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Sample records for 1,3,5-triamino-2,4,6-trinitrobenzene

  1. Adhesive properties of some fluoropolymer binders with the insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB).

    Yeager, J D; Dattelbaum, A M; Orler, E B; Bahr, D F; Dattelbaum, D M

    2010-12-15

    Adhesion between binders and explosive crystals is of critical importance for the mechanical performance of plastic-bonded explosives (PBXs). The surface properties of several prospective binders have been determined from static advancing contact angle measurements. The surface energies have been used to calculate theoretical work of adhesion to 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a common insensitive high explosive. The fluorinated terpolymer Oxy-461™, and Kel-F™ chlorotrifluoroethylene-vinylidene fluoride copolymers show the greatest potential for wetting TATB surfaces, and should promote the best adhesion to TATB in PBX formulations. In general, none of the fluoropolymer binders investigated here exhibit markedly superior adhesion to TATB. Thus, bulk physical properties are likely to be more important when choosing a binder. PMID:20875644

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

    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).

  3. Ultrafast shock compression and shock-induced decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene subjected to a subnanosecond-duration shock: an analysis of decomposition products.

    Carter, Jeffrey A; Zaug, Joseph M; Nelson, A J; Armstrong, Michael R; Manaa, M Riad

    2012-05-24

    Shock compression studies of pressed and confined ultrafine 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) powder were conducted using ultrashort ~300 ps, ~50 GPa shock waves. The recovered decomposition products were characterized using X-ray photoelectron spectroscopy, infrared spectroscopy, and Raman spectroscopy. A substantial amount of shock-related chemistry was observed. Approximately 75% of the nitrogen atoms were liberated as gas-phase species, along with ~33% of the oxygen atoms, as a result of the applied shock. Furthermore, we observe C 1s binding energies suggesting the formation of sp(3) hybridized amorphous carbon. For comparison, a carbon nitride material was also prepared and characterized by thermally pyrolizing TATB. The shock-compressed TATB and the thermally pyrolized TATB are qualitatively different, suggesting that, carbon nitrides, a possible indicator of nitrogen-rich heterocycles precursors, are not a major product class for strongly overdriven shock conditions. These experimental conditions were, however, not detonation conditions, and the possible formation of nitrogen-rich heterocycles in actual detonations still exists. PMID:22554068

  4. 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

    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.

  5. 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

    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 linear 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

  6. 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

    Kroonblawd, Matthew P.; Sewell, Thomas D.; Maillet, Jean-Bernard

    2016-02-01

    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 linear 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.

  7. 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

    Kroonblawd, Matthew P.; Sewell, Thomas D., E-mail: sewellt@missouri.edu [Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211-7600 (United States); Maillet, Jean-Bernard, E-mail: jean-bernard.maillet@cea.fr [CEA, DAM, DIF, F-91297 Arpajon (France)

    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 linear 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.

  8. 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.

    Kroonblawd, Matthew P; Sewell, Thomas D; Maillet, Jean-Bernard

    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 linear 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. PMID:26874491

  9. Molecular dynamics and first-principles studies of structural change in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in crystalline state under high pressure: Comparison of hydrogen bond systems of TATB versus 1,3-diamino-2,4,6-trinitrobenzene (DATB)

    Kohno, Yuji; Mori, Kazuki; Hiyoshi, Reiko I.; Takahashi, Osamu; Ueda, Kazuyoshi

    2016-06-01

    Classical molecular dynamics (MD) calculations were performed to reveal the effect of high pressure on the crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), an insensitive energetic material. The primary simulation cell consisted of 54 molecules in a triclinic cell, corresponding to 27 unit cells obtained by replicating the experimentally determined unit cell. Inter- and intra-molecular hydrogen bonds were maintained in the range of 1.0 atm to 20.0 GPa as pressure was incremented by 0.5 GPa. The pressure dependence of the interlayer distances (h1) and farthest intermolecular distance (d1) between nitro groups in the TATB crystal's unit cell was investigated in the same range. h1 decreased monotonously from 3.50 to 2.90 Å as pressure increased to 20.0 GPa. However, d1 increased considerably with pressure up to 4.0 GPa, most remarkably between 2.0 and 4.0 GPa. Thus, a unique structural change occurred in TATB crystal in this range. On the other hand, 1,3-diamino-2,4,6-trinitrobenzene (DATB) crystal showed a unique structural change between 7.0 and 8.0 GPa. These discrepancies are attributed to the different network systems of hydrogen bonding of these two molecules. To validate the MD calculation results, we conducted first-principles calculations. MD and first-principles calculations showed good agreement with previous experimental results.

  10. The unusual stability of TATB (1,3,5-triamino-2,4,6-trinitrobenzene): A review of the scientific literature

    Rice, S.F.; Simpson, R.L.

    1990-07-04

    This review is intended as an up-to-date review of the scientific literature on TATB since its discovery as a high explosive. In particular, it focuses on clarifying our current understanding of the relationship between the structure of TATB and its unique thermal stability. We review a large number of different publications by many authors. A small portion of the work on TATB'' presented actually consists of experimental studies on TATB formulated as PBX-9502 or as LX-17. Where relevant, this distinction is indicated. However, inasmuch as this review focuses on thermal response and the relationship of chemical reactivity to the molecular and lattice structure of TATB as a pure material, results from these other formulations may not be directly applicable, and in general we have omitted them. 4 refs.

  11. Ab initio based force field and molecular dynamics simulations of crystalline TATB.

    Gee, Richard H; Roszak, Szczepan; Balasubramanian, Krishnan; Fried, Laurence E

    2004-04-15

    An all-atom force field for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is presented. The classical intermolecular interaction potential for TATB is based on single-point energies determined from high-level ab initio calculations of TATB dimers. The newly developed potential function is used to examine bulk crystalline TATB via molecular dynamics simulations. The isobaric thermal expansion and isothermal compression under hydrostatic pressures obtained from the molecular dynamics simulations are in good agreement with experiment. The calculated volume-temperature expansion is almost one dimensional along the c crystallographic axis, whereas under compression, all three unit cell axes participate, albeit unequally. PMID:15267608

  12. Comparison of New and Legacy TATBs

    Hoffman, D M; Willey, T M; Mitchell, A R; DePiero, S C

    2007-11-08

    Two newly synthesized versions of the insensitive high explosive (IHE) 1,3,5-triamino-2,4,6-trinitrobenzenes (TATBs) were compared to two legacy explosives currently used by the Department of Energy. Except for thermal analysis, small scale safety tests could not distinguish between the different synthetic routes. Morphologies of new TATBs were less faceted and more spherical. The particle size distribution of one new material was similar to legacy TATBs, but the other was very fine. Densities and submicron structure of the new TATBs were also significantly different from the legacy explosives. Pressed pellets of the new explosives were less dense. Recrystallization from sulfolane improved the density and thermal stability of both new TATBs, though the morphology of the recrystallized TATB was nearly hexagonal platelets.

  13. Force-field derivation and atomistic simulation of HMX–TATB–graphite mixture explosives

    We have studied the interfaces between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and graphite, where the former is a sensitive explosive, the middle one is an insensitive explosive and the latter is a desensitizer. The force-field across the interfaces is obtained by ab initio calculation and least-squares optimization. We use this force-field to simulate the breaking and deformation processes of the HMX–TATB–graphite interface and polycrystal systems. The breaking, coating and plasticizing properties are discussed. A set of mechanical parameters for the mixture explosives is obtained. (paper)

  14. Conversion of Surplus Picric Acid/Explosive D to Higher Value Products

    Mitchell, A R; Hsu, P C; Coburn, M D; Schmidt, R D; Pagoria, P F; Lee, G S; Kwak, S S W

    2003-02-28

    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) to 1,3,5-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 of the U.S. Army Defense Ammunition Center (DAC), is developing a process for the conversion of picric acid to TATB on a pilot scale.

  15. Conversion of Surplus Energetic Materials to Higher Value Products. A New Production of TATB

    Mitchell, A R; Coburn, M D; Schmidt, R D; Pagoria, P F; Lee, G S

    2002-07-11

    The progression of this project from a general demilitarization activity to the development of a new production of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is described. There are four major synthetic routes to TATB. Only one of these routes has been used in the industrial production of TATB. There is a need to replace this route, which employs relatively harsh reaction conditions (elevated temperatures, strong acid) and a halocarbon starting material, with a less expensive and more environmentally friendly process. The Livermore process, which uses chemistry based on the vicarious nucleophilic substitution (VNS) of hydrogen and employment of relatively inexpensive feedstocks, is described and compared with other routes to TATB. Process development studies and the issue of TATB purification are also discussed.

  16. New Synthesis of TATB. Scaleup and Product Characterization

    At the 29th International Annual Conference of ICT (1998), the authors described the results of laboratory-scale process development studies for a new synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). This new synthesis approach-which uses vicarious nucleophilic substitution (VNS) methodology-converts picramide to TATB in high yield, and potentially at lower cost and with few environmental effects than existing synthetic approaches. In this report they describe results of their work on producing TATB by the VNS method at the pilot plant scale. They will discuss structure and control of impurities, changes in yield/quality with reaction conditions, choice of solvents, workup and product isolation, safety, and environmental considerations. Product characterization (particle size, DSC, HPLC, etc.) as well as small-scale safety and performance testing is also discussed

  17. Molecular Dynamics Investigation of Adhesion between TATB Surfaces and Amorphous Fluoropolymers

    Gee, R H; Maiti, A; Bastea, S; Fried, L

    2007-01-25

    Atomistic simulations are used to study the adhesion properties of amorphous perfluoro- and fluoro-polymers onto two different crystal surfaces of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Properties of the bulk amorphous polymer melts are also investigated. The fluoropolymers studied in this article include Kel-F 800, Teflon{reg_sign} AF, Hyflon AD{reg_sign}, and Cytop{reg_sign}. Simulations of the bulk polymer melts were performed over a wide range of temperatures including the volumetric glass transition temperature, so as to validate the interaction parameters used. The computed glass transition temperatures and densities compare well with experiment. The solubility parameters for the various polymers also compare well with calculations based on group additive methods. The local molecular structure at the TATB interface, as well as the degree of adhesion varies from one polymer to another. All polymers except Hyflon show a propensity to readily wet the two TATB surfaces studied.

  18. A Comparison of New TATBs, FK-800 binder and LX-17-like PBXs to Legacy Materials

    Willey, T M; DePiero, S C; Hoffman, D M

    2009-05-01

    Two newly synthesized versions of the insensitive high explosive (IHE) 1,3,5-triamino-2,4,6-trinitrobenzenes (TATBs) were compared to two legacy explosives currently used by the Department of Energy. Except for thermal analysis, small scale safety tests could not distinguish between the different synthetic routes. Morphologies of new TATBs were less faceted and more spherical. The particle size distribution of one new material was similar to legacy TATBs, but the other was very fine. Densities and submicron structure of the new TATBs were also significantly different from the legacy explosives. Pressed pellets of the new explosives were less dense. New FK-800 binder was used to prepare LX-17-like plastic bonded explosives (PBXs) from new and wet aminated TATB. Some mechanical, thermal and performance characterization of the new binder and LX-17-like PBXs was done. Significant differences were found. The reason for a number of these differences is not well understood.

  19. Particle--velocity gauge system for nanosecond sampling rate of shock and detonation waves

    A high-resolution, particle-velocity gauge system was developed to obtain a hydrodynamic streamline in the flow field associated with shock waves or detonation products. The system is composed of a passive current loop (stirrup probe) embedded in the host material, a magnetic field generator to establish a Lorentz force, and a computer-controlled, analog-to-digital transient recorder to monitor the gauge response. The operation principle is that the motion of one side of a rectangular loop in a magnetic field produces a current proportional to the velocity of that leg. System tests were conducted with 50-mm diam. by 50-mm long cylinders of 1,3,5-triamino--2,4,6-trinitrobenzene (TATB) explosive and explosive-driven polytetrafluoroethylene (PTFE). The velocity profiles obtained have a time resolution of a few nanoseconds with an amplitude uncertainty of approximately 2% based on a system error analysis. Detailed descriptions of the gauge system components are included

  20. Mechanisms of pressurization and insensitivity in TATB

    Henson, Bryan; Smilowitz, Laura

    2015-06-01

    We have studied thermal ignition and subsequent internal deflagration in explosive formulations based on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with the goal of understanding the underlying mechanisms which combine to either enable or preclude the deflagration to detonation transition (DDT). We measure spatially resolved temperature, density change using new dynamic x-ray radiography techniques, and pressure inferred from observations of case deformation and direct measurement during ignition and burning in samples of variable initial density. We compare these observations with previous measurements on formulations of the more sensitive explosive octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). TATB deflagration is characterized by a measured ignition temperate approximately half that of HMX and very low pressures and rates of deflagration compared to HMX. Very stable and slow laminar internal burning is observed at lower densities as well as cracking, deconsolidation and a transition to faster deflagration rates under some conditions. We examine mechanism of pressure generation in the context of the combustion chemistry of TATB and discuss possible explanations of the lower observed rates and pressures when compared to HMX.

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

    R.Mitchell, A; Hsu, P C; Coburn, M D; Schmidt, R D; Pagoria, P F; Lee, G S; Kwak, S W

    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 of 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.

  2. Nanosecond Time Resolved and Steady State Infrared Studies of Photoinduced Decomposition of TATB at Ambient and Elevated Pressures

    Glascoe, E A; Zaug, J M; Armstrong, M R; Crowhurst, J C; Grant, C D; Fried, L E

    2009-03-05

    The timescale and/or products of photo-induced decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were investigated at ambient pressure and compared with products formed at elevated pressure (i.e. 8 GPa). Ultrafast time-resolved infrared and steady state Fourier transform IR (FTIR) spectroscopies were used to probe TATB and its products after photoexcitation with a 5 ns pulse of 532 nm light. At ambient pressure, transient spectra of TATB indicate that the molecule has significantly decomposed within 60 ns; transient spectra also indicate that formation of CO{sub 2}, an observed decomposition product, is complete within 30-40 s. Proof of principle time resolved experiments at elevated pressures were performed and are discussed briefly. Comparison of steady-state FTIR spectra obtained at ambient and elevated pressure (ca. 8 GPa) indicate that the decomposition products vary with pressure. We find evidence for water as a decomposition product only at elevated pressure.

  3. A theoretical study of wave dispersion and thermal conduction for HMX/additive interfaces

    Long, Yao; Chen, Jun

    2014-04-01

    The wave dispersion rule for non-uniform material is useful for ultrasonic inspection and engine life prediction, and also is key in achieving an understanding of the energy dissipation and thermal conduction properties of solid material. On the basis of linear response theory and molecular dynamics, we derive a set of formulas for calculating the wave dispersion rate of interface systems, and study four kinds of interfaces inside plastic bonded explosives: HMX/{HMX, TATB, F2312, F2313}. (HMX: octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine; TATB: 1,3,5-triamino-2,4,6-trinitrobenzene; F2312, F2313: fluoropolymers). The wave dispersion rate is obtained over a wide frequency range from kHz to PHz. We find that at low frequency, the rate is proportional to the square of the frequency, and at high frequency, the rate couples with the molecular vibration modes at the interface. By using the results, the thermal conductivities of HMX/additive interfaces are derived, and a physical model is built for describing the total thermal conductivity of mixture explosives, including HMX multi-particle systems and {TATB, F2312, F2313}-coated HMX.

  4. A theoretical study of wave dispersion and thermal conduction for HMX/additive interfaces

    The wave dispersion rule for non-uniform material is useful for ultrasonic inspection and engine life prediction, and also is key in achieving an understanding of the energy dissipation and thermal conduction properties of solid material. On the basis of linear response theory and molecular dynamics, we derive a set of formulas for calculating the wave dispersion rate of interface systems, and study four kinds of interfaces inside plastic bonded explosives: HMX/{HMX, TATB, F2312, F2313}. (HMX: octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine; TATB: 1,3,5-triamino-2,4,6-trinitrobenzene; F2312, F2313: fluoropolymers). The wave dispersion rate is obtained over a wide frequency range from kHz to PHz. We find that at low frequency, the rate is proportional to the square of the frequency, and at high frequency, the rate couples with the molecular vibration modes at the interface. By using the results, the thermal conductivities of HMX/additive interfaces are derived, and a physical model is built for describing the total thermal conductivity of mixture explosives, including HMX multi-particle systems and {TATB, F2312, F2313}-coated HMX. (paper)

  5. Size Determination of Porosity Inclusions in an Organic Solid Material by (1)H NMR Diffusion and SEM-FIB Experiments: The TATB Case.

    Palmas, Pascal; Botzanowski, Thomas; Guerain, Mathieu; Forzy, Alexandre; Bruneton, Eric; Delrio, Guillaume

    2016-05-01

    An original approach has been presented to characterize the local geometry of pores containing protonated small molecule impurities in organic materials. It was here applied in TATB (1,3,5-triamino-2,4,6-trinitrobenzene) powder material to investigate the porosity able to enclose water molecules. The presence of such defects may have a significant impact on TATB-based compositions mechanical properties, efficiency, and shock sensitivity. Apparent self-diffusion coefficients measured on the low water signal residue were consistent with highly mobile species experiencing restricted diffusion in confined porosities. Applying the methodology commonly used for the characterization of porous systems, we could demonstrate for the first time that pores, with an average size in the 3-5 μm range, were already present in the native TATB powder before any formulation and that these pores were closed and filled with water/NH4Cl solutions. The presence of such macrocavities was further confirmed by analyzing the TATB 3D porous structure using the SEM-FIB dual-beam technique at the scale of particle fractions. Calculation of the pore volumes was performed to deduce pore size distributions assuming spherical cavities. A volume-weighted average size was calculated showing a satisfactory agreement with NMR results and a suitable complementarity of the two approaches. PMID:27054804

  6. Literature review of the lifetime of DOE materials: Aging of plastic bonded explosives and the explosives and polymers contained therein

    Burgess, C.E.; Woodyard, J.D. [West Texas A and M Univ., Canyon, TX (United States); Rainwater, K.A. [Texas Tech Univ., Lubbock, TX (United States); Lightfoot, J.M. [Pantex Plant, Amarillo, TX (United States); Richardson, B.R. [Engineered Carbons, Inc., Borger, TX (United States)

    1998-09-01

    There are concerns about the lifetime of the nation`s stockpile of high explosives (HEs) and their components. The DOE`s Core Surveillance and Enhanced Surveillance programs specifically target degradation of HE, binders, and plastic-bonded explosives (PBXs) for determination of component lifetimes and handling procedures. The principal goal of this project is to identify the decomposition mechanisms of HEs, plasticizers, and plastic polymer binders resulting from exposure to ionizing radiation, heat, and humidity. The primary HEs of concern are 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and 1,3,5,7-tetranitro-1,3,5,7-tetraazocyclooctane (HMX). Hexahydro-1,3,5-triazine (RDX) is closely related to these two compounds and is also included in the literature review. Both Kel-F 800 and Estane are polymers of interest. A stabilizer, Irganox 1010, and an energetic plasticizer that is a blend of acetaldehyde 2,2-dinitropropyl acetal, are also of interest, but the focus of this report will be on the explosives and polymers. This presents a literature review that provides background on the synthesis, degradation, and techniques to analyze TATB, HMX, RDX, Kel-F 800, Estane, and the PBXs of these compounds. As there are many factors that can influence degradation of materials, the degradation discussion will be divided into sections based on each factor and how it might affect the degradation mechanism. The factors reviewed that influence the degradation of these materials are exposure to heat, UV- and {gamma}-irradiation, and the chemistry of these compounds. The report presents a recently compiled accounting of the available literature. 80 refs., 7 figs.

  7. Modeling the thermal deformation of TATB-based explosives. Part 1: Thermal expansion of “neat-pressed” polycrystalline TATB

    Luscher, Darby J. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-05-08

    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 microstructural 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 context of

  8. INSENSITIVE HIGH-NITROGEN COMPOUNDS

    D. CHAVEZ; ET AL

    2001-03-01

    applications. Neither DAAF nor DAAzF can be initiated by laboratory impact drop tests, yet both have in some aspects better explosive performances than 1,3,5-triamino-2,4,6-trinitrobenzene TATB--the standard of insensitive high explosives. The thermal stability of DAAzF is equal to that of hexanitrostilbene (HNS), yet it too is a better explosive performer. The recently discovered tetrazol derivative, 3,6-bis-(1H-1,2,3,4-tetrazol-5-ylamino)-s-tetrazine (BTATz) was measured to have exceptional positive heats of formation and to be insensitive to explosive initiation. Because of its high burn rate with low sensitivity to pressure, this material is of great interest to the propellant community.