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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Computational Determination of the Refractive Index of TATB, LLM-105, β-HMX, & α-RDX

In this study, we use Materials Studio CASTEP, an ab initio quantum mechanical (QM) program employing density functional theory (DFT), to compute the refractive index (RI) of solid energetic materials, specifically, PETN (tetragonal phase), TATB, LLM-105, β-HMX, and α-RDX. The use of quantum mechanical DFT methods affords the investigation of the optical mate rial properties of a system without the need for any experimental input. The RI values of PETN and TATB have been experimentally determined previously and are compared here to the QM derived RI values as validation of the theoretical approach in determining material optical proper ties. To date, experimental measurements to determine the RI values for LLM-105 have yet to be determined. This fact obviates the need to determine LLM-105 RI values using quantum mechanical means.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cookoff experiments of a melt cast explosive (Comp-B3)

Validated models of melt cast explosives exposed to accidental fires are essential for safety analysis. In the current work, we provide several experiments that can be used to develop and validate cookoff models of melt cast explosives such as Comp-B3 composed of 60:40 wt% RDX:TNT. We present several vented and sealed experiments from 2.5 mg to 4.2 kg of Comp-B3 in several configurations. We measured pressure, spatial temperature, and ignition time. Some experiments included borescope images obtained during both vented and sealed decomposition. We observed the TNT melt, the suspension of RDX particles in the melt, bubble formation caused by RDX decomposition, and bubble-induced mixing of the suspension. The RDX suspension did not completely dissolve, even as temperatures approached ignition. Our results contrast with published measurements of RDX solubility in hot TNT that suggest RDX would be completely dissolved at these high temperatures. These different observations are attributed to sample purity. We did not observe significant movement of the two-phase mixture until decomposition gases formed bubbles. Bubble generation was inhibited in our sealed experiments and suppressed mixing.

42 ENGINEERING↗
DOE OSTI2022

Predicting Melt Curves of Energetic Materials Using Molecular Models

Here, in this work, the solid–liquid coexistence curves of classical fully flexible atomistic models of α-RDX and β-HMX were calculated using thermodynamically rigorous methodologies that identify where the free energy difference between the phases is zero. The free energy difference between each phase at a given state point was computed using the pseudosupercritical path (PSCP) method, and Gibbs–Helmholtz integration was used to evaluate the solid–liquid free energy difference as a function of temperature. This procedure was repeated for several pressures to determine points along the coexistence curve, which were then fit to the Simon–Glatzel functional form. While effective, this method is computationally expensive. An alternative approach is to compute the melting point at a single pressure via the PSCP method, and then use the Gibbs–Duhem integration technique to trace out the coexistence curve in a more computationally economical manner. Both approaches were used to determine the coexistence curve of α-RDX. The Gibbs–Duhem integration method was shown to generate a melt curve that is in good agreement with the PSCP-derived melt curve, while only costing ~10 % of the computational resources used for the PSCP method. For α-RDX, the predicted melting temperature increases significantly more for a given increase in pressure when compared to available experimental data.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Trace explosives sampling for security applications (TESSA) study: Evaluation of procedures and methodology for contact sampling efficiency

We report the detection of trace amounts of explosive materials is critical to the security at mass transit centers (e.g., airports and railway stations). In a typical screening process, a trap is used to probe a surface of interest to collect and transfer particulate residue to a detector for analysis. The collection of residues from the surface being probed is widely viewed as the limiting step in this process. A multi-institutional study was performed to establish a methodology for the evaluation of sampling media collection efficiencies. Dry deposited residues of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), C-4 (an RDX-based explosive), and pentaerythritol tetranitrate (PETN) were harvested from acrylonitrile butadiene styrene (ABS) plastic, ballistic nylon (NYL), and uncoated aluminum surfaces using muslin, Texwipe cotton, and stainless-steel mesh traps. Transfer and collection efficiencies of the sample media were calculated based on liquid chromatography-mass spectrometry analysis. Dry transfer efficiencies (DTE%) to all tested surfaces were greater than 75%, with transfer to ABS plastic being the lowest. Collection efficiency (CE%) varied significantly across the traps and the surfaces, yet some conclusions can be drawn; nylon had the lowest CE% for all cases (~10%), and the stainless steel mesh had the lowest CE% for the evaluated traps (~20%). Though the testing parameters have been standardized among the participants to establish a framework for an independent comparison of contact sampling media and surfaces, substantial variations in the DTE% and the CE% were observed, suggesting that other variables can affect contact sampling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Standoff trace explosives vapor detection at meter distances

Vapor detection is a noncontact sampling method, which is a less invasive means of explosives screening than physical swiping. Explosive vapor detection is a challenge due to the low levels of vapors available for detection. This study demonstrates that the parts-per-quadrillion sensitivity of atmospheric flow tube-mass spectrometry (AFT-MS) combined with a high-volume air sampler enables standoff detection of trace explosives vapor at distances of centimeters to meters. Standoff detection of explosives vapor was possible both upstream and downstream of the vapor source relative to room air currents. RDX vapor from a saturated source was detected at up to 2.5 m. Vapors from RDX residue and nitroglycerin residue were detected at distances up to 0.5 m. The sampling can be optimized by accounting for air movement in the room or environment, which could further extend standoff detection distances. In conclusion, using AFT-MS with a high-volume sampler could also be effective for standoff vapor detection of drugs and additional chemical threats and could be useful for security screening applications such as at mail facilities, border crossings, and security checkpoints.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Second‐ and Third‐Order Elastic Constants of Inert and Energetic Molecular Crystals From Density Functional Theory

Complete tensors of the second- and third-order elastic constants of the organic molecular crystals acetaminophen, pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), cyclotetramethylene tetranitramine (HMX), 1,1-diamino-2,2-dinitroethylene (FOX-7), hexanitrohexaazaisowurtzitane (CL-20), and erythritol tetranitrate (ETN) have been calculated using dispersion-corrected density functional theory. The sets of second- and third-order elastic constants are expected to provide a more accurate and reliable description of the behavior of these materials under nonhydrostatic loads than pressure- and volume-dependent second-order elastic constants. The tensors of second-order constants have been compared with experimental data and/or other calculations when possible, and with the exception of results for CL-20 from Brillouin scattering experiments, we find good agreement. The calculated third-order elastic constants of PETN are in very good agreement with the subset of third-order constants derived from experimental wave speed measurements. The elastic anisotropies of the crystals have been estimated using the universal elastic anisotropy index, which shows that the crystals fall into three groups with low anisotropy (PETN, RDX, and CL-20), moderate anisotropy (acetaminophen, HMX, and ETN), and high elastic anisotropy (FOX-7).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reducing ion diffusion at atmospheric pressure through intermingled positive and negative ions

Increasing ion molecule reaction times for ambient ionization techniques can increase sensitivity of detection. Longer reaction times result in an increase in analyte signal relative to the reactant ion signal, however with a subsequent decrease in the total ion intensity. This loss in the total number of ions reaching the detector limits the extent to which increased reaction time can improve detection in practical applications. In this study ion loss was measured using either electric fields or gas flow to control ion transit time. Ion transit times ranged from 40 ms to 8s, which resulted in ion densities ranging from 5 x 10 6 to 2 x 10 4 ions/cm 3 , respectively. These results provide insights into practical reaction time limitations or experimental boundaries when exploring sensitivity enhancements in ambient ionization. When exploring longer reaction times with an atmospheric flow tube coupled to a mass spectrometer (AFT-MS), an additional corona discharge ionization source of the same polarity was added in an attempt to increase total ion signal, but no improvement in signal was observed. This observation suggested that there was a maximum ion density being reached by the corona discharge that could not be increased by adding more of the same polarity ions. A hypothesis was that intermingling both polarities of ions would reduce ion loss and increase the measured ion signal. When two corona discharge sources—one each of positive and negative polarity—were used simultaneously in an AFT-MS, the total ion signal of either polarity measured by the MS was approximately double the current from a single corona discharge source. An increase in the negative ion signal was also observed when ~10 parts-per-trillion vapor levels of an explosive (RDX) were introduced. In this case both the nitrate reactant ions and the RDX signal more than doubled with the addition of a corona discharge source producing positive ions. When intermingling positive and negative ions, an increase in ion current was also observed when the AFT was coupled directly to a Faraday detector or to an ion mobility spectrometer. This was the first demonstration of interfacing the AFT to an IMS. The observations and developments from this work will help in creating more portable instruments with improved sensitivity for detection of chemicals.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

ANS MiNES 2023 Poster

The dynamic mechanical properties of four varieties of high purity graphite as well as the depth of penetration (DoP) of a small-scale shaped charge into these grades was experimentally determined. The grades chosen were PCEA, NBG-18, and NBG-25. These grades provide a wide range of physical properties: in density from 1.80 – 1.85 g/cc, in maximum particle size from 10s to 1000s of µm, and in porosity from 18% to 20%. The quasistatic and dynamic compressive strengths of each grade were determined and correlated to their physical properties. The split Hopkinson pressure bar experiments showed both the dynamic strength and dominant shear failure mechanisms. A small scale shaped charge was used to compare the resistance of graphite to hypervelocity jet impacts: the Teledyne RP-4. The RP-4 has a 1.01” outer diameter and 3.44 g of RDX with an RP-80 booster (86 mg PETN + 123 mg RDX). A select number of samples were analyzed using X-Ray Computed Tomography (XCT), allowing for the full characterization of the undisturbed wound channel. A selection of other samples were physically sectioned and wound channels mapped from the sections. In addition to DoP, the wound geometry was characterized in terms of total volume and diameter at different depths. The wound channel characteristics for each grade were correlated to the compressive strengths and physical properties. In several of the test samples, the wound channel diameter was smaller than the diameter of the shaped charge slug just behind where the slug had penetrated the sample. These results indicated that the wound geometry was dependent on the compressive hysteresis behavior of graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Updating Critical Temperature Calculations for Several Secondary High Explosives

In designing experiments where high explosives (HEs) are heated, it is important to have an understanding of where thermal runaway may occur. This determination is often done by using the Frank-Kamenetskii (FK) equation. For several highly-studied HEs, the parameters necessary for FK calculations are typically referenced from decades-old literature, and more recent experimental data have shown that these values require adjustment. For example, some of the legacy parameters dangerously overpredict the critical temperature by tens of degrees relative to more recent observed values. Herein, we first summarize historical results and highlight the importance of insulation effects when estimating critical temperatures for small samples, which is especially relevant to small-scale aging, compatibility, and characterization experiments. Here, we then present updated FK parameters for several common secondary CHNO HEs like RDX, HMX, PETN, and TATB, as well as the first reported values for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105). Our updated parameters produce critical-temperature curves that are consistent with both mm-scale differentical scanning calorimetry (DSC) measurements and cm-scale data from the Lawrence Livermore National Laboratory one-dimensional time-to-explosion (ODTX) experiment. In analyzing the critical temperature versus sample size curves derived from the transcendental FK equation, we discovered that these curves are remarkably well described by a simple power-law function with a universal power of 0.142 and a HE-specific scaling factor.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗