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Collaborative Research and Development Program on Explosive Detection Technology

In September 2013, at the 6th Permanent Coordinating Group Meeting between the U.S Department of Energy (DOE) and the French Institut de Radioprotection et de Sureté Nucléaire (IRSN), France expressed an interest in bilateral cooperation with the United States because its newly revised regulations that require enhanced explosives detection capabilities at nuclear and radiological facilities. In the ensuing years, PNNL (DOE/NNSA) and IRSN sought to identify an area of collaboration within explosives detection that would leverage the specific technical strengths of each organization. Based upon awareness of each other’s technical acumen gleaned from the scientific literature on explosives detection, it was clear that specific organizations within each nation could provide the needed expertise to enable enhancement of explosives detection through a collaborative development effort. The French lnstitut Saint-Louis was determined to be an optimal partner for IRSN to develop a collaboration with DOE/NNSA using PNNL’s detection team in this effort. Thus, the dialog was started between the technical experts at each organization to define where complementary expertise in explosives detection could be best leveraged. The technical plans and objectives of this project were sound with promising results. In the end, the joint action sheet was not implemented. The challenge with executing the project was in the complexity of getting a signed agreement between DOE, IRSN and ISL. Most of the obstacles surrounded the ability to protect intellectual property and obtain an agreement which included all of the parties. At a high level, this report documents the interactions and attempt to develop a cooperative framework for explosives detection development from FY 2014 through FY 2020.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Post-explosion Evolution of Core-collapse Supernovae

Here we investigate the post-explosion phase in core-collapse supernovae with 2D hydrodynamical simulations and a simple neutrino treatment. The latter allows us to perform 46 simulations and follow the evolution of the 32 explosion models during several seconds. We present a broad study based on three progenitors (11.2, 15, and 27 M ⊙ ), different neutrino heating efficiencies, and various rotation rates. We show that the first seconds after shock revival determine the final explosion energy, remnant mass, and properties of ejected matter. Our results suggest that a continued mass accretion increases the explosion energy even at late times. We link the late-time mass accretion to initial conditions such as rotation strength and shock deformation at explosion time. Only some of our simulations develop a neutrino-driven wind (NDW) that survives for several seconds. This indicates that NDWs are not a standard feature expected after every successful explosion. Even if our neutrino treatment is simple, we estimate the nucleosynthesis of the exploding models for the 15 M ⊙ progenitor after correcting the neutrino energies and luminosities to get a more realistic electron fraction.

79 ASTRONOMY AND ASTROPHYSICS↗

Determining the source characteristics of explosions near the Earth's surface

We present a method to determine the source characteristics of explosions near the airearth interface. The technique is an extension of the regional amplitude envelope method and now accounts for the reduction of seismic amplitudes as the depth of the explosion approaches the free surface and less energy is coupled into the ground. We first apply the method to the Humming Roadrunner series of shallow explosions in New Mexico where the yields and depths are known. From these tests, we find an appreciation of knowing the material properties for both source coupling/excitation and the free surface effect. Although there is the expected tradeoff between depth and yield due to coupling effects, the estimated yields are generally close to the known values when the depth is constrained to the free surface. We then apply the method to a regionally recorded explosion in Syria. We estimate an explosive yield less than the 60 tons claimed by sources in the open press. The modifications to the method allow us to apply the technique to new classes of events, but we will need a better understanding of explosion source models and properties of additional geologic materials.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Seismoacoustic Analysis of Chemical Explosions at the Nevada National Security Site

In recent years, two sets of chemical explosions have been conducted at the Nevada National Security Site (NNSS): 6 explosions from Phase I of the Source Physics Experiment (SPE) and 4 explosions from the Forensics Surface Events (FSE). We have estimated the explosive yield and depth-of-burial/height-of-burst of both from the synthesis of seismic and low-frequency acoustic data. Analysis of the seismic signal is performed using a waveform envelope technique. Using seismic data only, however, there is a tradeoff between the yield and depth or height of the explosion, which becomes especially acute for near-surface events. This tradeoff between yield and depth/height can be broken by including complementary analysis of the acoustic signal using the acoustic waveform inversion method. The acoustic signal also has a strong tradeoff between a yield and depth/height, but the slope is opposite that of the seismic for near-surface events. We use a likelihood function to combine the seismic and acoustic analysis and improve our estimates of yield and depth/height for these sets of explosions. The results are generally consistent with the known parameters, but can be improved upon by higher-frequency seismic analysis and improved acoustic impulse scaling for large scaled depths-of-burial. These events serve as prime examples of data fusion from multiple data streams. The challenge will be to apply the method to events at longer regional distances where the seismic signals will include phases traveling in the upper mantle, and the acoustic signals will be recorded as infrasound signals, which are subject to atmospheric variability.

58 GEOSCIENCES↗

Joint Bayesian Inference for Near-Surface Explosion Yield and Height-of-Burst

Forensic capabilities to understand chemical and nuclear explosions are greatly aided by an accurate estimate of explosive yield with uncertainty. The relationship between explosive size and geophysical observations of seismic, acoustic, and optical waves can be exploited to provide an estimate of yield. Any near-surface yield estimate is complicated by the surface interaction, so an estimate for the explosion height-of-burst is necessarily included in the relationship. Additionally, the relationship dictates a trade-off between estimates of yield and height-of-burst. Fortunately, the surface interaction for each type of observation is different, which breaks the trade-off, and the inclusion of height-of-burst with multiple data types improves yield estimation. We define simple parametric forward models to relate seismoäcoustoöptic observations from a data set of known explosive yields and height-of-bursts. The parameters of the models and a prediction for the yield and height-of-burst of a new event can then be estimated given new observations via Bayesian inference. We report posterior distribution estimates of the parametric models using a Markov chain Monte Carlo sampling technique. These models are then used to predict the yield and height-of-burst of SUGAR, a historical near-surface nuclear explosion, using its reported historical observations. The reported yield of 1.2 ktonne Trinitrotoluene (TNT)-equivalent (Department of Energy, 2015) is within the estimated posterior. Yield uncertainty can be estimated from the spread of the posterior, which is between 0.9 and 2.1 ktonne TNT-equivalent. The posterior for height-of-burst has a wider range between 10 m below and 8 m above ground that includes the true height-of-burst of 1 m.

58 GEOSCIENCES↗

Liquid explosions induced by X-ray laser pulses

Explosions are spectacular and intriguing phenomena that expose the dynamics of matter under extreme conditions. We investigated, using time-resolved imaging, explosions induced by ultraintense X-ray laser pulses in water drops and jets. Our observations revealed an explosive vaporization followed by high-velocity interacting flows of liquid and vapour, and by the generation of shock trains in the liquid jets. These flows are different from those previously observed in laser ablation, owing to a simpler spatial pattern of X-ray absorption. We show that the explosion dynamics in our experiments is consistent with a redistribution of absorbed energy, mediated by a pressure or shock wave in the liquid, and we model the effects of explosions, including their adverse impact on X-ray laser experiments. As a result, X-ray laser explosions have predictable dynamics that may prove useful for controlling the state of pure liquids over broad energy scales and timescales, and for triggering pressure-sensitive molecular dynamics in solutions.

36 MATERIALS SCIENCE↗

Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity

Determining the factors that influence and can help predict energetic material sensitivity has long been a challenge in the explosives community. Decades of literature reports identify a multitude of factors both chemical and physical that influence explosive sensitivity; however no unifying theory has been observed. Recent work by our team has demonstrated that the kinetics of “trigger linkages” (i.e., the weakest bonds in the energetic material) showed strong correlations with experimental drop hammer impact sensitivity. These correlations suggest that the simple kinetics of the first bonds to break are good indicators for the reactivity observed in simple handling sensitivity tests. Herein we report the synthesis of derivatives of the explosive pentaerythritol tetranitrate (PETN) in which one, two or three of the nitrate ester functional groups are substituted with an inert group. Experimental and computational studies show that explosive sensitivity correlates well with Q (heat of explosion), due to the change in the number of trigger linkages removed from the starting material. In addition, this correlation appears more significant than other observed chemical or physical effects imparted on the material by different inert functional groups, such as heat of formation, heat of explosion, heat capacity, oxygen balance, and the crystal structure of the material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development and modeling for a small-scale, rapidly heated high explosives initiation time (HEIT) experiment

Most small-scale assessments of explosive sensitivity, including the popular drop-weight impact test, convolute thermal and mechanical phenomena to the extent that it has been extremely challenging to decipher how an explosive ignites and propagates reactions. For instance, an impact generates heat through a range of dissipation mechanisms, which can in turn, depending on the reaction rates of the explosive, lead to chemical decomposition. To deconvolute the various contributions to the sub-shock initiation and propagation of explosive reactions, we describe the development and modeling of the High Explosives Initiation Time (HEIT) test - a new, small-scale, high-throughput experiment designed to rapidly heat milligram quantities of energetic materials confined within small diameter steel needles. Specifically, we have modeled and designed a 250 joule pulsed power system capable of rapidly delivering electrical current to the needles, resulting in rapid heat delivery to the sample. In conclusion, the energy deposition rate into the sample is controlled by different transmission line topologies. Modeling in COMSOL is performed to understand the energy required to heat up the explosive sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

THE BIGGEST EXPLOSIONS IN THE UNIVERSE

Supermassive primordial stars are expected to form in a small fraction of massive protogalaxies in the early universe, and are generally conceived of as the progenitors of the seeds of supermassive black holes (BHs). Supermassive stars with masses of ∼55, 000 M{sub ☉}, however, have been found to explode and completely disrupt in a supernova (SN) with an energy of up to ∼10{sup 55} erg instead of collapsing to a BH. Such events, ∼10, 000 times more energetic than typical SNe today, would be among the biggest explosions in the history of the universe. Here we present a simulation of such a SN in two stages. Using the RAGE radiation hydrodynamics code, we first evolve the explosion from an early stage through the breakout of the shock from the surface of the star until the blast wave has propagated out to several parsecs from the explosion site, which lies deep within an atomic cooling dark matter (DM) halo at z ≅ 15. Then, using the GADGET cosmological hydrodynamics code, we evolve the explosion out to several kiloparsecs from the explosion site, far into the low-density intergalactic medium. The host DM halo, with a total mass of 4 × 10{sup 7} M{sub ☉}, much more massive than typical primordial star-forming halos, is completely evacuated of high-density gas after ∼< 10 Myr, although dense metal-enriched gas recollapses into the halo, where it will likely form second-generation stars with metallicities of ≅ 0.05 Z{sub ☉} after ∼> 70 Myr. The chemical signature of supermassive star explosions may be found in such long-lived second-generation stars today.

79 ASTRONOMY AND ASTROPHYSICS↗

A comparison of explosion energies for simulated and observed core-collapse supernovae

ABSTRACT There are now 20 multidimensional core-collapse supernova (CCSN) simulations that explode. However, these simulations have explosion energies that are a few times 1050 erg, not 1051 erg. In this manuscript, we compare the inferred explosion energies of these simulations and observations of 40 SN IIP. Assuming a lognormal distribution, the mean explosion energy for these observations is $\mu _{\rm obs} = -0.23^{+0.08}_{-0.12}$ ($\log _{10}(E/10^{51}\, {\rm erg})$) and the width is $\sigma _{\rm obs} = 0.52^{+0.09}_{-0.08}$. Only three CCSN codes have sufficient simulations to compare with observations: CHIMERA, CoCoNuT-FMT, and FORNAX. Currently, FORNAX has the largest sample of simulations. The two-dimensional FORNAX simulations show a correlation between explosion energy and progenitor mass, ranging from linear to quadratic, Esim ∝ M1 − 2; this correlation is consistent with inferences from observations. In addition, we infer the ratio of the observed-to-simulated explosion energies, Δ = log10(Eobs/Esim). For the CHIMERA set, Δ = 0.25 ± 0.07; for CoCoNuT-FMT, Δ = 0.49 ± 0.07; for FORNAX2D, Δ = 0.62 ± 0.06, and for FORNAX3D, Δ = 0.85 ± 0.07. On average, the simulations are less energetic than inferred energies from observations (Δ ≈ 0.6), but we also note that the variation among the simulations [max(Δ) − min(Δ) ≈ 0.6] is as large as this average offset. This suggests that further improvements to the simulations could resolve the discrepancy. Furthermore, both the simulations and observations are heavily biased. In this preliminary comparison, we model these biases, but to more reliably compare the explosion energies, we recommend strategies to unbias both the simulations and observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Body-Wave Methods of Distinguishing between Explosions, Collapses, and Earthquakes: Application to Recent Events in North Korea

Examination of regional distance seismic data from historic nuclear test sites has led to a variety of very effective discriminants between explosions, earthquakes, and collapses. We focus on the body–wave methods. We show that ratios between P– and S–wave amplitudes (P/S ratios) above about ~2 Hz very effectively separate the six Democratic People’s Republic of Korea (DPRK) declared nuclear tests between 2006 and 2017 from natural earthquakes in the region. Similarly, P/S ratios separate historic Nevada Test Site (NTS) nuclear explosions from western U.S. earthquakes. We show that combining P/S ratios with ratios of low–frequency to high–frequency S–wave amplitudes can effectively separate postexplosion collapse events, such as the 1982 NTS Atrisco collapse, and the apparent collapse that followed about eight and a half minutes after the 3 September 2017 DPRK explosion. Explosions often produce fewer and smaller aftershocks than comparably sized earthquakes, which has been proposed as a potential discriminant. We apply the body–wave techniques to the recent seismicity following the largest DPRK event, after first using correlation methods to build a more complete catalog of these events. Despite the empirical effectiveness of the regional body–wave discriminants, the physical basis for the generation of explosion S waves, and therefore the predictability of P/S and low/high frequency techniques, as a function of path, frequency, and event properties such as size, depth, and geology, remains incompletely understood. Furthermore, a goal of current research, such as the Source Physics Experiments (SPE), is to improve our physical understanding of the mechanisms of explosion S–wave generation and advance our ability to numerically model and predict them.

58 GEOSCIENCES↗

Modeling Hot-Spot Contributions in Shocked High Explosives at the Mesoscale

When looking at performance of high explosives, the defects within the explosive become very important. Plastic bonded explosives, or PBXs, contain voids of air and bonder between the particles of explosive material that aid in the ignition of the explosive. These voids collapse in high pressure shock conditions, which leads to the formation of hot spots. Hot spots are localized high temperature and high pressure regions that cause significant changes in the way the explosive material detonates. Previously hot spots have been overlooked with modeling, but now scientists are realizing their importance and new modeling systems that can accurately model hot spots are underway.

42 ENGINEERING↗

Development of the Ultimate One-Dimensional Time to Explosion (UODTX) Apparatus

With recent advancements in experimental capabilities and worldwide improvement of digital data acquisition and control, there is sufficient justification to develop a new version of the One Dimensional Time to eXplosion (ODTX) system to allow for additional diagnostics and improved control to increase sample throughput and increase the adaptability of future experiments. The legacy ODTX system was designed to measure time to explosion (TTX) for a given temperature, which it does well, but it was not equipped to handle the recent experimental advances of Pressure-ODTX (PODTX) and Composition-ODTX (CODTX). PODTX involves fielding a pressure transducer as an additional diagnostic and applying arbitrary heating-profiles to the system anvils. CODTX furthers this concept by including in-situ gas-composition analysis via infrared (IR) absorption techniques with plans to extend CODTX to solid composition detection and in-situ mass spectrometry (MS). The legacy ODTX system was not built with these experiments in mind and performing them involves substantial modifications and downtime to the existing machine. Developing a standalone system that can perform all C/P/ODTX experiments and is adaptable to unconceived experiments would allow for the continued use of ODTX as a work-horse for Small Scale Safety Testing (SSST), but also provide a testbed for new explosive safety research. This system would ultimately be housed in the neighboring ODTX cell and would live at the High Explosive Application Facility (HEAF) until the end of its service life. HEAF, Chemistry, and Engineering would be the primary stakeholders for the system’s design as they all have experiments that they want to perform. Engineering would be responsible for the system development and would work closely with HEAF to ensure that the system is built with high explosive (HE) safety in mind. By the end of development and after product realization, HEAF/Chemistry would be the system owner, operator, and primary user. The proposed system design is highly influenced by the existing ODTX design. The system will have load frame to support the experiment, anvils to confine the explosive, and some means of applying confining pressure. The samples will be able to be heated and cooled through the confining the anvils. The biggest change from the legacy design is the ability to add diagnostics to the experiment as needed: thermocouples (TCs), resistance temperature detectors (RTDs), pressure transducers (PTs), infrared transmittance/absorbance (IR), mass spectrometry (MS), strain gages (SGs), photonic doppler velocimeter (PDV), as well as arbitrary 4-20 mV signals and +/- 10 VDC signals. The current design does not allow for flexibility in that respect and is hardwired with a few diagnostic channels. The onus will fall on designing a load frame that can support system modifications as well as a data acquisition system that can handle the multitude of signal types.

36 MATERIALS SCIENCE↗

All-Atom Simulation of 3D Hot Spot Formation in Shocked TATB Explosive

TATB is an insensitive high explosive (IHE) critical to the stockpile that is challenging to model at the continuum scale. Advanced detonation models in the Cheetah high explosive chemistry code require validation though subscale simulations. High explosive initiation is determined by micron-scale physics of hot spots formed a shock-collapsed pores. Pore sizes between 100 nm and 1 μm are believed to be the most important for determining the shock sensitivity of TATB. This range of pore sizes is difficult to access at the atomic scale through allatom molecular dynamics (MD) simulations, even with Sierra-class computers. Quasi-2D simulations are widely used and allow much larger pore sizes (up to 400 nm) to be studied, but the applicability of 2D simulations to the actual 3D pore response is not understood. Resolving these uncertainties through “full physics” MD modeling is key for generalizing, parameterizing, and validating the kinds of continuum models used to inform design, safety, and performance. This work was a continuation of FY20 efforts pushing simulations to full 3D with the largest-ever all-atom simulations of an explosive. These were the first all-atom full-3D simulations of large hot spots thought to govern explosive detonation and required over a billion atoms. Simulations were performed using LAMMPS, an open SNL science code. MD explosive models present unique challenges, even for established codes such as LAMMPS. Their model forms are more complex than typical models for metals, while simulating high temperature-pressure conditions is demanding and increases computational cost. Scaling problems in GPU-enabled MD algorithms initially limited simulations to <100 million atoms but were resolved through collaboration with SNL. An overall 24x speedup was obtained relative to CPU machines. Specialized analysis of these simulations required a bottom-up refactoring and algorithm parallelization of in-house codes and application of computer vision algorithms to extract meaningful information.

36 MATERIALS SCIENCE↗

LLNL Macroscopic Anisotropic Explosives Research At INL National Security Test Range: Shot Narrative

This series of experiments is exploring new frontiers in explosives science, technology, and engineering. The extensive list of experiment shots is necessary to sort out what works and what does not work in searching for an environment that supports anisotropic detonation properties in explosives. These experiments have been designed to serve as an economical and efficient first-cut determination as to whether there is any validity to an explosive analog to a series circuit of electrical diodes. That is, the detonation moves more easily in the “forward” direction than the “backward” direction. The basic data gleaned from these experiments will be used to design experiments that will be shot in the 10 kg tank at the High Explosives Application Facility (HEAF) at the Lawrence Livermore National Laboratory. In turn, those shots that will be heavy in diagostics and instrumentation, providing basic data that will be used by simulation code developers in creating high explosive models that account for air gap and oblique explosive surfaces undergoing sympathetic detonation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Low Temperature Time-to-Explosion Experiments on HMX in the LLNL's ODTX/P-ODTX System (FY 2020 Annual Report)

Over the last few decades, there has been a considerable research effort on the thermal decomposition and thermal explosion violence of energetic materials at elevated temperatures in different sample geometries and confinements. Thermal explosion studies on various energetic materials in two-dimensional geometry such as the Scaled-Thermal-Explosion-Experiment (STEX) system and the Sandia-Instrumented-Thermal-Ignition (SITI) system have been reported. The One-Dimensional Time to Explosion (ODTX) system, designed and built by LLNL, has been used since 1970s for thermal explosion studies. The system is attractive because of the one-dimensional geometry and minimal sample requirement. With the recent integration of a pressure monitoring element, the system can study pressure behavior of materials subjected to and during thermal exposure. Rapid pressure monitoring in µsec intervals allow for enhanced pressure determination in the time right before thermal explosion. The test data can be used for the validation of existing thermal models, particularly for introducing pressure terms. This report summarizes the efforts in performing small-scale safety tests, particle size measurements and conducting 7 ODTX/P-ODTX experiments on the Cl5 HMX material that Hunting uses for oil field applications.

36 MATERIALS SCIENCE↗

Sensitivity Effects of Hollow Glass Micro-Balloon Doping on RDX-Based Explosives

Sensitivity to initiation is an important characteristic of high explosives. Many chemical and physical properties are fine-tuned to deliver an energetic material that behaves according to the user’s specifications exactly. In some cases, it is advantageous to study the effects that non energetic additives have on the performance of an explosive material. Following on the promising results obtained in other experiments, a study is conducted on the effects of hollow glass micro-balloons (bubbles, spheres), or HGMB, on a material’s sensitivity. Threshold test data is compared between several formulations of explosives. The control formulation is an RDX-based explosive with a non-energetic binder, and the test formulations are identical in composition, but with the addition of HGMB, up to 6% by volume. Safety testing of the new HGMB-doped explosive formulations is conducted to ensure they can be produced and handled safely prior to intentional detonation. This experiment utilizes an attenuation card of varying thicknesses between the initiator and the test article to attenuate the shock imparted, and a witness plate is analyzed for each test article to determine a GO or NO GO result. The data collected and the conclusions of this study affect how additives like HGMB are utilized in future explosive sensitivity threshold experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An integral condition for core-collapse supernova explosions

Here, we derive an integral condition for core-collapse supernova (CCSN) explosions and use it to construct a new diagnostic of explodability. The fundamental challenge in CCSN theory is to explain how a stalled accretion shock revives to explode a star. In this manuscript, we assume that the shock revival is initiated by the delayed-neutrino mechanism and derive an integral condition for spherically symmetric shock expansion, v s > 0. One of the most useful one-dimensional explosion conditions is the neutrino luminosity and mass-accretion rate (${L}_{\nu }\mbox{--}\dot{{ \mathcal M }}$) critical curve. Below this curve, steady-state stalled solutions exist, but above this curve, there are no stalled solutions. Burrows & Goshy suggested that the solutions above this curve are dynamic and explosive. In this manuscript, we take one step closer to proving this supposition; we show that all steady solutions above this curve have v s > 0. Assuming that these steady v s > 0 solutions correspond to explosion, we present a new dimensionless integral condition for explosion, Ψ > 0. Ψ roughly describes the balance between pressure and gravity, and we show that this parameter is equivalent to the τ condition used to infer the ${L}_{\nu }\mbox{--}\dot{{ \mathcal M }}$ critical curve. The illuminating difference is that there is a direct relationship between Ψ and v s . Below the critical curve, Ψ may be negative, positive, and zero, which corresponds to receding, expanding, and stalled-shock solutions. At the critical curve, the minimum Ψ solution is zero; above the critical curve, Ψ min > 0, and all steady solutions have v s > 0. Using one-dimensional simulations, we confirm our primary assumptions and verify that Ψ min > 0 is a reliable and accurate explosion diagnostic.

79 ASTRONOMY AND ASTROPHYSICS↗