WorldWideScience

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

  1. New aminating reagents forthe synthesis of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB) and other insensitive energetic materials

    Energy Technology Data Exchange (ETDEWEB)

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

    1995-09-19

    We are investigating the amination of electrophilic aromatic systems through the use of Vicarious Nucleophilic Substitution (VNS) chemistry. This research has led to a new synthesis of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) and 1,3-diamino-2,4,6-trinitrobenzene (DATB) which uses 2,4,6-trinitroaniline (picramide) or 1,3,5-trinitrobenzene as starting materials. We also describe the development of a new class of VNS aminating reagents based on quarternary hydrazinium halides. 1,1,1-Trimethylhydrazinium iodide (TMHI), available from the methylation of the surplus propellant uns-dimethylhydrazine (UDMH), was used in a new synthesis of TATB. The advantages, scope and limitations of the VNS approach to the synthesis of TATB and other amino-substituted nitroarenes are discussed.

  2. 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.

    Science.gov (United States)

    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

  3. 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.

    Science.gov (United States)

    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.

  4. 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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  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

    Science.gov (United States)

    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.

  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.

    Science.gov (United States)

    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

  7. Development and validation of an isotope dilution ultra-high performance liquid chromatography tandem mass spectrometry method for the reliable quantification of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) and 14 other explosives and their degradation products in environmental water samples.

    Science.gov (United States)

    Schramm, Sébastien; Léonço, Daniel; Hubert, Cécile; Tabet, Jean-Claude; Bridoux, Maxime

    2015-10-01

    A comprehensive method for the determination and characterization of 15 common explosive compounds in water samples by ultra-high pressure liquid chromatography-atmospheric pressure chemical ionization-tandem mass spectrometry (APCI-MS/MS) is presented. The method allows the determination of 10 nitroaromatics, two nitroamines and three nitrate ester compounds. Among these, 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) was quantified and detected for the first time in our knowledge at trace levels (0.2 µg/L). Furthermore, the collision induced dissociation (CID) mass spectrum of TATB is discussed and a fragmentation mechanism is proposed. The signal for each explosive was normalized by isotopically-enriched congeners used as internal standards. The limits of detection (LOD) reached 20 ng/L, depending on the type of energetic molecule, which are adequate for water samples and the linearity was verified from 1.4 to 2 orders of magnitude. The sensitivity of the UHPLC-APCI-MS/MS approach allows direct injection of aqueous samples without preceding extraction for concentration. Besides, the method displays a good reliability with low signal suppression in various matrices such as spring water, mineral water, acidified water or ground water. The effectiveness of the method is demonstrated by the analysis of underground water samples containing traces of explosives from test fields in France. PMID:26078159

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

    Science.gov (United States)

    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.

  9. Pilot scale synthesis of TATB

    Energy Technology Data Exchange (ETDEWEB)

    Quinlin, W.T.; Estes, Z.L.; Evans, V.H.; Schaffer, C.L.

    1976-07-01

    The processes developed by Mason and Hanger for the pilot scale production of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) are described. 1,3,5-trichlorobenzene (TCB) was nitrated to form 1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB) and then aminated to TATB. The effects of several variables, the process procedures and the equipment are discussed.

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

    Science.gov (United States)

    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

  11. New Synthesis of TATB. Scaleup and Product Characterization

    International Nuclear Information System (INIS)

    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

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  15. Comparison of New and Legacy TATBs

    Energy Technology Data Exchange (ETDEWEB)

    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.

  16. Simulative Calculation of Mechanical Property, Binding Energy and Detonation Property of TATB/Fluorine-polymer PBX

    Institute of Scientific and Technical Information of China (English)

    MA, Xiu-Fang; XIAO, Ji-Jun; HUANG, Hui; JU, Xue-Hai; LI, Jin-Shan; XIAO, He-Ming

    2006-01-01

    Molecular dynamics (MD) method was used to simulate 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) coated with fluorine containing polymers. The mechanical properties and binding energies of PBXs were obtained. It was found that when the number of chain monomers of fluorine containing polymers was the same, the elasticity of TATB/F2314 was increased more greatly than others and the binding energy of TATB/F2311 was the largest among four PBXs. Detonation heat and velocity of such four PBXs were calculated according to theoretical and empirical formulas. The results show that the order of detonation heat is TATB>TATB/PVDF>TATB/F2311 >TATB/F2314>TATB/PCTFE while the order of detonation velocity is TATB/PVDF<TATB/F2311 <TATB/F2314<TATB/PCTFE<TATB.

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

    Science.gov (United States)

    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.

  18. Density Distributions in TATB Prepared by Various Methods

    Energy Technology Data Exchange (ETDEWEB)

    Hoffman, D M; Fontes, A T

    2008-05-13

    The density distribution of two legacy types of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) particles were compared with TATB synthesized by new routes and recrystallized in several different solvents using a density gradient technique. Legacy wet (WA) and dry aminated (DA) TATB crystalline aggregates gave average densities of 1.9157 and 1.9163 g/cc, respectively. Since the theoretical maximum density (TMD) for a perfect crystal is 1.937 g/cc, legacy TATB crystals averaged 99% of TMD or about 1% voids. TATB synthesized from phloroglucinol (P) had comparable particle size to legacy TATBs, but significantly lower density, 1.8340 g/cc. TATB synthesized from 3,5 dibromoanisole (BA) was very difficult to measure because it contained extremely fine particles, but had an average density of 1.8043 g/cc over a very broad range. Density distributions of TATB recrystallized from dimethylsulfoxide (DMSO), sulfolane, and an 80/20 mixture of DMSO with the ionic liquid 1-ethyl-3-methyl- imidazolium acetate (EMImOAc), with some exceptions, gave average densities comparable or better than the legacy TATBs.

  19. Mechanisms of pressurization and insensitivity in TATB

    Science.gov (United States)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  2. Synthesis, Characterization, Thermal Stability and Sensitivity Properties of New Energetic Polymers—PVTNP-g-GAPs Crosslinked Polymers

    Directory of Open Access Journals (Sweden)

    Bo Jin

    2016-01-01

    Full Text Available A series of energetic polymers, poly(vinyl 2,4,6-trinitrophenylacetal-g-polyglycidylazides (PVTNP-g-GAPs, were synthesized via cross-linking reactions of PVTNP with three different molecular weight GAPs using toluene diisocyanate as the cross-linking agent. The structures of these energetic polymers were characterized by ultraviolet visible spectra (UV–Vis, attenuated total reflectance-Fourier transform-infrared spectroscopy (ATR-FTIR, and nuclear magnetic resonance spectrometry (NMR. The glass-transition temperatures of these energetic polymers were measured with differential scanning calorimetry (DSC method, and the results showed that all the measured energetic polymers have two distinct glass-transition temperatures. The thermal decomposition behaviors of these energetic polymers were evaluated by differential thermal analysis (DTA, thermogravimetric analysis (TGA and thermogravimetric analysis tandem infrared spectrum (TGA-IR. The results indicated that all the measured energetic polymers have excellent resistance to thermal decomposition up to 200 °C, and the initial thermal decomposition was attributed to the breakdown of azide group. Moreover, the sensitivity properties of these energetic polymers were measured with the national military standard methods and their compatibilities with the main energetic components of 2,4,6-trinitrotoluene (TNT-based melt-cast explosive were evaluated by using the DTA method. The results indicate that these energetic polymers have feasible mechanical sensitivities and can be safely used with TNT, cyclotetramethylene tetranitramine (HMX, 1,1-diamino-2,2-dinitroethene (FOX-7, 3-nitro-1,2,4-triazol-5-one (NTO and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB.

  3. ReaxFF-lg: correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials.

    Science.gov (United States)

    Liu, Lianchi; Liu, Yi; Zybin, Sergey V; Sun, Huai; Goddard, William A

    2011-10-13

    The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP) are well-known not to account adequately for the London dispersion (van der Waals attraction) so important in molecular solids, leading to equilibrium volumes for molecular crystals ~10-15% too high. The ReaxFF reactive force field is based on fitting such DFT calculations and suffers from the same problem. In the paper we extend ReaxFF by adding a London dispersion term with a form such that it has low gradients (lg) at valence distances leaving the already optimized valence interactions intact but behaves as 1/R(6) for large distances. We derive here these lg corrections to ReaxFF based on the experimental crystal structure data for graphite, polyethylene (PE), carbon dioxide, and nitrogen and for energetic materials: hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX), pentaerythritol tetranitrate (PETN), 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), and nitromethane (NM). After this dispersion correction the average error of predicted equilibrium volumes decreases from 18.5 to 4.2% for the above systems. We find that the calculated crystal structures and equation of state with ReaxFF-lg are in good agreement with experimental results. In particular, we examined the phase transition between α-RDX and γ-RDX, finding that ReaxFF-lg leads to excellent agreement for both the pressure and volume of this transition occurring at ~4.8 GPa and ~2.18 g/cm(3) density from ReaxFF-lg vs 3.9 GPa and ~2.21 g/cm(3) from experiment. We expect ReaxFF-lg to improve the descriptions of the phase diagrams for other energetic materials.

  4. CL-20/TATB粘结炸药制备及其表征%Preparation and Characterization of CL-20/TATB Polymer Bonded Explosive

    Institute of Scientific and Technical Information of China (English)

    侯聪花; 于卫龙; 贾新磊; 王晶禹

    2016-01-01

    The insensitive high explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) was selected for coating and desensitization of hexanitrohexaazaisowurtzitane (CL-20), another high explosive, after surface modification. About 1wt% Estane as a binder and 5wt% TATB as a deterrent were adopted in the preparation process, to obtain CL-20 based PBX by water slurry method, and SEM, XRD, DSC and impact sensitivity test were conducted. The results showed that TATB can be coated on the surface of CL-20 effectively, and the form of CL-20 didn´t change during the whole preparing process. Compared with CL-20/Estane without TATB, the thermal explosion critical temperature is increased 0.08℃,and the activation energy is increased 7.09 kJ·mol-1, the impact sensitivity of coated sample is reduced significantly, the characteristic drop height (H50) is increased from 30.64cm to 44.57cm, increased 45.5%.%使用钝感炸药三氨基三硝基苯(TATB)对高能炸药六硝基六氮杂异伍兹烷(CL-20)进行包覆和降感处理,制备过程中以1%的Estane作为粘结剂,5%的TATB作为钝感剂,采用水悬浮法制备了CL-20基PBX,并对其进行SEM、XRD、DSC以及撞击感度性能测试。结果表明:TATB可以有效地包覆在CL-20表面,在包覆过程中CL-20晶型未发生改变;与未添加TATB的CL-20/Estane粘结炸药相比,热爆炸临界温度提升了0.08℃,活化能提高了7.09kJ·mol-1,并且其撞击感度明显降低,特征落高(H50)由30.64cm提升至44.57cm,提升了45.5%。

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

    Energy Technology Data Exchange (ETDEWEB)

    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

  6. INSENSITIVE HIGH-NITROGEN COMPOUNDS

    Energy Technology Data Exchange (ETDEWEB)

    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.