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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Improved performance comparisons of radioxenon systems for low level releases in nuclear explosion monitoring

The Comprehensive Nuclear-Test-Ban Treaty bans all nuclear tests and mandates development of verification measures to detect treaty violations. One verification measure is detection of radioactive xenon isotopes produced in the fission of actinides. The International Monitoring System (IMS) currently deploys automated radioxenon systems that can detect four radioxenon isotopes. Radioxenon systems with lower detection limits are currently in development. Historically, the sensitivity of radioxenon systems was measured by the minimum detectable concentration for each isotope. In this paper we analyze the response of radioxenon systems using rigorous metrics in conjunction with hypothetical representative releases indicative of an underground nuclear explosion instead of using only minimum detectable concentrations. Our analyses incorporate the impact of potential spectral interferences on detection limits and the importance of measuring isotopic ratios of the relevant radioxenon isotopes in order to improve discrimination from background sources particularly for low-level releases. To provide a sufficient data set for analysis, hypothetical representative releases are simulated every day from the same location for an entire year. The performance of three types of samplers are evaluated assuming they are located at 15 IMS radionuclide stations in the region of the release point. The performance of two IMS-deployed samplers and a next-generation system is compared with proposed metrics for detection and discrimination using representative releases from the nuclear test site used by the Democratic People’s Republic of Korea.

Haas, Derek A.↗
DOE OSTI2021

Measurements of Argon-39 from locations near historic underground nuclear explosions

Measurement of radioactive gas seepage from an underground nuclear explosion is one of the primary methods to confirm whether an event was nuclear in nature. Radioactive noble gas indicators that are commonly targeted by such measurements (e.g. 133Xe, 37Ar) have half-lives of 35 days or less. Argon-39, an activation product similar to 37Ar, is produced by the interaction between neutrons and potassium in the surrounding geology and has a half-life of 269 years. Measurements taken at three sites near three historic underground nuclear test locations at the Nevada National Security Site have all shown highly elevated levels of 39Ar in subsurface air decades after the test events. Elevated levels of 39Ar (30-50 times background) were also detected in atmospheric air collected roughly 30 cm above ground level near two of these sites, and outside the entrance of the one tunnel site. These measurements demonstrate that 39Ar has the potential to be a long-term signature of an underground nuclear event which can be reliably detected at the surface or in the shallow subsurface. This radionuclide detection of an underground nuclear event decades after the event takes place is in contrast to the commonly held assumption that detecting underground nuclear events via radionuclides at the surface needs to be done in a matter of months. Depending upon what further studies show about the robustness of this signature in a variety of geological settings, it may in fact be easy to detect underground nuclear events at the surface for a very long time post-detonation.

Johnson, Christine M.↗
DOE OSTI2018

Prediction of shock initiation thresholds and ignition probability of polymer-bonded explosives using mesoscale simulations

The design of new materials requires establishment of macroscopic measures of material performance as functions of microstructure. Traditionally, this process has been an empirical endeavor. In this paper, an approach to computationally predict the probabilistic ignition thresholds of polymer-bonded explosives (PBXs) using mesoscale simulations is developed. The simulations explicitly account for microstructure, constituent properties, and interfacial responses and capture processes responsible for the development of hotspots and damage. The specific mechanisms tracked include viscoelasticity, viscoplasticity, fracture, post-fracture contact, frictional heating, and heat conduction. The probabilistic analysis uses sets of statistically similar microstructure samples to directly mimic relevant experiments for quantification of statistical variations of material behavior due to inherent material heterogeneities. The particular thresholds and ignition probabilities predicted are expressed in James type and Walker–Wasley type relations, leading to the establishment of explicit analytical expressions for the ignition probability as function of loading. Specifically, the ignition thresholds corresponding to any given level of ignition probability and ignition probability maps are predicted for PBX 9404 for the loading regime of U p = 200–1200 m/s where U p is the particle speed. The predicted results are in good agreement with available experimental measurements. A parametric study also shows that binder properties can significantly affect the macroscopic ignition behavior of PBXs. Finally, the capability to computationally predict the macroscopic engineering material response relations out of material microstructures and basic constituent and interfacial properties lends itself to the design of new materials as well as the analysis of existing materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The behavior of antioxidant irganox 1010 during the thermal degradation of a plastic bonded explosive

The effect of water concentration on the aging behavior of blend components in plastic bonded explosive (PBX) 9501 is investigated when samples were aged up to 24 months under various conditions. Additionally, the blend components studied here are: poly(urethane ester) (Estane®5703) (Estane), nitroplasticizer (NP), and antioxidant Irganox 1010 (Irg1010). The experimental results reveal that NP is prone to thermally degrading and producing H 2 O, NO x , and HNO x species, which are the predominant species to consume Irg1010 during PBX 9501 aging under inert environment. As Irg1010 is completely consumed, Estane degrades through oxidation and NP addition, in addition to well anticipated hydrolysis. The competition among hydrolysis, oxidation, and NP addition results in non-monotonical changes in the molecular weight of Estane over the aging process.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Elemental source attribution signatures for calcium ammonium nitrate (CAN) fertilizers used in homemade explosives

Calcium ammonium nitrate (CAN) is a widely available fertilizer composed of ammonium nitrate mixed with some form of calcium carbonate such as limestone or dolomite. CAN is also frequently used to make homemade explosives. The potential of using elemental profiling and chemometrics to match both pristine and reprocessed CAN fertilizers to their factories for use in future forensic investigations was examined. Inductively coupled plasma-mass spectrometry (ICP-MS) analysis was performed on 64 elements in 125 samples from 11 CAN stocks from 6 different CAN factories. Fisher ratio, degree-of-class-separation, and partial least squares discriminant analysis (PLSDA) were used to develop a model using the concentrations of Na, V, Mn, Cu, Ga, Sr, Ba and U to classify a validation set of CAN samples into 5 factory groups; one group was two factories from the same fertilizer company. In terms of the pristine CAN samples, i.e., unadulterated prills, 64% of the test samples were matched to their correct factory group with zero false positives. The same PLSDA model was used to correctly match 100% of the CAN samples that were reprocessed by crushing and mixing the CAN with powdered sugar. In the case of crushed CAN samples mixed with aluminum powder, correct matches were made for zero to 100% of the samples depending on the factory the CAN originated. Remarkably, for one factory, 100% of the ammonium nitrate samples that were extracted from CAN using tap or bottled water were matched to the correct CAN factory group. Lastly, the water-insoluble (calcium carbonate) portions of CAN provided a greater degree of discrimination between factories than the water-soluble portions of CAN. In summary, this work illustrates that sourcing unadulterated CAN fertilizer can potentially be done with high frequency and high confidence using elemental profiling and chemometrics while the sourcing of reprocessed CAN is dependent on how much an adulterant alters the recovered elemental profile of CAN.

chemical forensics↗
DOE OSTI2019

Chemical, Biological, Radiological, Nuclear, and Explosive (CBRNE) Science and the CBRNE Science Medical Operations Science Support Expert (CMOSSE)

We report a national need is to prepare for and respond to accidental or intentional disasters categorized as chemical, biological, radiological, nuclear, or explosive (CBRNE). These incidents require specific subject-matter expertise, yet have commonalities. We identify 7 core elements comprising CBRNE science that require integration for effective preparedness planning and public health and medical response and recovery. These core elements are (1) basic and clinical sciences, (2) modeling and systems management, (3) planning, (4) response and incident management, (5) recovery and resilience, (6) lessons learned, and (7) continuous improvement. A key feature is the ability of relevant subject matter experts to integrate information into response operations. We propose the CBRNE medical operations science support expert as a professional who (1) understands that CBRNE incidents require an integrated systems approach, (2) understands the key functions and contributions of CBRNE science practitioners, (3) helps direct strategic and tactical CBRNE planning and responses through first-hand experience, and (4) provides advice to senior decision-makers managing response activities. Recognition of both CBRNE science as a distinct competency and the establishment of the CBRNE medical operations science support expert informs the public of the enormous progress made, broadcasts opportunities for new talent, and enhances the sophistication and analytic expertise of senior managers planning for and responding to CBRNE incidents.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2017

Tracking Radionuclide Fractionation in the First Atomic Explosion Using Stable Elements

Compositional analysis of postdetonation fallout is a tool for forensic identification of nuclear devices. However, the relationship between device composition and fallout composition is difficult to interpret because of the complex combination of physical mixing, nuclear reactions, and chemical fractionations that occur in the chaotic nuclear fireball. By using a combination of in situ microanalytical techniques (electron microprobe analysis and secondary ion mass spectrometry), we show that some heavy stable elements (Rb, Sr, Zr, Ba, Cs, Ba, La, Ce, Nd, Sm, Dy, Lu, U, Th) in glassy fallout from the first nuclear test, Trinity, are reliable chemical proxies for radionuclides generated during the explosion. Stable-element proxies show that radionuclides from the Trinity device were chemically, but not isotopically, fractionated by condensation. Moreover, stable-element proxies delineate chemical fractionation trends that can be used to connect present-day fallout composition to past fireball composition. Stable-element proxies therefore offer a novel approach for elucidating the phenomenology of the nuclear fireball as it relates to the formation of debris and the fixation of device materials within debris.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory

Atom equivalent energies have been derived from which the gas-phase heat of formation of explosive molecules can be estimated from fast, semiempirical density functional tight binding total energy calculations. The root-mean-square deviation and maximum deviation of the heats of formation from the experimental values for the set of 45 energetic molecules compiled by Byrd and Rice [ J. Phys. Chem. A, 2006, 110, 1005–1013] are 10.4 and 25.5 kcal/mol, respectively, using 4 atom equivalent energies and 7.4 and 15.0 kcal/mol, respectively, using 7 atom equivalent energies. These errors are around a factor of 2–3 larger than those obtained from density functional theory calculations but are smaller than those obtained from other semiempirical electronic structure methods. Heats of formation calculated with density functional tight binding theory using the 4 and 7 atom equivalent energies, the Byrd and Rice scheme, and the atom pair contribution method for a new set of 531 energetic molecules that contain only carbon, hydrogen, nitrogen, and oxygen are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a relatively new and promising insensitive high-explosive (IHE) material that remains only partially characterized. IHEs are of interest for a range of applications and from a fundamental science standpoint, as the root causes behind insensitivity are poorly understood. In this work, we adopt a multitheory approach based on reactive molecular dynamic simulations performed with density functional theory, density functional tight-binding, and reactive force fields to characterize the reaction pathways, product speciation, reaction kinetics, and detonation performance of LLM-105. We compare and contrast these predictions to 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a prototypical IHE, and 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX), a more sensitive and higher performance material. The combination of different predictive models allows access to processes operative on progressively longer timescales while providing benchmarks for assessing uncertainties in the predictions. We find that the early reaction pathways of LLM-105 decomposition are extremely similar to TATB; they involve intra- and intermolecular hydrogen transfer. Additionally, the detonation performance of LLM-105 falls between that of TATB and HMX. We find agreement between predictive models for first-step reaction pathways but significant differences in final product formations. Predictions of detonation performance result in a wide range of values, and one-step kinetic parameters show the similar reaction rates at high temperatures for three out of four models considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Scale Invariance of Hot Spot Formation in TATB High Explosives

Shock-induced detonation of insensitive high explosives based on 1,3,5-triamino-2,4,6-trinitrobenzene starts with formation of hot spots at microstructural defects but has eluded atomistic modeling treatment at micron length scales. To this end, we performed multimicron scale all-atom molecular dynamics (MD) simulations of hot spots that form during the collapse of cylindrical pores with diameters between 10 and 300 nm. Our MD simulations show that hot spots formed at pores larger than 20 nm exhibit temperature fields with scale-invariant features for sizes up to at least 300 nm. Through a continuum-based grain-scale modeling framework, we span and extend beyond the size scales currently accessible to MD and find that hot spot scale invariance is a general feature that arises when the mechanical strength is insensitive to strain rate. Finally, our results demonstrate the applicability of all-atom MD to simulate the complicated dynamical evolution of micron-sized systems and bolster confidence in insights from MD simulations of materials that exhibit strength with negligible rate dependence over the relevant intervals.

36 MATERIALS SCIENCE↗
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 OSTI2020

Differentiating and Quantifying Gas-Phase Conformational Isomers Using Coulomb Explosion Imaging

Conformational isomerism plays a crucial role in defining the physical and chemical properties and biological activity of molecules ranging from simple organic compounds to complex biopolymers. However, it is often a significant challenge to differentiate and separate these isomers experimentally as they can easily interconvert due to their low rotational energy barrier. Here, we use the momentum correlation of fragment ions produced after inner-shell photoionization to distinguish conformational isomers of 1,2-dibromoethane (C 2 H 4 Br 2 ). We demonstrate that the three-body breakup channel, C 2 H 4 + + Br + + Br + , contains signatures of both sequential and concerted breakup, which are decoupled to distinguish the geometries of two conformational isomers and to quantify their relative abundance. The sensitivity of our method to quantify these yields is established by measuring the relative abundance change with sample temperature, which agrees well with calculations. Finally, our study paves the way for using Coulomb explosion imaging to track subtle molecular structural changes.

Photoionization↗
DOE OSTI2018

Bis(1,2,4-oxadiazole)bis(methylene) Dinitrate: A High-Energy Melt-Castable Explosive and Energetic Propellant Plasticizing Ingredient

Here, we discuss the synthesis of bis(1,2,4-oxadiazole)bis(methylene) dinitrate, determination of its crystal structure by X-ray diffractometry, calculations of its explosive performance, and sensitivity measurements. Steps taken to optimize the synthesis process and to improve yields of the dinitrate are also discussed. Bis(1,2,4-oxadiazole)bis(methylene) dinitrate has a calculated detonation pressure 50% higher than that of TNT. The dinitrate compound exhibits a relatively high decomposition temperature that is rarely observed for nitrate-based compounds. The dinitrate was found to have lower sensitivities to impact and friction compared with RDX. Finally, it is believed that intramolecular hydrogen bonding observed in the crystal lattice assists in the relatively high thermal stability and relatively low sensitivity of the material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Investigating Vegetation Responses to Underground Nuclear Explosions Through Integrated Analyses

Vegetation has the potential to respond to underground nuclear explosions, yet these links have not been fully explored. Given the lack of previously described signatures, the changes in vegetation are possibly subtle. The integration of multiple different data streams is potentially a useful approach to improve signal detection. Here, we investigate whether semi-arid vegetation growth patterns responded to eight legacy underground nuclear tests at the Nevada National Security Site in southern Nevada, USA. We tested for spatial and temporal changes in vegetation cover, tree growth patterns, and tree leaf spectral properties using ground-based measurements, including those from tree-rings and hyperspectral surface vegetation reflectance, as well as space-based measurements of Normalized Difference Vegetation Index (NDVI) from Landsat. Multiple data streams suggest a localized (<1.2 km) spatial pattern whereby tree growth is enhanced closer to the source of the underground test relative to sites further away. We also observed a more regional (>1.2–9 km) pattern whereby tree growth is suppressed coincident with a drought beginning 1 year before the 1989 tests, but continuing in the 5 years following the tests, which is anomalous relative to what is expected based on the response of tree growth to previous droughts. furthermore, quantification of the relative effects of the tests on vegetation remains a challenge due to the coincident drought and the potential for other disturbances to have impacted tree growth at this time, but the integration of these data reveals a more nuanced growth response than any other one data set indicates alone.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2021

Astrophysical Explosions Revisited: Collisionless Coupling of Debris to Magnetized Plasma

The coupling between a rapidly expanding cloud of ionized debris and an ambient magnetized plasma is revisited with a hybrid (kinetic ion/fluid electron) simulation code that allows a study over a wide range of plasma parameters. Over a specified range of hypothetical conditions, simple scaling laws in terms of the total debris mass and explosion speed are derived and verified for the maximal size of the debris cloud and the fraction of debris that free-streams from the burst along the magnetic field. Furthermore, the amount of debris that escapes from the burst with minimal coupling to the background magnetic field increases with the debris gyroradius. Test cases with two different debris species—including a heavy minority species with a relatively large gyroradius—highlight how the collisionless coupling of the debris depends on the single particle trajectories as well as the overall conservation of energy and momentum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Identification of Acoustic Wave Signatures in the Ionosphere From Conventional Surface Explosions Using MF/HF Doppler Sounding

Here, we present an experiment to detect one ton TNT-equivalent chemical explosions using pulsed Doppler radar observations of isodensity layers in the ionospheric E region during two campaigns. The first campaign, conducted on 15 October 2019, produced potential detections of all three shots. The detections closely resemble the temporal and spectral properties predicted using the InfraGA ray tracing and weakly nonlinear waveform propagation model. Here the model predicts that within 6.5–7.25 min of each shot a waveform peaking between 0.9 and 0.4 Hz will impact the ionosphere at 100 km. As the waves pass through this region, they will imprint their signal on an isodensity layer, which is detectable using a Doppler radar operating at the plasma frequency of the isodensity. Within the time windows of each of the three shots in the first campaign, we detect enhanced wave activity peaking near 0.5 Hz. These waves were imprinted on the Doppler signal probing an isodensity layer at 2.785 MHz near 100 km altitude. Despite these detections, the method appears to be unreliable as none of the six shots from the second campaign, conducted on 10 July 2020 were detected. The observations from this campaign were characterized by an increased acoustic noise environment in the microbarom band and persistent scintillation on the radar returns. These effects obscured any detectable signal from these shots and the baseline noise was well above the detection levels of the first campaign.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Combining Deep Learning With Physics Based Features in Explosion-Earthquake Discrimination

This paper combines the power of deep-learning with the generalizability of physics-based features, to present an advanced method for seismic discrimination between earthquakes and explosions. The proposed method contains two branches: a deep learning branch operating directly on seismic waveforms or spectrograms, and a second branch operating on physics-based parametric features. These features are high-frequency P/S amplitude ratios and the difference between local magnitude (ML) and coda duration magnitude (MC). The combination achieves better generalization performance when applied to new regions than models that are developed solely with deep learning. Further, we also examined which parts of the waveform data dominate deep learning decisions (i.e., via Grad-CAM). Such visualization provides a window into the black-box nature of the machine-learning models and offers new insight into how the deep learning derived models use data to make decisions.

58 GEOSCIENCES↗
DOE OSTI2023

Interplay of Three-Dimensional Instabilities and Magnetic Reconnection in the Explosive Onset of Magnetospheric Substorms

Magnetospheric substorms are preceded by a slow growth phase of magnetic flux loading and current sheet thinning in the tail. Extensive data sets have provided evidence of the triggering of instabilities at substorm onset, including magnetic reconnection and ballooning instabilities. Using an exact kinetic magnetotail equilibrium we present particle-in-cell simulations which capture the explosive nature of substorms through a disruption of the dipolarization front by the ballooning instability. We use self-consistent particle tracking to determine the nonthermal particle acceleration mechanisms.

79 ASTRONOMY AND ASTROPHYSICS↗