A5089557017- Energetic Materials and Combustion
- Chemical Reaction Mechanisms
- Thermal and Kinetic Analysis
- Rocket and propulsion systems research
- Chemical Reactions and Mechanisms
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Chemical Synthesis and Reactions
- Fullerene Chemistry and Applications
- Inorganic and Organometallic Chemistry
- Synthesis and Characterization of Heterocyclic Compounds
- Synthesis and Biological Evaluation
- Mass Spectrometry Techniques and Applications
- Luminescence and Fluorescent Materials
- High-pressure geophysics and materials
- Supramolecular Chemistry and Complexes
- Ionic liquids properties and applications
- Chemical Thermodynamics and Molecular Structure
- Analytical Chemistry and Chromatography
- Combustion and Detonation Processes
- Boron and Carbon Nanomaterials Research
- Advanced Chemical Physics Studies
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Synthesis and Catalytic Reactions
Lawrence Livermore National Laboratory
2012-2023
Argonne National Laboratory
2019
University of Chicago
2019
University of Nevada, Las Vegas
2019
Berkeley College
2014
Lawrence Livermore National Security
1996-2014
National Technical Information Service
2001
Office of Scientific and Technical Information
2001
United States Naval Research Laboratory
2001
University of New Orleans
1986-1987
A novel energetic cocrystal predicted to exhibit greater power and similar sensitivity that of the current military standard explosive 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX) is presented. The consists a 2:1 molar ratio 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), powerful too sensitive for use, HMX. detonation velocity 100 m/s higher than β-HMX, most pure form HMX, was calculated using Cheetah 6.0. In small-scale impact drop tests exhibits...
▪ Abstract Energetic materials are chemical compounds or mixtures that store significant quantities of energy. In this review, we explore recent approaches to property prediction and new material synthesis. We show how the successful design energetic with tailored properties is becoming a practical reality.
Abstract The continued interest in improving the safety of munitions towards unintentional insults has led to a significant amount research synthesis new insensitive energetic compounds. This paper discusses various approaches compounds, theoretical modeling and correlations structural properties that contribute reducing sensitivity how synthetic chemists integrate predictions into design
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCalixarenes. 16. Functionalized calixarenes: the direct substitution routeC. David Gutsche and Philip F. PagoriaCite this: J. Org. Chem. 1985, 50, 26, 5795–5802Publication Date (Print):December 1, 1985Publication History Published online1 May 2002Published inissue 1 December 1985https://pubs.acs.org/doi/10.1021/jo00350a071https://doi.org/10.1021/jo00350a071research-articleACS PublicationsRequest reuse permissionsArticle...
Abstract Transit through the carbon liquid phase has significant consequences for subsequent formation of solid nanocarbon detonation products. We report dynamic measurements condensation and solidification into nano-onions over ∽200 ns by analysis time-resolved, small-angle X-ray scattering data acquired during a hydrogen-free explosive, DNTF (3,4-bis(3-nitrofurazan-4-yl)furoxan). Further, thermochemical modeling predicts direct to graphite transition products ~200 post-detonation. Solid...
The most comprehensive approach to analyze and characterize energetic materials is suggested applied enable rational, rigorous design of novel targeted improvements existing achieve desired properties. We report synthesis, characterization the structure sensitivity, modeling thermal electronic stability energetic, heterocyclic compound, 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-2-oxide (BNFF). proposed novel, relatively simple synthesis BNFF in excellent yields allows for an...
Abstract A novel synthesis of the title compound was achieved by direct animation using Vicarious Nucleophilic Substitution (VNS) methodology. Reaction 1,1,1‐trimethylhydrazinium iodide with 3,5‐dinitropyrazole in DMSO produces 4‐amino‐3,5‐dinitro‐1 H ‐pyrazole as a 1:1 crystal solvate DMSO. Recrystallization from water yields monohydrated crystal. monohydrate butyl acetate pure form.
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXT1,1,1-Trimethylhydrazinium Iodide: A Novel, Highly Reactive Reagent for Aromatic Amination via Vicarious Nucleophilic Substitution of HydrogenPhilip F. Pagoria, Alexander R. Mitchell, and Robert D. SchmidtView Author Information Lawrence Livermore National Laboratory, Mail Stop L-282, P.O. Box 808, Livermore, California 94551 Cite this: J. Org. Chem. 1996, 61, 9, 2934–2935Publication Date (Web):May 3, 1996Publication History Received22...
A methodology to design novel energetic materials by means of a holistic approach that links synthesis, experimental characterization, quantum-chemical modeling, and statistical empirical evaluation is proposed. An analysis the revealed structure–property–function correlations in LLM compound series (oxadiazole-based heterocyclic energetics), BNFF, BNFF-1, LLM-172, LLM-191, LLM-192, led us predict, obtain, characterize new member family, LLM-200, which exhibits attractive characteristics...
Determining the unreacted equation of state 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and X-ray scattering strength. Here, we present first high-pressure single-crystal diffraction (SXD) study this material. Our SXD results reveal a previously unknown transition to monoclinic phase above 4 GPa. No abrupt change volume occurs but compressibility changes. Concomitant principles evolutionary structure prediction USPEX calculations...
Abstract The synthesis of ( E )‐1,2‐bis(4‐(1H‐tetrazol‐5‐yl)‐1,2,5‐oxadiazol‐3‐yl)diazene (AzTF) and its high nitrogen salts is described. Compounds were tested for sensitivity to impact, spark, friction heats formation determined through bomb calorimetry. calorimetry results coupled with density measurements by gas pychnometry used predict explosive output using the Cheetah thermochemical code. Of four compounds AzTF itself has most promise as an due TATB‐like performance thermal stability,...
Abstract A description of the various approaches to synthesis insensitive energetic compound, 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide (LLM‐105), developed at LLNL over past 20 years will be described.
Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C4H4N6O5 Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation (EOS) data up to a 6 GPa with no observed transition. Here we the results synchrotron-based X-ray diffraction also ambient temperature isobaric-isothermal atomistic molecular dynamics...
Abstract 3‐Amino‐5nitro‐1,2,4‐triazole(ANTA) was prepared and evaluated in terms of insensitivity performance. The material is very insensitive to impact moderately so thermal stimuli. Performance found be inferior 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB). best synthesis ANTA a three‐step route using commercially available 3,5‐diamino‐1,2,4‐triazole.
Ionic liquids have previously been shown to dissolve strong inter- and intramolecular hydrogen-bonded solids, including natural fibers. Much of this solubility is attributed the anions in ionic liquids, which can disrupt hydrogen bonding. We studied recrystallization 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a very solid, various liquid solvent systems. discovered that acetate-based were best solvents for dissolving TATB, while other anions, such as Cl−, HSO4− NO3− showed moderate...
The quantum-chemical computational methods are used to design a new highly energetic heterocyclic molecule DNBTT, 2,7-dinitro-4H,9H-bis([1,2,4]triazolo)[1,5-b:1′,5′-e][1,2,4,5]tetrazine. We analyze and predict the structure range of its properties. DNBTT has high energy content (i.e., performance) exhibits stability low sensitivity) due two triazole rings connected via central tetrazine ring. A relatively activation barrier needs be overcome trigger thermal decomposition indicating that...
We have proposed a holistic approach to design novel energetic materials by bridging synthesis, experimental characterization, computational modeling, and validation. Multiscale modeling that combines first-principles calculations, analytical theory, empirical statistical analysis served further advance the methodology. The established guiding principles led development of set new molecules, PHE-1, PHE-2, PHE-3, represent improved variations heterocyclic energetics are predicted be superior...
Synchrotron radiation is used to study the electronic structure of energetic material 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Element and site-specific density unoccupied states in TATB probed by x-ray-absorption spectroscopy at C, N, O K edges. In addition illuminating TATB, absorption data enable understanding microscopic changes occurring such compounds due various damage mechanisms. The are further supplemented from core-level valence-band photoelectron thin films TATB.
Materials with a high-degree of inter- and intra-molecular hydrogen bonding generally have limited solubility in conventional organic solvents. This presents problem for the dissolution, manipulation purification these materials. Using state-of-the-art density-functional-theory based quantum chemical solvation model we systematically evaluated solvents known hydrogen-bonded molecular crystal. This, coupled direct measurements, uncovered class ionic liquids involving fluoride anions that...
The title compound 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (ANFF-1) was synthesized by: (1) by reaction of 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (BNFF-1) with gaseous ammonia in toluene and (2) partial oxidation 3,4-bis(4-amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (BAFF-1) 35% H2O2 concentrated H2SO4.