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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

$Z$-Pinch Interferometry Analysis With the Fourier-Based TNT Code

Here, we present the analysis of interferometry diagnostics with the user-friendly Talbot Numerical Tool (TNT), a Fourier-based postprocessing code that enables real-time assessment of plasma systems. TNT performance was explored with visible and infrared interferometry in pulsed-power-driven Z -pinch configurations to expand its capabilities beyond Talbot X-ray interferometry in the high-intensity laser environment. TNT enabled accurate electron density characterization of magnetically driven plasma flows and shocks through phase-retrieval methods that did not require data modification or masking. TNT demonstrated enhanced resolution, detecting below 4 % fringe shift, which corresponds to 8.7 × 10 15 cm –2 within 28 μ m, approaching the laser probing system limit. TNT was tested against a well-known interferometry analysis software, delivering an average resolving power nearly ten times better (~28 μ m versus ~ 210 μ m) when resolving plasma ablation features. TNT demonstrated higher sensitivity when probing sharp electron density gradients in supersonic shocks. A maximum electron areal density of 4.1 × 10 17 cm –2 was measured in the shocked plasma region, and a minimum electron density detection of ~ 1.0 × 10 15 cm –2 was achieved. When probing colliding plasma flows, the calculations of the effective adiabatic index and the associated errors were improved from γ* = 2.6 ± 1.6 – 1.4 ± 0.2 with TNT postprocessing, contributing valuable data for the interpretation of radiative transport. Additional applications of TNT in the characterization of pulsed-power plasmas and beyond are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Modeling Framework to Predict Melting Dynamics at Microstructural Defects in TNT-HMX High Explosive Composites

Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation of hot spots that control their safety and initiation. Here, to study such processes at molecular scales, we developed all-atom force fields (FFs) for Octol, a prototypical HE formulation comprised of TNT (2,4,6-trinitrotoluene) and HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). We extended a FF for TNT and recasted it in a form that can be readily combined with a well-established FF for HMX. The resulting FF was extensively validated against experimental results and density functional theory calculations. We applied the new combined TNT-HMX FF to predict and rank surface and interface energies, which indicate that there is an energetic driver for coarsening of microstructural grains in TNT-HMX composites. Finally, we assess the impact of several microstructural environments on the dynamic melting of TNT crystal under ultrafast thermal loading. We find that both free surfaces and planar material interfaces are effective nucleation points for TNT melting. However, MD simulations show that TNT crystal is prone to superheating by at least 50 K on subnanosecond time scales and that the degree of superheating is inversely correlated with surface and interface energy. The modeling framework presented here will enable future studies on hot spot formation processes in accident scenarios that are governed by strong coupling between microstructural interfaces, material mechanics, momentum and energy transport, phase transitions, and chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Characterization and response of three TNT equivalent materials in subsurface explosions

Energetic compositions utilized for inducing seismic responses are often referred to in terms of their TNT equivalent, a metric which is often misused because observations of interest are not often understood with respect to explosive characteristics. Here, in this investigation, we characterize three energetic compositions used to elicit seismic responses in a highly instrumented testbed to further our understanding of subsurface TNT equivalence. Three different energetic sources are prepared and studied for their fidelity to thermochemically predicted detonation behavior. We present effects of subsurface detonation on subsurface rock and seismic emission as a function of energetic source material within the testbed. Field experiments were conducted using a single thermochemical yield of 5 kg using diverse sources consisting of nitromethane, ammonal, and PBXN‐5 (an HMX based plastic bonded explosive) mixtures at the Energetic Materials Research and Testing Center in Socorro, New Mexico. Relative performance of energy density‐related detonation parameters, such as detonation velocity and pressure, affect the observed response in the subsurface. Most notable, equal thermochemical yields described in terms of TNT equivalence do not correlate to equal thermochemical effects in the subsurface.

Blue Canyon Dome↗
DOE OSTI2021

Insight into the chemistry of TNT during shock compression through ultrafast absorption spectroscopies

Thin films of trinitrotoluene (TNT) were shock compressed using the ultrafast laser shock apparatus at Los Alamos National Laboratory. Visible (VIS) and mid-infrared (MIR) transient absorption spectroscopies were simultaneously performed to probe for electronic and vibrational changes during shock compression of TNT. Additionally, three shock pressures (16 GPa, 33 GPa, and 45 GPa) were selected to observe no reaction, incipient reaction, and strongly developed reactions for TNT within the experimental time scale of <250 ps. Negligible absorption changes in MIR or VIS absorptions were observed at 16 GPa. At 33 GPa, MIR absorptions in the 3000 cm -1 –4000 cm -1 range were observed to increase during the shock and continue to increase during the rarefaction, in contrast to the VIS absorption measurements, which increased during the shock and almost fully recovered during rarefaction. At 45 GPa, both VIS and MIR absorptions were strong and irreversible. The intense and spectrally broad MIR absorptions were attributed to short lived intermediates with strong, spectrally broad absorptions that dominate the spectral response. The MIR and VIS absorption changes observed at 33 GPa and 45 GPa were credited to shock induced chemistry, most likely including the formation of a very broad hydrogenic stretch feature. The results from these experiments are consistent with the chemical mechanisms that include O–H or N–H formation such as CH 3 oxidation or C–N homolysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Segmentation of RDX and TNT in X‐Ray Computed Tomography Reconstructions of Melt‐Cast Explosives

ABSTRACT Three‐dimensional mesoscale characterization of heterogeneous melt‐cast high explosives is challenging because of the difficulty differentiating binder from explosive crystals: two functionally different materials which are typically similar in density by design. Here, we report an algorithm which can differentiate hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX) from 2,4,6‐trinitrotoluene (TNT) in x‐ray computed tomography (CT) volumes with tens of microns resolution. This method allows us to quantify RDX/TNT content, porosity, and RDX domain size. We calibrated the segmentation algorithm using simulated x‐ray CT volumes containing object models of RDX crystals within a TNT matrix. We then segmented and analyzed CT data for Composition B (Comp B), a 60/40 RDX/TNT mixture, and Cyclotol, a 75/25 RDX/TNT mixture. We examined melt‐cast samples fabricated with 100% theoretical maximum density (TMD) and 85% TMD. For the 100% TMD Comp B and Cyclotol samples, the RDX content values calculated by segmentation were 3% and 9% lower, respectively, than the values measured by high‐performance liquid chromatography on material from the same synthesis lots. This result is consistent with the expected underreporting of RDX content resulting from x‐ray CT resolution limits on RDX particles with diameters smaller than 25 µm. The 85% TMD samples were less accurately segmented with our algorithm due to the confounding presence of voids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)

Hydrolysis is a common transformation reaction that can affect the environmental fate of many organic compounds. In this study, three proposed mechanisms of alkaline hydrolysis of 2,4,6-trinitrotoluene (TNT) and 2,4-dinitroaniline (DNAN) were investigated with plane-wave density functional theory (DFT) combined with ab initio and classical molecular dynamics (AIMD/MM) free energy simulations, Gaussian basis set DFT calculations, and correlated molecular orbital theory calculations. Most of the computations in this study were carried out using the Arrows web based tools. For each mechanism: Meisenheimer complex formation, nucleophilic aromatic substitution, and proton abstraction reaction energies and activation barriers were calculated for the reaction at each relevant site. For TNT, it was found that the most kinetically favorable first hydrolysis steps involve Meisenheimer complex formation by attachment of OH$^{-}$ at the C1 and C3 arene carbons and proton abstraction from the methyl group. The nucleophilic aromatic substitution reactions at the C2 and C4 arene carbons were found to be thermodynamically favorable. However, the calculated activation barriers were slightly lower than previous studies, but still found to be $\Delta$G$^{\ddagger} \approx 18$ kcal/mol using PBEo AIMD/MM free energy simulations, suggesting the reactions are not kinetically significant. For DNAN, the barriers of nucleophilic aromatic substitution were even greater ($\Delta$G$^{\ddagger} > 29$ kcal/mol PBEo AIMD/MM). Further, the most favorable hydrolysis reaction for DNAN was found to be a two-step process in which the hydroxyl first attacks the C1 carbon to form a Meisenheimer complex at the C1 arene carbon C1-(OCH$_3$)OH$^{-}$, subsequently, the methoxy anion (-OCH$_3$) at the C1 arene carbon dissociates and the proton shuttles from the C1-OH to the dissociated methoxy group, resulting in methanol and an aryloxy anion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Kiwi-TNT Simulation Model [Slides]

The Kiwi-TNT Test (Toonerville Trolley) was performed on January 12, 1965. LANL has the objective: "LANL will develop a defensible methodology for establishing the maximum number of fissions for postulated inadvertent criticality events. The methodology may include several methods, such as hand calculations, sophisticated modeling, and the use of historical data.” The historic test, Kiwi TNT, posed a starting point for predictive simulations to determine the number of fissions and excursion understanding. This presentation gives results of that effort.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

TNT cloning system

Disclosed herein are vectors and components for a nucleic acid cloning system, and methods of use of the vectors and components in cloning nucleic acid fragments of interest. The cloning system includes two families of destination vectors which can be used in alternating form to systematically combine nucleic acid fragments of interest.

Tuskan, Gerald A.↗
DOE OSTI2023

TNT cloning system

Disclosed herein are vectors and components for a nucleic acid cloning system, and methods of use of the vectors and components in cloning nucleic acid fragments of interest. The cloning system includes two families of destination vectors which can be used in alternating form to systematically combine nucleic acid fragments of interest.

Tuskan, Gerald A.↗
DOE OSTI2022

Methodology for Determining Impulse and Quasi-Static Pressure Loading for Design of 6-ft Inner Diameter Confinement Vessel

A brief study of the TNT-equivalence of PBX-9501 is presented herein utilizing a new basis via application of one-dimensional spherical (1DS) hydrocode models in a 6-ft ID confinement vessel geometry with no internal furniture. Specifically, TNT-equivalence herein is based upon two separate features: (1) matching the peak reflected specific impulse of PBX-9501 to TNT under detonation process, and (2) matching quasi-static peak gas pressure of PBX-9501 to TNT at steady-state.

42 ENGINEERING↗
DOE OSTI2022

V31 Test Report

The V31 containment vessel was procured by the US Army Recovered Chemical Material Directorate (RCMD) as a third - generation EDS containment vessel. It is the fifth EDS vessel to be fabricated under Code Case 2564 of the 2019 ASME Boiler and Pressure Vessel Code, which provides rules for the design of impulsively loaded vessels. The explosive rating for the vessel, based on the code case, is twenty-four (24) pounds TNT - equivalent for up to 1092 detonations. This report documents the results of explosive tests that were performed on the vessel at Sandia National Laboratories in Albuquerque, New Mexico to qualify the vessel for field operations use. There were three design basis configurations for qualification testing. Qualification test (1) consisted of a simulated M55 rocket motor and warhead assembly of 24lbs of Composition C-4 (30 lb TNT equivalent). This test was considered the maximum load case, based on modeling and simulation methods performed by Sandia prior to the vessel design phase. Qualification test (2) consisted of a regular, right circular cylinder, unitary charge, located central to the vessel interior of 19.2 lb of Composition C-4 (24 lb TNT equivalent). Qualification test (3) consisted of a 12-pack of regular, right circular cylinders of 2 lb each, distributed evenly inside the vessel (totaling 19.2 lb of C-4, or 24 lb TNT equivalent). All vessel acceptance criteria were met.

42 ENGINEERING↗
DOE OSTI2023

V31 Test Report

The V31 containment vessel was procured by the US Army Recovered Chemical Materiel Directorate (RCMD) as a third-generation EDS containment vessel. It is the fifth EDS vessel to be fabricated under Code Case 2564 of the 2019 ASME Boiler and Pressure Vessel Code, which provides rules for the design of impulsively loaded vessels. The explosive rating for the vessel, based on the code case, is twenty-four (24) pounds TNT-equivalent for up to 1092 detonations. This report documents the results of explosive tests that were performed on the vessel at Sandia National Laboratories in Albuquerque, New Mexico to qualify the vessel for field operations use. There were three design basis configurations for qualification testing. Qualification test (1) consisted of a simulated M55 rocket motor and warhead assembly of 24lbs of Composition C-4 (30 lb TNT equivalent). This test was considered the maximum load case, based on modeling and simulation methods performed by Sandia prior to the vessel design phase. Qualification test (2) consisted of a regular, right circular cylinder, unitary charge, located central to the vessel interior of 19.2 lb of Composition C-4 (24 lb TNT equivalent). Qualification test (3) consisted of a 12-pack of regular, right circular cylinders of 2 lb each, distributed evenly inside the vessel (totaling 19.2 lb of C-4, or 24 lb TNT equivalent). All vessel acceptance criteria were met .

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Recruiting Perovskites to Degrade Toxic Trinitrotoluene

Everybody knows TNT, the most widely used explosive material and a universal measure of the destructiveness of explosions. A long history of use and extensive manufacture of toxic TNT leads to the accumulation of these materials in soil and groundwater, which is a significant concern for environmental safety and sustainability. Reliable and cost-efficient technologies for removing or detoxifying TNT from the environment are lacking. Despite the extreme urgency, this remains an outstanding challenge that often goes unnoticed. We report here that highly controlled energy release from explosive molecules can be accomplished rather easily by preparing TNT–perovskite mixtures with a tailored perovskite surface morphology at ambient conditions. These results offer new insight into understanding the sensitivity of high explosives to detonation initiation and enable many novel applications, such as new concepts in harvesting and converting chemical energy, the design of new, improved energetics with tunable characteristics, the development of powerful fuels and miniaturized detonators, and new ways for eliminating toxins from land and water.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Data Release Report for the Source Physics Experiment Phase II: Dry Alluvium Geology Experiments (DAG-1 through DAG-4), Nevada National Security Site

The Dry Alluvium Geology (DAG) project was Phase II of the Source Physics Experiment and consisted of a series of four chemical explosive tests conducted in the same source hole on the Nevada National Security Site. This hole is located at 37.1146°N and -116.0693°W, with a surface elevation of 1,285.2 meters (m) (4,216.5 feet [ft]) above sea level. The first test (DAG-1) was conducted on July 20, 2018, at 16:51:52.67838 Coordinated Universal Time (UTC). The explosive source for DAG-1 was nitromethane initiated by a small plastic-bonded explosive (PBX) charge, detonated at the depth of 385.0 m (1,263.2 ft) below ground surface. DAG-1 had a trinitrotoluene (TNT) equivalent yield of 0.908 metric tons (2,002 pounds [lbs]). DAG-2 was conducted on December 19, 2018, at 18:45:56.92115 UTC. This test was the largest in the series, with a TNT equivalent yield of 50.997 metric tons (112,429 lbs). The explosive source for DAG-2 was nitromethane initiated by a small PBX charge, detonated at the depth of 299.8 m (983.6 ft) below ground surface. DAG-3 was conducted on April 27, 2019, at 15:49:01.84183 UTC. The explosive source for this test was nitromethane initiated by a small PBX charge, detonated at the depth of 149.9 m (492.0 ft) below ground surface. DAG-3 had a TNT equivalent yield of 0.908 metric tons (2,002 lbs). The final DAG test (DAG-4) was conducted on June 22, 2019, at 21:06:19.87632 UTC. The explosive source for DAG-4 was nitromethane initiated by a small PBX charge, detonated at the depth of 51.6 m (169.3 ft) below ground surface. DAG-4 had a TNT equivalent yield of 10.357 metric tons (22,833 lbs). The four tests were recorded by an extensive set of instrumentation that included sensors both at near-field (less than 200 m) and far-field (200 m or greater) distances. The near-field instruments consisted of three-component (3C) accelerometers installed at various depths ranging from 51.6 to 385 m (169.3 to 1,263.1 ft) below ground surface in boreholes positioned around the source hole, and arrays of single-component and 3C accelerometers on the surface. The far-field network comprised a variety of seismic and acoustic sensors, including short-period geophones, broadband seismometers, and 3C accelerometers at distances of 200 m to 400 kilometers. In addition, the DAG-2, DAG-3, and DAG-4 explosions were recorded by a temporary array of 496 geophones arranged in a densely spaced grid pattern known as “Large N.” This report coincides with the release of these data for analysts and organizations that are not participants in this program. This report describes the four DAG tests and the various types of near-field, far-field, and other data that are available. Assembled data sets are accessible through: Incorporated Research Institutions for Seismology, Data Management Center 1408 NE 45th Street, Suite 201, Seattle, Washington 98105 USA. www.iris.washington.edu

58 GEOSCIENCES↗