) enhances the efficiency and makes it a more powerful tool for the scientists/researches working in the field of high energy materials/hazardous materials.

Double Shock Experiments Performed at -55°C on LX-17 with Reactive Flow Modeling to Understand the Reacted Equation of State

NASA Astrophysics Data System (ADS)

Dehaven, Martin R.; Vandersall, Kevin S.; Strickland, Shawn L.; Fried, Laurence E.; Tarver, Craig M.

2017-06-01

Experiments were performed at -55°C to measure the reacted state of LX-17 (92.5% TATB and 7.5% Kel-F by weight) using a double shock technique using two flyer materials (with known properties) mounted on a projectile that send an initial shock through the material close to the Chapman-Jouguet (CJ) state followed by a second shock at a higher magnitude into the detonated material. Information on the reacted state is obtained by measuring the relative timing and magnitude of the first and second shock waves. The LX-17 detonation reaction zone profiles plus the arrival times and amplitudes of reflected shocks in LX-17 detonation reaction products were measured using Photonic Doppler Velocimetry (PDV) probes and an aluminum foil coated LiF window. A discussion of this work will include a comparison to prior work at ambient temperature, the experimental parameters, velocimetry profiles, data interpretation, reactive CHEETAH and Ignition and Growth modeling, as well as detail on possible future experiments. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Computational Study of 3-D Hot-Spot Initiation in Shocked Insensitive High-Explosive

NASA Astrophysics Data System (ADS)

Najjar, F. M.; Howard, W. M.; Fried, L. E.

2011-06-01

High explosive shock sensitivity is controlled by a combination of mechanical response, thermal properties, and chemical properties. The interplay of these physical phenomena in realistic condensed energetic materials is currently lacking. A multiscale computational framework is developed investigating hot spot (void) ignition in a single crystal of an insensitive HE, TATB. Atomistic MD simulations are performed to provide the key chemical reactions and these reaction rates are used in 3-D multiphysics simulations. The multiphysics code, ALE3D, is linked to the chemistry software, Cheetah, and a three-way coupled approach is pursued including hydrodynamics, thermal and chemical analyses. A single spherical air bubble is embedded in the insensitive HE and its collapse due to shock initiation is evolved numerically in time; while the ignition processes due chemical reactions are studied. Our current predictions showcase several interesting features regarding hot spot dynamics including the formation of a ``secondary'' jet. Results obtained with hydro-thermo-chemical processes leading to ignition growth will be discussed for various pore sizes and different shock pressures. LLNL-ABS-471438. This work performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344.

Escherichia coli twin arginine (Tat) mutant translocases possessing relaxed signal peptide recognition specificities.

PubMed

Kreutzenbeck, Peter; Kröger, Carsten; Lausberg, Frank; Blaudeck, Natascha; Sprenger, Georg A; Freudl, Roland

2007-03-16

The twin arginine (Tat) secretion pathway allows the translocation of folded proteins across the cytoplasmic membrane of bacteria. Tat-specific signal peptides contain a characteristic amino acid motif ((S/T)RRXFLK) including two highly conserved consecutive arginine residues that are thought to be involved in the recognition of the signal peptides by the Tat translocase. Here, we have analyzed the specificity of Tat signal peptide recognition by using a genetic approach. Replacement of the two arginine residues in a Tat-specific precursor protein by lysine-glutamine resulted in an export-defective mutant precursor that was no longer accepted by the wild-type translocase. Selection for restored export allowed for the isolation of Tat translocases possessing single mutations in either the amino-terminal domain of TatB or the first cytosolic domain of TatC. The mutant Tat translocases still efficiently accepted the unaltered precursor protein, indicating that the substrate specificity of the translocases was not strictly changed; rather, the translocases showed an increased tolerance toward variations of the amino acids occupying the positions of the twin arginine residues in the consensus motif of a Tat signal peptide.

Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.

PubMed

Pliego, Josefredo R; Miguel, Elizabeth L M

2013-05-02

Absolute solvation free energy of the lithium cation in methanol was calculated by the cluster-continuum quasichemical theory of solvation. Clusters with up to five methanol molecules were investigated using X3LYP, MP2, and MP4 methods with DZVP, 6-311+G(2df,2p), TZVPP+diff, and QZVPP+diff basis sets and including the cluster solvation through the PCM and SMD continuum models. Our calculations have determined a value of -118.1 kcal mol(-1) for the solvation free energy of the lithium, in close agreement with a value of -116.6 kcal mol(-1) consistent with the TATB assumption. Using data of solvation and transfer free energy of a pair of ions, electrode potentials and pKa, we have obtained the solvation free energy of 25 ions in methanol. Our analysis leads to a value of -253.6 kcal mol(-1) for the solvation free energy of the proton, which can be compared with the value of -263.5 kcal mol(-1) obtained by Kelly et al. using the cluster pair approximation. Considering that this difference is due to the methanol surface potential, we have estimated that it corresponds to -0.429 V.

Relationship between pressure and reaction violence in thermal explosions

NASA Astrophysics Data System (ADS)

Smilowitz, L.; Henson, B. F.; Rodriguez, G.; Remelius, D.; Baca, E.; Oschwald, D.; Suvorova, N.

2017-01-01

Reaction violence of a thermal explosion is determined by the energy release rate of the explosive and the coupling of that energy to the case and surroundings. For the HMX and TATB based secondary high explosives studied, we have observed that temperature controls the time to explosion and pressure controls the final energy release rate subsequent to ignition. Pressure measurements in the thermal explosion regime have been notoriously difficult to make due to the extreme rise in temperature which is also occurring during a thermal explosion. We have utilized several different pressure measurement techniques for several different secondary high explosives. These techniques include commercially available piezoelectric and piezoresistive sensors which we have utilized in the low pressure (sub 30 MPa) range of PBX 9502 thermal explosions, and fiber Bragg grating sensors for the higher pressure range (up to GPa) for PBX9501 experiments. In this talk, we will compare the measurement techniques and discuss the pressures measured for the different formulations studied. Simultaneous x-ray radiography measurements of burn velocity will also be shown and correlations between pressure, burn velocity, and reaction violence will be discussed.

Instrumented Pressing of HE and Inert Materials to Study the Effect of Particle Size

NASA Astrophysics Data System (ADS)

Stull, Jamie; Woznick, Caitlin; Deluca, Racci; Patterson, Brain; Thompson, Darla Graff

2017-06-01

It is well known that detonation and mechanical properties of high explosives (HE) depend on density. Computationally it has been shown that specific particle-size distributions will lead to better pressed parts. Theoretically this should improve moderate compaction conditions, uniform density and strength. There are many other powder characteristics that are important such as crystal shape and strength. We are interested to explore the role of HE powder characteristics on compaction properties and pellet integrity. We have used an instrumented compaction instrument to press inert and HE powders such as TATB and HMX, which have very different crystal structures. The force and displacement measurements from the instrumented press provide information on the quality of compaction of the specimen in the form of Heckel plots, etc. We have evaluated the thermal and mechanical integrity of resultant pellets by measuring the coefficient of thermal expansion and the compressive strength and strain at failure. We have employed micro x-ray computed tomography (CT) to characterize the microstructure and to quantify the number, the size, and the location of voids. The lack of binder in these specimens greatly simplifies the microstructure analysis and makes the data more amenable to modeling and interpretation.

A complete equation of state for non-ideal condensed phase explosives

NASA Astrophysics Data System (ADS)

Wilkinson, S. D.; Braithwaite, M.; Nikiforakis, N.; Michael, L.

2017-12-01

The objective of this work is to improve the robustness and accuracy of numerical simulations of both ideal and non-ideal explosives by introducing temperature dependence in mechanical equations of state for reactants and products. To this end, we modify existing mechanical equations of state to appropriately approximate the temperature in the reaction zone. Mechanical equations of state of the Mie-Grüneisen form are developed with extensions, which allow the temperature to be evaluated appropriately and the temperature equilibrium condition to be applied robustly. Furthermore, the snow plow model is used to capture the effect of porosity on the reactant equation of state. We apply the methodology to predict the velocity of compliantly confined detonation waves. Once reaction rates are calibrated for unconfined detonation velocities, simulations of confined rate sticks and slabs are performed, and the experimental detonation velocities are matched without further parameter alteration, demonstrating the predictive capability of our simulations. We apply the same methodology to both ideal (PBX9502, a high explosive with principal ingredient TATB) and non-ideal (EM120D, an ANE or ammonium nitrate based emulsion) explosives.

Synthesis and Detonation Properties of 5-Amino-2,4,6-trinitro-1,3-dihydroxy-benzene.

PubMed

Zhang, Xingcheng; Xiong, Hualin; Yang, Hongwei; Cheng, Guangbin

2017-06-01

5-Amino-4,6-dinitro-1,3-dihydroxy-benzene ( 6 ) was synthesized through the ring-opening reaction of macrocyclic compound  4 with the aid of VNS (vicarious nucleophilic substitution of hydrogen) reaction conditions. The mechanism of ring opening of macrocyclic compound  4 was studied. 5-Amino-2,4,6-trinitro-1,3-dihydroxy-benzene ( 8 ) was obtained after the nitration of 6 in KNO 3 and concentrated sulfuric acid. The thermal stability, sensitivity, and other detonation performances of 6 or 8 were compared to commercially used 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) or 1,3,5-trinitrotriazacyclohexane (RDX), respectively. All target compounds were characterized by using single-crystal X-ray diffraction, NMR spectroscopy, elemental analysis, and differential scanning calorimetry. The sensitivities were determined by using BAM methods (drop-hammer and friction tests). Performance parameters, including heats of formation and detonation properties, were calculated by using Gaussian 03 and EXPLO5 v6.01 programs, respectively. It is worth pointing out that compound  8 has a remarkable measured density of 2.078 g cm -3 at 298 K. In addition, compound  8 is more insensitive than RDX (compound  8 : IS =11 J; RDX: IS =7 J; IS is the impact sensitivity).

Sensitivity of PBX-9502 after ratchet growth

NASA Astrophysics Data System (ADS)

Mulford, Roberta N.; Swift, Damian

2012-03-01

Ratchet growth, or irreversible thermal expansion of the TATB-based plastic-bonded explosive PBX-9502, leads to increased sensitivity, as a result of increased porosity. The observed increase of between 3.1 and 3.5 volume percent should increase sensitivity according to the published Pop-plots for PBX-9502 [1]. Because of the variable size, shape, and location of the increased porosity, the observed sensitivity of the ratchet-grown sample is less than the sensitivity of a sample pressed to the same density. Modeling of the composite, using a quasi-harmonic EOS for unreacted components [2] and a robust porosity model for variations in density [3], allowed comparison of the initiation observed in experiment with behavior modeled as a function of density. An Arrhenius model was used to describe reaction, and the EOS for products was generated using the CHEETAH code [4]. A 1-D Lagrangian hydrocode was used to model in-material gauge records and the measured turnover to detonation, predicting greater sensitivity to density than observed for ratchet-grown material. This observation is consistent with gauge records indicating intermittent growth of the reactive wave, possibly due to inhomogeneities in density, as observed in SEM images of the material [5].

Double shock experiments and reactive flow modeling on LX-17 to understand the reacted equation of state

NASA Astrophysics Data System (ADS)

Vandersall, Kevin S.; Garcia, Frank; Fried, Laurence E.; Tarver, Craig M.

2014-05-01

Experimental data from measurements of the reacted state of an energetic material are desired to incorporate reacted states in modeling by computer codes. In a case such as LX-17 (92.5% TATB and 7.5% Kel-F by weight), where the time dependent kinetics of reaction is still not fully understood and the reacted state may evolve over time, this information becomes even more vital. Experiments were performed to measure the reacted state of LX-17 using a double shock method involving the use of two flyer materials (with known properties) mounted on the projectile that send an initial shock through the material close to or above the Chapman-Jouguet (CJ) state followed by a second shock at a higher magnitude into the detonated material. By measuring the parameters of the first and second shock waves, information on the reacted state can be obtained. The LX-17 detonation reaction zone profiles plus the arrival times and amplitudes of reflected shocks in LX-17 detonation reaction products were measured using Photonic Doppler Velocimetry (PDV) probes and an aluminum foil coated LiF window. A discussion of this work will include the experimental parameters, velocimetry profiles, data interpretation, reactive CHEETAH and Ignition and Growth modeling, as well as detail on possible future experiments.

Impact of surface energy on the shock properties of granular explosives.

PubMed

Bidault, X; Pineau, N

2018-01-21

This paper presents the first part of a two-fold molecular dynamics study of the impact of the granularity on the shock properties of high explosives. Recent experimental studies show that the granularity can have a substantial impact on the properties of detonation products {i.e., variations in the size distributions of detonation nanodiamonds [V. Pichot et al., Sci. Rep. 3, 2159 (2013)]}. These variations can have two origins: the surface energy, which is a priori enhanced from micro- to nano-scale, and the porosity induced by the granular structure. In this first report, we study the impact of the surface-energy contribution on the inert shock compression of TATB, TNT, α-RDX, and β-HMX nano-grains (triaminotrinitrobenzene, trinitrotoluene, hexogen and octogen, respectively). We compute the radius-dependent surface energy and combine it with an ab initio-based equation of state in order to obtain the resulting shock properties through the Rankine-Hugoniot relations. We find that the enhancement of the surface energy results in a moderate overheating under shock compression. This contribution is minor with respect to porosity, when compared to a simple macroscopic model. This result motivates further atomistic studies on the impact of nanoporosity networks on the shock properties.

Particle size and surface area effects on the thin-pulse shock initiation of Diaminoazoxyfurazan (DAAF)

NASA Astrophysics Data System (ADS)

Burritt, Rosemary; Francois, Elizabeth; Windler, Gary; Chavez, David

2017-06-01

Diaminoazoxyfurazan (DAAF) has many of the safety characteristics of an insensitive high explosive (IHE): it is extremely insensitive to impact and friction and is comparable to triaminotrinitrobezene (TATB) in this way. Conversely, it demonstrates many performance characteristics of a Conventional High Explosive (CHE). DAAF has a small failure diameter of about 1.25 mm and can be sensitive to shock under the right conditions. Large particle sized DAAF will not initiate in a typical exploding foil initiator (EFI) configuration but smaller particle sizes will. Large particle sized DAAF, of 40 μm, was crash precipitated and ball milled into six distinct samples and pressed into pellets with a density of 1.60 g/cc (91% TMD). To investigate the effect of particle size and surface area on the direct initiation on DAAF multiple threshold tests were preformed on each sample of DAAF in different EFI configurations, which varied in flyer thickness and/or bridge size. Comparative tests were performed examining threshold voltage and correlated to Photon Doppler Velocimetry (PDV) results. The samples with larger particle sizes and surface area required more energy to initiate while the smaller particle sizes required less energy and could be initiated with smaller diameter flyers.

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.

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.

Impact of surface energy on the shock properties of granular explosives

NASA Astrophysics Data System (ADS)

Bidault, X.; Pineau, N.

2018-01-01

This paper presents the first part of a two-fold molecular dynamics study of the impact of the granularity on the shock properties of high explosives. Recent experimental studies show that the granularity can have a substantial impact on the properties of detonation products {i.e., variations in the size distributions of detonation nanodiamonds [V. Pichot et al., Sci. Rep. 3, 2159 (2013)]}. These variations can have two origins: the surface energy, which is a priori enhanced from micro- to nano-scale, and the porosity induced by the granular structure. In this first report, we study the impact of the surface-energy contribution on the inert shock compression of TATB, TNT, α-RDX, and β-HMX nano-grains (triaminotrinitrobenzene, trinitrotoluene, hexogen and octogen, respectively). We compute the radius-dependent surface energy and combine it with an ab initio-based equation of state in order to obtain the resulting shock properties through the Rankine-Hugoniot relations. We find that the enhancement of the surface energy results in a moderate overheating under shock compression. This contribution is minor with respect to porosity, when compared to a simple macroscopic model. This result motivates further atomistic studies on the impact of nanoporosity networks on the shock properties.

Experimental and computational investigation of microwave interferometry (MI) for detonation front characterization

NASA Astrophysics Data System (ADS)

Mays, Owen; Tringe, Joe; Souers, Clark; Lauderbach, Lisa; Baluyot, Emer; Converse, Mark; Kane, Ron

2017-06-01

Microwave interferometry (MI) presents several advantages over more traditional existing shock and deflagration front diagnostics. Most importantly, it directly interrogates these fronts, instead of measuring the evolution of containment surfaces or explosive edges. Here we present the results of MI measurements on detonator-initiated cylinder tests, as well as on deflagration-to-detonation transition experiments, with emphasis on optimization of signal strength through coupling devices and through microwave-transparent windows. Full-wave electromagnetic field finite element simulations were employed to better understand microwave coupling into porous and near full theoretical maximum density (TMD) explosives. HMX and TATB-based explosives were investigated. Data was collected simultaneously at 26.5 GHz and 39 GHz, allowing for direct comparison of the front characteristics and providing insight into the dielectric properties of explosives at these high frequencies. MI measurements are compared against detonation velocity results from photonic Doppler velocimetry probes and high speed cameras, demonstrating the accuracy of the MI technique. Our results illustrate features of front propagation behavior that are difficult to observe with other techniques. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Air Gaps, Size Effect, and Corner-Turning in Ambient LX-17

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

Souers, P C; Hernandez, A; Cabacungan, C

2008-02-05

Various ambient measurements are presented for LX-17. The size (diameter) effect has been measured with copper and Lucite confinement, where the failure radii are 4.0 and 6.5 mm, respectively. The air well corner-turn has been measured with an LX-07 booster, and the dead-zone results are comparable to the previous TATB-boosted work. Four double cylinders have been fired, and dead zones appear in all cases. The steel-backed samples are faster than the Lucite-backed samples by 0.6 {micro}s. Bare LX-07 and LX-17 of 12.7 mm-radius were fired with air gaps. Long acceptor regions were used to truly determine if detonation occurred ormore » not. The LX-07 crossed at 10 mm with a slight time delay. Steady state LX-17 crossed at 3.5 mm gap but failed to cross at 4.0 mm. LX-17 with a 12.7 mm run after the booster crossed a 1.5 mm gap but failed to cross 2.5 mm. Timing delays were measured where the detonation crossed the gaps. The Tarantula model is introduced as embedded in 0 reactive flow JWL++ and Linked Cheetah V4, mostly at 4 zones/mm. Tarantula has four pressure regions: off, initiation, failure and detonation. The physical basis of the input parameters is considered.« less

Synthesis and Detonation Properties of 5‐Amino‐2,4,6‐trinitro‐1,3‐dihydroxy‐benzene

PubMed Central

Zhang, Xingcheng; Xiong, Hualin; Yang, Hongwei

2017-01-01

Abstract 5‐Amino‐4,6‐dinitro‐1,3‐dihydroxy‐benzene (6) was synthesized through the ring‐opening reaction of macrocyclic compound 4 with the aid of VNS (vicarious nucleophilic substitution of hydrogen) reaction conditions. The mechanism of ring opening of macrocyclic compound 4 was studied. 5‐Amino‐2,4,6‐trinitro‐1,3‐dihydroxy‐benzene (8) was obtained after the nitration of 6 in KNO3 and concentrated sulfuric acid. The thermal stability, sensitivity, and other detonation performances of 6 or 8 were compared to commercially used 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB) or 1,3,5‐trinitrotriazacyclohexane (RDX), respectively. All target compounds were characterized by using single‐crystal X‐ray diffraction, NMR spectroscopy, elemental analysis, and differential scanning calorimetry. The sensitivities were determined by using BAM methods (drop‐hammer and friction tests). Performance parameters, including heats of formation and detonation properties, were calculated by using Gaussian 03 and EXPLO5 v6.01 programs, respectively. It is worth pointing out that compound 8 has a remarkable measured density of 2.078 g cm−3 at 298 K. In addition, compound 8 is more insensitive than RDX (compound 8: IS=11 J; RDX: IS=7 J; IS is the impact sensitivity). PMID:28638778

Reduced Order Models for Reactions of Energetic Materials

NASA Astrophysics Data System (ADS)

Kober, Edward

The formulation of reduced order models for the reaction chemistry of energetic materials under high pressures is needed for the development of mesoscale models in the areas of initiation, deflagration and detonation. Phenomenologically, 4-8 step models have been formulated from the analysis of cook-off data by analyzing the temperature rise of heated samples. Reactive molecular dynamics simulations have been used to simulate many of these processes, but reducing the results of those simulations to simple models has not been achieved. Typically, these efforts have focused on identifying molecular species and detailing specific chemical reactions. An alternative approach is presented here that is based on identifying the coordination geometries of each atom in the simulation and tracking classes of reactions by correlated changes in these geometries. Here, every atom and type of reaction is documented for every time step; no information is lost from unsuccessful molecular identification. Principal Component Analysis methods can then be used to map out the effective chemical reaction steps. For HMX and TATB decompositions simulated with ReaxFF, 90% of the data can be explained by 4-6 steps, generating models similar to those from the cook-off analysis. By performing these simulations at a variety of temperatures and pressures, both the activation and reaction energies and volumes can then be extracted.

An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose, cellulose triacetate, chitin and chitosan surfaces.

PubMed

Gurtowski, Luke A; Griggs, Chris S; Gude, Veera G; Shukla, Manoj K

2018-02-01

This manuscript reports results of combined computational chemistry and batch adsorption investigation of insensitive munition compounds, 2,4-dinitroanisole (DNAN), triaminotrinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (FOX-7) and nitroguanidine (NQ), and traditional munition compound 2,4,6-trinitrotoluene (TNT) on the surfaces of cellulose, cellulose triacetate, chitin and chitosan biopolymers. Cellulose, cellulose triacetate, chitin and chitosan were modeled as trimeric form of the linear chain of 4 C 1 chair conformation of β-d-glucopyranos, its triacetate form, β-N-acetylglucosamine and D-glucosamine, respectively, in the 1➔4 linkage. Geometries were optimized at the M062X functional level of the density functional theory (DFT) using the 6-31G(d,p) basis set in the gas phase and in the bulk water solution using the conductor-like polarizable continuum model (CPCM) approach. The nature of potential energy surfaces of the optimized geometries were ascertained through the harmonic vibrational frequency analysis. The basis set superposition error (BSSE) corrected interaction energies were obtained using the 6-311G(d,p) basis set at the same theoretical level. The computed BSSE in the gas phase was used to correct interaction energy in the bulk water solution. Computed and experimental results regarding the ability of considered surfaces in adsorbing the insensitive munitions compounds are discussed. Copyright © 2017. Published by Elsevier B.V.

Subnanosecond measurements of detonation fronts in solid high explosives

NASA Astrophysics Data System (ADS)

Sheffield, S. A.; Bloomquist, D. D.; Tarver, C. M.

1984-04-01

Detonation fronts in solid high explosives have been examined through measurements of particle velocity histories resulting from the interaction of a detonation wave with a thin metal foil backed by a water window. Using a high time resolution velocity-interferometer system, experiments were conducted on three explosives—a TATB (1,3,5-triamino-trinitrobenzene)-based explosive called PBX-9502, TNT (2,4,6-Trinitrotoluene), and CP (2-{5-cyanotetrazolato} pentaamminecobalt {III} perchlorate). In all cases, detonation-front rise times were found to be less than the 300 ps resolution of the interferometer system. The thermodynamic state in the front of the detonation wave was estimated to be near the unreacted state determined from an extrapolation of low-pressure unreacted Hugoniot data for both TNT and PBX-9502 explosives. Computer calculations based on an ignition and growth model of a Zeldovich-von Neumann-Doering (ZND) detonation wave show good agreement with the measurements. By using the unreacted Hugoniot and a JWL equation of state for the reaction products, we estimated the initial reaction rate in the high explosive after the detonation wave front interacted with the foil to be 40 μs-1 for CP, 60 μs-1 for TNT, and 80 μs-1 for PBX-9502. The shape of the profiles indicates the reaction rate decreases as reaction proceeds.

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

Saw, C K

To date a global kinetic rate law has not been written to accurately describe solid-solid phase transformations of HMX and TATB where contributions from grain size effects, binder contents, and impurity levels are explicitly defined. Our recent work presented at the 2001 SCCM topical APS meeting, Atlanta, GA, demonstrated one can not confidently use the second harmonic generation (SHG) diagnostic to study energetic material phase transitions where non-uniform grain size distributions are present. For example, in HMX, the early arrival of SHG before the XRD in the SHG/XRD simultaneous high temperature experiment clearly indicates the partial molecular conversion from centrosymmetricmore » to non-centrosymmetric without any structural changes as exhibit by the XRD pattern. This conversion is attributed to the changes of the surface molecules due to the differences in potential between the surface and the bulk. The present paper reports on accurate XRD measurements following changes of {beta}-HMX to {delta}-HMX at elevated temperature. The results are compared for sample with 2 different grain sizes for HMX. We report accurate temperature dependent lattice parameters and hence volume and linear thermal expansion coefficients along each crystallographic axis. We have also conducted kinetic studies of the behavior of 2 grain-sizes of HMX and concluded that their kinetics, are drastically different.« less

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.

Modeling Hemispheric Detonation Experiments in 2-Dimensions

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

Howard, W M; Fried, L E; Vitello, P A

2006-06-22

Experiments have been performed with LX-17 (92.5% TATB and 7.5% Kel-F 800 binder) to study scaling of detonation waves using a dimensional scaling in a hemispherical divergent geometry. We model these experiments using an arbitrary Lagrange-Eulerian (ALE3D) hydrodynamics code, with reactive flow models based on the thermo-chemical code, Cheetah. The thermo-chemical code Cheetah provides a pressure-dependent kinetic rate law, along with an equation of state based on exponential-6 fluid potentials for individual detonation product species, calibrated to high pressures ({approx} few Mbars) and high temperatures (20000K). The parameters for these potentials are fit to a wide variety of experimental data,more » including shock, compression and sound speed data. For the un-reacted high explosive equation of state we use a modified Murnaghan form. We model the detonator (including the flyer plate) and initiation system in detail. The detonator is composed of LX-16, for which we use a program burn model. Steinberg-Guinan models5 are used for the metal components of the detonator. The booster and high explosive are LX-10 and LX-17, respectively. For both the LX-10 and LX-17, we use a pressure dependent rate law, coupled with a chemical equilibrium equation of state based on Cheetah. For LX-17, the kinetic model includes carbon clustering on the nanometer size scale.« less

Equations of State and High-Pressure Phases of Explosives

NASA Astrophysics Data System (ADS)

Peiris, Suhithi M.; Gump, Jared C.

Energetic materials, being the collective name for explosives, propellants, pyrotechnics, and other flash-bang materials, span a wide range of composite chemical formulations. Most militarily used energetics are solids composed of particles of the pure energetic material held together by a binder. Commonly used binders include various oils, waxes, and polymers or plasticizers, and the composite is melt cast, cured, or pressed to achieve the necessary mechanical properties (gels, putties, sheets, solid blocks, etc.) of the final energetic material. Mining, demolition, and other industries use liquid energetics that are similarly composed of an actual energetic material or oxidizer together with a fuel, that is to be mixed and poured for detonation. Pure energetic materials that are commonly used are nitroglycerine, ammonium nitrate, ammonium or sodium perchlorate, trinitrotoluene (TNT), HMX, RDX, and TATB. All of them are molecular materials or molecular ions that when initiated or insulted undergoes rapid decomposition with excessive liberation of heat resulting in the formation of stable final products. When the final products are gases, and they are rapidly produced, the sudden pressure increase creates a shock wave. When decomposition is so rapid that the reaction moves through the explosive faster than the speed of sound in the unreacted explosive, the material is said to detonate. Typically, energetic materials that undergo detonation are known as high explosives (HEs) and energetic materials that burn rapidly or deflagrate are known as low explosives and/or propellants.

Double Shock Experiments and Reactive Flow Modeling on LX-17 to Understand the Reacted Equation of State

NASA Astrophysics Data System (ADS)

Vandersall, Kevin; Garcia, Frank; Fried, Laurence; Tarver, Craig

2013-06-01

Experimental data from measurements of the reacted state of an energetic material are desired to incorporate reacted states in modeling by computer codes. In a case such as LX-17 (92.5% TATB and 7.5% Kel-F by weight), where the time dependent kinetics of reaction is still not fully understood and the reacted state may evolve over time, this information becomes even more vital. Experiments were performed to measure the reacted state of LX-17 using a double shock method involving the use of two flyer materials (with known properties) mounted on the projectile that send an initial shock through the material close to or above the Chapman-Jouguet (CJ) state followed by a second shock at a higher magnitude into the detonated material. By measuring the parameters of the first and second shock waves, information on the reacted state can be obtained. The LX-17 detonation reaction zone profiles plus the arrival times and amplitudes of reflected shocks in LX-17 detonation reaction products were measured using Photonic Doppler Velocimetry (PDV) probes and an aluminum foil coated LiF window. A discussion of this work will include the experimental parameters, velocimetry profiles, data interpretation, reactive CHEETAH and Ignition and Growth modeling, as well as possible future experiments. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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

Steward, G.; Mays, R. O.; Converse, M.

Microwave Interferometry (MI) offers the advantage of a continuous time measurement of detonation front velocity from detonation initiation to disassembly, which is an important step to assure the quality of stockpile high explosives. However, the method is currently characterized by areas of poor signal strength, which lead to low confidence measurements. Experiments in inert materials were conducted to determine if reflective hot spots, pockets of plasma that form during detonation, are responsible due to varying hot spot concentrations. Instead, it was found that the copper tube used in a range of standard HE test configurations is the cause of themore » poor signal reception. Hot spots were represented by microwave reflective aluminum particles. The aluminum was mixed with Titanium Dioxide, a material electrically similar to the insensitive high explosive, triaminotrinitrobenzene (TATB), in volume percent fractions (VPFs) between 0 and 100% aluminum, in increments of 10%. Reflectivity was measured based on input and reflection received from a test apparatus with a layer representing undetonated explosive and another representing an approaching shockwave. The results showed no correlation between VPF and measured reflectivity test cases while enclosed in the standard copper tube. Upon further testing, each sample’s measured reflectivity independent of the copper enclosure did correlate with VPF. This revealed that the test enclosure currently used for MI measurements is causing poor MI signal reception, and new methods must be developed to account for this aberration in MI measurements.« less

Development of a reactive burn model based upon an explicit visco-plastic pore collapse model

NASA Astrophysics Data System (ADS)

Bouton, Eric; Lefrançois, Alexandre; Belmas, Robert

2015-06-01

Our aim in this study is to develop a reactive burn model based upon a microscopic hot spot model to compute the initiation and shock to detonation of pressed TATB explosives. For the sake of simplicity, the hot spots are supposed to result from the viscoplastic collapse of spherical micro-voids inside the composition. Such a model has been incorporated in a lagrangian hydrodynamic code. In our calculations, 8 different pore diameters, ranging from 100 nm to 1.2 μm, have been taken into account and the porosity associated to each pore size has been deduced from the PBX-9502 void distribution derived from the SAXS. The last ingredient of our model is the burn rate that depends on two main variables. The first one is the shock pressure as proposed by the developers of the CREST model. The second one is the number of effective chemical reaction sites calculated by the microscopic model. Furthermore, the function of the reaction progress variable of the burn rate is similar to that in the SURF model proposed by Menikoff. Our burn rate has been calibrated by using pressure profile, material velocities wave forms obtained with embedded particle velocity gauges and run distance to detonation. The comparison between the numerical and experimental results is really good and sufficient to perform a wide variety of simulations including single, double shock waves and the desensitization phenomenon. In conclusion, future works are described.

Picosecond Vibrational Spectroscopy of Shocked Energetic Materials

NASA Astrophysics Data System (ADS)

Franken, Jens; Hare, David; Hambir, Selezion; Tas, Guray; Dlott, Dana

1997-07-01

We present a new technique which allows the study of the properties of shock compressed energetic materials via vibrational spectroscopy with a time resolution on the order of 25 ps. Shock waves are generated using a near-IR laser at a repetition rate of 80 shocks per second. Shock pressures up to 5 GPa are obtained; shock risetimes are as short as 25 ps. This technique enables us to estimate shock pressures and temperatures as well as to monitor shock induced chemistry. The shock effects are probed by ps coherent anti-Stokes Raman spectroscopy (CARS). The sample consists of four layers, a glass plate, a thin polycrystalline layer of an energetic material, a buffer layer and the shock generating layer. The latter is composed of a polymer, a near-IR absorbing dye and a high explosive (RDX) as a pressure booster. The main purpose of the buffer layer, which consists of an inert polymer, is to delay the arrival of the shock wave at the sample by more than 1 ns until after the shock generating layer has ablated away. High quality, high resolution (1 cm-1) low-background vibrational spectra could be obtained. So far this technique has been applied to rather insensitive high explosives such as TATB and NTO. In the upcoming months we are hoping to actually observe chemistry in real time by shocking more sensitive materials. This work was supported by the NSF, the ARO and the AFOSR

Investigating the Deflagration to Detonation Transition in LLM-105 and RX-55-DQ Using High Confinement as a Function of Density

NASA Astrophysics Data System (ADS)

Strickland, Shawn L.; Vandersall, Kevin S.; Dehaven, Martin R.

2017-06-01

The potential for deflagration-to-detonation transition (DDT) in LLM-105 and RX-55-DQ (94/6 LLM-105/Viton) has been investigated as a function of loading density using high confinement tubes. The high confinement arrangement uses a 76 mm outer diameter by 25 mm inner diameter mild steel tube 320 mm in length with 25 mm thick mild steel end caps ignited using a thermite igniter and was loaded with samples of varying densities. None of the experiments showed a transition to detonation over the entire length with non-violent burning or extinguishing of the burning observed. The hand packed RX-55-DQ molding powder or neat LLM-105 ( 1.1 g/cm3) burned nearly completely and vented non-violently by deforming or splitting the end caps. The RX-55-DQ was tested at higher densities with 1.35 g/cm3 resulting in a burning reaction on the 2nd attempt that fractured the end cap while the 1.85 g/cm3 resulted in the burning reaction extinguishing in the first 15 mm on the 2nd attempt. This work will outline the testing details, present the results, and compare them to the relatively high binder content HMX-based LX-04 (85% HMX and 15% Viton) and ultra-fine TATB results tested under similar confinement. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Double-HE-Layer Detonation-Confinement Sandwich Tests: The Effect of Slow-Layer Density

NASA Astrophysics Data System (ADS)

Hill, Larry

2013-06-01

Over a period of several years, we have explored the phenomenon in which slabs of high explosives (HEs) with differing detonation speeds are joined along one of their faces. Both are initiated (usually by a line-wave generator) at one edge. If there were no coupling between the layers, the detonation in the fast HE would outrun that in the slow HE. In reality, the detonation in the fast HE transmits an oblique shock into the slow HE, the phase speed of which is equal to the speed of the fast HE. This has one of two effects depending on the particulars. First, the oblique shock transmitted to the slow HE can pre-shock and deaden it, extinguishing the detonation in the slow HE. Second, the oblique shock can transversely initiate the slow layer, pulling its detonation along at the fast HE speed. When the second occurs, it does so at the ``penalty'' of a nominally dead layer, which forms in the slow HE adjacent to the material interface. We present the results of tests in which the fast layer was 3-mm-thick PBX 9501 (95 wt% HMX), and the slow layer was 8-mm-thick PBX 9502 (95 wt% TATB). The purpose was to observe the effect of slow layer density on the ``dead'' layer thickness. Very little effect was observed across the nominal PBX 9502 density range, 1.885-1.895 g/cc.

Influence of exothermic chemical reactions on laser-induced shock waves.

PubMed

Gottfried, Jennifer L

2014-10-21

Differences in the excitation of non-energetic and energetic residues with a 900 mJ, 6 ns laser pulse (1064 nm) have been investigated. Emission from the laser-induced plasma of energetic materials (e.g. triaminotrinitrobenzene [TATB], cyclotrimethylene trinitramine [RDX], and hexanitrohexaazaisowurtzitane [CL-20]) is significantly reduced compared to non-energetic materials (e.g. sugar, melamine, and l-glutamine). Expansion of the resulting laser-induced shock wave into the air above the sample surface was imaged on a microsecond timescale with a high-speed camera recording multiple frames from each laser shot; the excitation of energetic materials produces larger heat-affected zones in the surrounding atmosphere (facilitating deflagration of particles ejected from the sample surface), results in the formation of additional shock fronts, and generates faster external shock front velocities (>750 m s(-1)) compared to non-energetic materials (550-600 m s(-1)). Non-explosive materials that undergo exothermic chemical reactions in air at high temperatures such as ammonium nitrate and magnesium sulfate produce shock velocities which exceed those of the inert materials but are less than those generated by the exothermic reactions of explosive materials (650-700 m s(-1)). The most powerful explosives produced the highest shock velocities. A comparison to several existing shock models demonstrated that no single model describes the shock propagation for both non-energetic and energetic materials. The influence of the exothermic chemical reactions initiated by the pulsed laser on the velocity of the laser-induced shock waves has thus been demonstrated for the first time.

Kinetic Modeling of Slow Energy Release in Non-Ideal Carbon Rich Explosives

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

Vitello, P; Fried, L; Glaesemann, K

2006-06-20

We present here the first self-consistent kinetic based model for long time-scale energy release in detonation waves in the non-ideal explosive LX-17. Non-ideal, insensitive carbon rich explosives, such as those based on TATB, are believed to have significant late-time slow release in energy. One proposed source of this energy is diffusion-limited growth of carbon clusters. In this paper we consider the late-time energy release problem in detonation waves using the thermochemical code CHEETAH linked to a multidimensional ALE hydrodynamics model. The linked CHEETAH-ALE model dimensional treats slowly reacting chemical species using kinetic rate laws, with chemical equilibrium assumed for speciesmore » coupled via fast time-scale reactions. In the model presented here we include separate rate equations for the transformation of the un-reacted explosive to product gases and for the growth of a small particulate form of condensed graphite to a large particulate form. The small particulate graphite is assumed to be in chemical equilibrium with the gaseous species allowing for coupling between the instantaneous thermodynamic state and the production of graphite clusters. For the explosive burn rate a pressure dependent rate law was used. Low pressure freezing of the gas species mass fractions was also included to account for regions where the kinetic coupling rates become longer than the hydrodynamic time-scales. The model rate parameters were calibrated using cylinder and rate-stick experimental data. Excellent long time agreement and size effect results were achieved.« less

Air Gaps, Size Effect, and Corner-Turning in Ambient LX-17

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

Souers, P C; Hernandez, A; Cabacungen, C

2007-05-30

Various ambient measurements are presented for LX-17. The size (diameter) effect has been measured with copper and Lucite confinement, where the failure radii are 4.0 and 6.5 mm, respectively. The air well corner-turn has been measured with an LX-07 booster, and the dead-zone results are comparable to the previous TATB-boosted work. Four double cylinders have been fired, and dead zones appear in all cases. The steel-backed samples are faster than the Lucite-backed samples by 0.6 {micro}s. Bare LX-07 and LX-17 of 12.7 mm-radius were fired with air gaps. Long acceptor regions were used to truly determine if detonation occurred ormore » not. The LX-07 crossed at 10 mm with a slight time delay. Steady state LX-17 crossed at 3.5 mm gap but failed to cross at 4.0 mm. LX-17 with a 12.7 mm run after the booster crossed a 1.5 mm gap but failed to cross 2.5 mm. Timing delays were measured where the detonation crossed the gaps. The Tarantula model is introduced as embedded in the Linked Cheetah V4.0 reactive flow code at 4 zones/mm. Tarantula has four pressure regions: off, initiation, failure and detonation. A report card of 25 tests run with the same settings on LX-17 is shown, possibly the most extensive simultaneous calibration yet tried with an explosive. The physical basis of some of the input parameters is considered.« less

Improved Reactive Flow Modeling of the LX-17 Double Shock Experiments

NASA Astrophysics Data System (ADS)

Rehagen, Thomas J.; Vitello, Peter

2017-06-01

Over driven double shock experiments provide a measurement of the properties of the reaction product states of the insensitive high explosive LX-17 (92.5% TATB and 7.5% Kel-F by weight). These experiments used two flyer materials mounted on the end of a projectile to send an initial shock through the LX-17, followed by a second shock of a higher magnitude into the detonation products. In the experiments, the explosive was initially driven by the flyer plate to pressures above the Chapman-Jouguet state. The particle velocity history was recorded by Photonic Doppler Velocimetry (PDV) probes pointing at an aluminum foil coated LiF window. The PDV data shows a sharp initial shock and decay, followed by a rounded second shock. Here, the experimental results are compared to 2D and 3D Cheetah reactive flow modeling. Our default Cheetah reactive flow model fails to accurately reproduce the decay of the first shock or the curvature or strength of the second shock. A new model is proposed in which the carbon condensate produced in the reaction zone is controlled by a kinetic rate. This allows the carbon condensate to be initially out of chemical equilibrium with the product gas. This new model reproduces the initial detonation peak and decay, and matches the curvature of the second shock, however, it still over-predicts the strength of the second shock. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.

Properties of the dead zone due to the gas cushion effect in PBX 9502

NASA Astrophysics Data System (ADS)

Anderson, William

2017-06-01

The gas cushion effect is a well-known phenomenon in which gas trapped between an impactor and an explosive precompresses and deadens a layer of the explosive. We have conducted a series of impact experiments, with and without a trapped gas layer, on the plastic bonded explosive PBX 9502 (95% TATB and 5% Kel-F 800). In each experiment, a 100-oriented LiF window was glued, with an intervening Al foil (a reflector for VISAR), to the surface of a thin (2.5-3.3 mm) PBX 9502 sample and the opposite surface impacted by an impactor at a velocity sufficient to produce an overdriven detonation. VISAR was used to observe arrival of the resulting shock wave and reverberations between the LiF window and the impactor. In three experiments, a gap of 25-38 mm, filled with He gas at a pressure of 0.79 bar, existed between the impactor and the sample at the beginning of the experiment. In these three experiments, a low-amplitude wave reflected from the interface between the reacted explosive and the dead zone was observed to precede the reflection from the impactor. We have used the observed wave amplitudes and arrival times to quantify the properties of the dead zone and, by comparison to existing EOS data for reacted and unreacted PBX 9502, estimate the extent of reaction in the dead zone. This work was supported by the US Department of Energy under contract DE-AC52-06NA25396.

Measurement of carbon condensation using small-angle x-ray scattering during detonation of the high explosive hexanitrostilbene

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

Bagge-Hansen, M.; Lauderbach, L. M.; Hodgin, R.

2015-06-24

The dynamics of carboncondensation in detonating high explosives remains controversial. Detonation model validation requires data for processes occurring at nanometer length scales on time scales ranging from nanoseconds to microseconds. A new detonation endstation has been commissioned to acquire and provide time-resolved small-angle x-ray scattering (SAXS) from detonating explosives. Hexanitrostilbene (HNS) was selected as the first to investigate due to its ease of initiation using exploding foils and flyers, vacuum compatibility, high thermal stability, and stoichiometric carbon abundance that produces high carbon condensate yields. The SAXS data during detonation, collected with 300 ns time resolution, provide unprecedented signal fidelity overmore » a broad q-range. This fidelity permits the first analysis of both the Guinier and Porod/power-law regions of the scattering profile during detonation, which contains information about the size and morphology of the resultant carbon condensate nanoparticles. To bolster confidence in these data, the scattering angle and intensity were additionally cross-referenced with a separate, highly calibrated SAXS beamline. The data show that HNS produces carbon particles with a radius of gyration of 2.7 nm in less than 400 ns after the detonation front has passed, and this size and morphology are constant over the next several microseconds. These data directly contradict previous pioneering work on RDX/TNT mixtures and TATB, where observations indicate significant particle growth (50% or more) continues over several microseconds. As a result, the power-law slope is about –3, which is consistent with a complex disordered, irregular, or folded sp 2 sub-arrangement within a relatively monodisperse structure possessing radius of gyration of 2.7 nm after the detonation of HNS.« less

Dependence of Raman Spectral Intensity on Crystal Size in Organic Nano Energetics.

PubMed

Patel, Rajen B; Stepanov, Victor; Qiu, Hongwei

2016-08-01

Raman spectra for various nitramine energetic compounds were investigated as a function of crystal size at the nanoscale regime. In the case of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), there was a linear relationship between intensity of Raman spectra and crystal size. Notably, the Raman modes between 120 cm(-1) and 220 cm(-1) were especially affected, and at the smallest crystal size, were completely eliminated. The Raman spectral intensity of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), like that of CL-20's, depended linearly on crystal size. The Raman spectral intensity of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), however, was not observably changed by crystal size. A non-nitramine explosive compound, 2,4,6-triamino-1,3,5- trinitrobenzene (TATB), was also investigated. Its spectral intensity was also found to correlate linearly with crystal size, although substantially less so than that of HMX and CL-20. To explain the observed trends, it is hypothesized that disordered molecular arrangement, originating from the crystal surface, may be responsible. In particular, it appears that the thickness of the disordered surface layer is dependent on molecular characteristics, including size and conformational flexibility. Furthermore, as the mean crystal size decreases, the volume fraction of disordered molecules within a specimen increases, consequently, weakening the Raman intensity. These results could have practical benefit for allowing the facile monitoring of crystal size during manufacturing. Finally, these findings could lead to deep insights into the general structure of the surface of crystals. © The Author(s) 2016.

Detonation propagation in annular arcs of condensed phase explosives

NASA Astrophysics Data System (ADS)

Ioannou, Eleftherios; Schoch, Stefan; Nikiforakis, Nikolaos; Michael, Louisa

2017-11-01

We present a numerical study of detonation propagation in unconfined explosive charges shaped as an annular arc (rib). Steady detonation in a straight charge propagates at constant speed, but when it enters an annular section, it goes through a transition phase and eventually reaches a new steady state of constant angular velocity. This study examines the speed of the detonation wave along the annular charge during the transition phase and at steady state, as well as its dependence on the dimensions of the annulus. The system is modeled using a recently proposed diffuse-interface formulation which allows for the representation of a two-phase explosive and of an additional inert material. The explosive considered is the polymer-bonded TATB-based LX-17 and is modeled using two Jones-Wilkins-Lee (JWL) equations of state and the ignition and growth reaction rate law. Results show that steady state speeds are in good agreement with experiment. In the transition phase, the evolution of outer detonation speed deviates from the exponential bounded growth function suggested by previous studies. We propose a new description of the transition phase which consists of two regimes. The first regime is caused by local effects at the outer edge of the annulus and leads to a dependence of the outer detonation speed on the angular position along the arc. The second regime is induced by effects originating from the inner edge of the annular charge and leads to the deceleration of the outer detonation until steady state is reached. The study concludes with a parametric study where the dependence of the steady state and the transition phase on the dimensions of the annulus is investigated.

Measurement of carbon condensates using small-angle x-ray scattering during detonation of the high explosive hexanitrostilbene

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

Bagge-Hansen, M.; Lauderbach, L.; Hodgin, R.

2015-06-28

The dynamics of carbon condensation in detonating high explosives remains controversial. Detonation model validation requires data for processes occurring at nanometer length scales on time scales ranging from nanoseconds to microseconds. A new detonation endstation has been commissioned to acquire and provide time-resolved small-angle x-ray scattering (SAXS) from detonating explosives. Hexanitrostilbene (HNS) was selected as the first to investigate due to its ease of initiation using exploding foils and flyers, vacuum compatibility, high thermal stability, and stoichiometric carbon abundance that produces high carbon condensate yields. The SAXS data during detonation, collected with 300 ns time resolution, provide unprecedented signal fidelity overmore » a broad q-range. This fidelity permits the first analysis of both the Guinier and Porod/power-law regions of the scattering profile during detonation, which contains information about the size and morphology of the resultant carbon condensate nanoparticles. To bolster confidence in these data, the scattering angle and intensity were additionally cross-referenced with a separate, highly calibrated SAXS beamline. The data show that HNS produces carbon particles with a radius of gyration of 2.7 nm in less than 400 ns after the detonation front has passed, and this size and morphology are constant over the next several microseconds. These data directly contradict previous pioneering work on RDX/TNT mixtures and TATB, where observations indicate significant particle growth (50% or more) continues over several microseconds. The power-law slope is about −3, which is consistent with a complex disordered, irregular, or folded sp{sup 2} sub-arrangement within a relatively monodisperse structure possessing radius of gyration of 2.7 nm after the detonation of HNS.« less

Measurement of carbon condensates using small-angle x-ray scattering during detonation of the high explosive hexanitrostilbene

DOE PAGES

Bagge-Hansen, M.; Lauderbach, L.; Hodgin, R.; ...

2015-06-24

In this study, the dynamics of carbon condensation in detonating high explosives remains controversial. Detonation model validation requires data for processes occurring at nanometer length scales on time scales ranging from nanoseconds to microseconds. A new detonation end station has been commissioned to acquire and provide time-resolved small-angle x-ray scattering (SAXS) from detonating explosives. Hexanitrostilbene (HNS) was selected as the first to investigate due to its ease of initiation using exploding foils and flyers, vacuum compatibility, high thermal stability, and stoichiometric carbon abundance that produces high carbon condensate yields. The SAXS data during detonation, collected with 300 ns time resolution,more » provide unprecedented signal fidelity over a broad q-range. This fidelity permits the first analysis of both the Guinier and Porod/power-law regions of the scattering profile during detonation, which contains information about the size and morphology of the resultant carbon condensate nanoparticles. To bolster confidence in these data, the scattering angle and intensity were additionally cross-referenced with a separate, highly calibrated SAXS beamline. The data show that HNS produces carbon particles with a radius of gyration of 2.7 nm in less than 400 ns after the detonation front has passed, and this size and morphology are constant over the next several microseconds. These data directly contradict previous pioneering work on RDX/TNT mixtures and TATB, where observations indicate significant particle growth (50% or more) continues over several microseconds. The power-law slope is about -3, which is consistent with a complex disordered, irregular, or folded sp 2 sub-arrangement within a relatively monodisperse structure possessing radius of gyration of 2.7 nm after the detonation of HNS.« less

Ignition and Growth Modeling of Shock Initiation of Different Particle Size Formulations of PBXC03 Explosive

NASA Astrophysics Data System (ADS)

Hussain, Tariq; Liu, Yan; Huang, Fenglei; Duan, Zhuoping

2016-01-01

The change in shock sensitivity of explosives having various explosive grain sizes is discussed. Along with other parameters, explosive grain size is one of the key parameters controlling the macroscopic behavior of shocked pressed explosives. Ignition and growth reactive flow modeling is performed for the shock initiation experiments carried out by using the in situ manganin piezoresistive pressure gauge technique to investigate the influences of the octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) particle size on the shock initiation and the subsequent detonation growth process for the three explosive formulations of pressed PBXC03 (87% HMX, 7% 1,3,5-trichloro-2,4,6-trinitrobenzene (TATB), 6% Viton by weight). All of the formulation studied had the same density but different explosive grain sizes. A set of ignition and growth parameters was obtained for all three formulations. Only the coefficient G1 of the first growth term in the reaction rate equation was varied with the grain size; all other parameters were kept the same for all formulations. It was found that G1 decreases almost linearly with HMX particle size for PBXC03. However, the equation of state (EOS) for solid explosive had to be adjusted to fit the experimental data. Both experimental and numerical simulation results show that the shock sensitivity of PBXC03 decreases with increasing HMX particle size for the sustained pressure pulses (around 4 GPa) as obtained in the experiment. This result is in accordance with the results reported elsewhere in literature. For future work, a better approach may be to find standard solid Grüneisen EOS and product Jones-Wilkins-Lee (JWL) EOS for each formulation for the best fit to the experimental data.

Seasonal Patterns of Body Temperature Daily Rhythms in Group-Living Cape Ground Squirrels Xerus inauris

PubMed Central

Scantlebury, Michael; Danek-Gontard, Marine; Bateman, Philip W.; Bennett, Nigel C.; Manjerovic, Mary-Beth; Joubert, Kenneth E.; Waterman, Jane M.

2012-01-01

Organisms respond to cyclical environmental conditions by entraining their endogenous biological rhythms. Such physiological responses are expected to be substantial for species inhabiting arid environments which incur large variations in daily and seasonal ambient temperature (Ta). We measured core body temperature (Tb) daily rhythms of Cape ground squirrels Xerus inauris inhabiting an area of Kalahari grassland for six months from the Austral winter through to the summer. Squirrels inhabited two different areas: an exposed flood plain and a nearby wooded, shady area, and occurred in different social group sizes, defined by the number of individuals that shared a sleeping burrow. Of a suite of environmental variables measured, maximal daily Ta provided the greatest explanatory power for mean Tb whereas sunrise had greatest power for Tb acrophase. There were significant changes in mean Tb and Tb acrophase over time with mean Tb increasing and Tb acrophase becoming earlier as the season progressed. Squirrels also emerged from their burrows earlier and returned to them later over the measurement period. Greater increases in Tb, sometimes in excess of 5°C, were noted during the first hour post emergence, after which Tb remained relatively constant. This is consistent with observations that squirrels entered their burrows during the day to ‘offload’ heat. In addition, greater Tb amplitude values were noted in individuals inhabiting the flood plain compared with the woodland suggesting that squirrels dealt with increased environmental variability by attempting to reduce their Ta-Tb gradient. Finally, there were significant effects of age and group size on Tb with a lower and less variable Tb in younger individuals and those from larger group sizes. These data indicate that Cape ground squirrels have a labile Tb which is sensitive to a number of abiotic and biotic factors and which enables them to be active in a harsh and variable environment. PMID:22558324

Seasonal patterns of body temperature daily rhythms in group-living Cape ground squirrels Xerus inauris.

PubMed

Scantlebury, Michael; Danek-Gontard, Marine; Bateman, Philip W; Bennett, Nigel C; Manjerovic, Mary Beth; Manjerovic, Mary-Beth; Joubert, Kenneth E; Waterman, Jane M

2012-01-01

Organisms respond to cyclical environmental conditions by entraining their endogenous biological rhythms. Such physiological responses are expected to be substantial for species inhabiting arid environments which incur large variations in daily and seasonal ambient temperature (T(a)). We measured core body temperature (T(b)) daily rhythms of Cape ground squirrels Xerus inauris inhabiting an area of Kalahari grassland for six months from the Austral winter through to the summer. Squirrels inhabited two different areas: an exposed flood plain and a nearby wooded, shady area, and occurred in different social group sizes, defined by the number of individuals that shared a sleeping burrow. Of a suite of environmental variables measured, maximal daily T(a) provided the greatest explanatory power for mean T(b) whereas sunrise had greatest power for T(b) acrophase. There were significant changes in mean T(b) and T(b) acrophase over time with mean T(b) increasing and T(b) acrophase becoming earlier as the season progressed. Squirrels also emerged from their burrows earlier and returned to them later over the measurement period. Greater increases in T(b), sometimes in excess of 5°C, were noted during the first hour post emergence, after which T(b) remained relatively constant. This is consistent with observations that squirrels entered their burrows during the day to 'offload' heat. In addition, greater T(b) amplitude values were noted in individuals inhabiting the flood plain compared with the woodland suggesting that squirrels dealt with increased environmental variability by attempting to reduce their T(a)-T(b) gradient. Finally, there were significant effects of age and group size on T(b) with a lower and less variable T(b) in younger individuals and those from larger group sizes. These data indicate that Cape ground squirrels have a labile T(b) which is sensitive to a number of abiotic and biotic factors and which enables them to be active in a harsh and variable

Diversity and Evolution of Bacterial Twin Arginine Translocase Protein, TatC, Reveals a Protein Secretion System That Is Evolving to Fit Its Environmental Niche

PubMed Central

Simone, Domenico; Bay, Denice C.; Leach, Thorin; Turner, Raymond J.

2013-01-01

Background The twin-arginine translocation (Tat) protein export system enables the transport of fully folded proteins across a membrane. This system is composed of two integral membrane proteins belonging to TatA and TatC protein families and in some systems a third component, TatB, a homolog of TatA. TatC participates in substrate protein recognition through its interaction with a twin arginine leader peptide sequence. Methodology/Principal Findings The aim of this study was to explore TatC diversity, evolution and sequence conservation in bacteria to identify how TatC is evolving and diversifying in various bacterial phyla. Surveying bacterial genomes revealed that 77% of all species possess one or more tatC loci and half of these classes possessed only tatC and tatA genes. Phylogenetic analysis of diverse TatC homologues showed that they were primarily inherited but identified a small subset of taxonomically unrelated bacteria that exhibited evidence supporting lateral gene transfer within an ecological niche. Examination of bacilli tatCd/tatCy isoform operons identified a number of known and potentially new Tat substrate genes based on their frequent association to tatC loci. Evolutionary analysis of these Bacilli isoforms determined that TatCy was the progenitor of TatCd. A bacterial TatC consensus sequence was determined and highlighted conserved and variable regions within a three dimensional model of the Escherichia coli TatC protein. Comparative analysis between the TatC consensus sequence and Bacilli TatCd/y isoform consensus sequences revealed unique sites that may contribute to isoform substrate specificity or make TatA specific contacts. Synonymous to non-synonymous nucleotide substitution analyses of bacterial tatC homologues determined that tatC sequence variation differs dramatically between various classes and suggests TatC specialization in these species. Conclusions/Significance TatC proteins appear to be diversifying within particular bacterial

High-speed velocity measurements on an EFI-system

NASA Astrophysics Data System (ADS)

Prinse, W. C.; van't Hof, P. G.; Cheng, L. K.; Scholtes, J. H. G.

2007-01-01

circumstances the flyer breaks up in several parts and several velocities at the same time have been recorded. Several flyer materials and dimensions exist that are able to initiate very insensitive explosives like TATB.

Summary of Booster Development and Qualification Report

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

Francois, Elizabeth G.; Harry, Herbert H.; Hartline, Ernest L.

2012-06-21

This report outlines booster development work done at Los Alamos National Laboratory from 2007 to present. The booster is a critical link in the initiation train of explosive assemblies, from complex devices like nuclear weapons to conventional munitions. The booster bridges the gap from a small, relatively sensitive detonator to an insensitive, but massive, main charge. The movement throughout the explosives development community is to use more and more insensitive explosive components. With that, more energy is needed out of the booster. It has to initiate reliably, promptly, powerfully and safely. This report is divided into four sections. The firstmore » provides a summary of a collaborative effort between LANL, LLNL, and AWE to identify candidate materials and uniformly develop a testing plan for new boosters. Important parameters and the tests required to measure them were defined. The nature of the collaboration and the specific goals of the participating partners has changed over time, but the booster development plan stands on its own merit as a complete description of the test protocol necessary to compare and qualify booster materials, and is discussed in its entirety in this report. The second section describes a project, which began in 2009 with the Department of Defense to develop replacement booster formulations for PBXN-7. Replacement of PBXN-7 was necessary because it contained Triaminotrinitrobenzene (TATB), which was becoming unavailable to the DoD and because it contained Cyclotrimethylenetrinitramine (RDX), which was sensitive and toxic. A LANL-developed explosive, Diaminoazoxyfurazan (DAAF), was an important candidate. This project required any replacement formulation be a drop-in replacement in existing munitions. This project was timely, in that it made use of the collaborative booster development project, and had the additional constraint of matching shock sensitivity. Additionally it needed to be a safety improvement, and a performance