CONTRIBUTION TO THE THEORY OF THE STRUCTURE OF GASEOUS DETONATION WAVES
Chemical kinetic and transport property influence on structure of detonation waves in gases
TRANSPORT PROPERTY↗
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Steady detonation propagation in thin channels with strong confinement
We examine asymptotically the dynamics of two-dimensional, steady detonation wave propagation and failure for a strongly confined high explosive (HE), in which the width of the explosive is small relative to the reaction zone length. An energy balance equation is derived, which shows how the longitudinal acceleration of subsonic flow behind the detonation shock is influenced both by chemical reaction and by the effects of HE boundary streamline deflection, specifically via the induced rate of change of mass flux through the detonation wave. The latter serves to either counteract or reinforce the acceleration of longitudinal flow, depending on the sign of the gradient of the boundary streamline deflection at the detonation shock. The analysis is valid for general equations of state and chemical reaction rates in the HE. The asymptotically derived form of the energy equation represents an eigenvalue problem for the determination of the steady detonation propagation speed, solved via a shooting method. We explore specific results for ideal and stiffened equations of state, along with a pressure-dependent reaction rate for which changes in the pressure exponent and reaction order are also studied. We consider the influences of both straight and curved HE boundary streamline shapes. The asymptotic analysis reveals significant physical insights into how detonation propagation and failure are affected by strong confinement.
42 ENGINEERING↗
Gas transport across the low-permeability containment zone of an underground nuclear explosion
Understanding the nature of gas transport from an underground nuclear explosion (UNE) is required for evaluating the ability to detect and interpret either on-site or atmospheric signatures of noble gas radionuclides resulting from the event. We performed a pressure and chemical tracer monitoring experiment at the site of an underground nuclear test that occurred in a tunnel in Nevada to evaluate the possible modes of gas transport to the surface. The site represents a very well-contained, low gaspermeability end member for past UNEs at the Nevada National Security Site. However, there is very strong evidence that gases detected at the surface during a period of low atmospheric pressure resulted from fractures of extremely small aperture that are essentially invisible. Our analyses also suggest that gases would have easily migrated to the top of the high-permeability collapse zone following the detonation minimizing the final distance required for migration along these narrow fractures to the surface. This indicates that on-site detection of gases emanating from such low-permeability sites is feasible while standoff detection of atmospheric plumes may also be possible at local distances for sufficiently high fracture densities. Finally, our results show that gas leakage into the atmosphere also occurred directly from the tunnel portal and should be monitored in future tunnel gas sampling experiments for the purpose of better understanding relative contributions to detection of radioxenon releases via both fracture network and tunnel transport.
98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
Predicting Energetics Materials’ Crystalline Density from Chemical Structure by Machine Learning
To expedite new molecular compound development, a long-sought goal within the chemistry community has been to predict molecules’ bulk properties of interest a priori to synthesis from a chemical structure alone. In this work, we demonstrate that machine learning methods can indeed be used to directly learn the relationship between chemical structures and bulk crystalline properties of molecules, even in the absence of any crystal structure information or quantum mechanical calculations. We focus specifically on a class of organic compounds categorized as energetic materials called high explosives (HE) and predicting their crystalline density. An ongoing challenge within the chemistry machine learning community is deciding how best to featurize molecules as inputs into machine learning models—whether expert handcrafted features or learned molecular representations via graph-based neural network models—yield better results and why. We evaluate both types of representations in combination with a number of machine learning models to predict the crystalline densities of HE-like molecules curated from the Cambridge Structural Database, and we report the performance and pros and cons of our methods. Our message passing neural network (MPNN) based models with learned molecular representations generally perform best, outperforming current state-of-the-art methods at predicting crystalline density and performing well even when testing on a data set not representative of the training data. However, these models are traditionally considered black boxes and less easily interpretable. Here, to address this common challenge, we also provide a comparison analysis between our MPNN-based model and models with fixed feature representations that provides insights as to what features are learned by the MPNN to accurately predict density.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
X-ray and gamma-ray emissions expected from supernova 1987A
The X-ray and gamma-ray spectra expected from SN 1987A have been calculated. Results for the TWOBF7 model are inconsistent with Ginga observation, but the X-ray flux and its spectral shape strongly depend on the chemical composition and expansion velocity of the ejecta. The distributions of density and chemical compositions for SN 1987A are described. For the TWOBF7 model, the X-ray flux between 10 and 20 keV reaches a peak of 6.7 photons/s/sq m about 1 yr after the explosion. For the 15B5 model, the peak flux is larger by a factor of five. The implications of the Ginga satellite's detection of an excess X-ray flux from the direction of the supernova for the models of SN 1987A are considered. How observations of gamma-ray lines can determine the optical thickness of the expanding shell is discussed.
Ebisuzaki, Toshikazu↗
Observing SN 1987A with IUE
Spectra from IUE were used to study SN 1987A in order to examine its progenitor and stellar evolution before the explosion. The B3 Ia blue supergiant is identified as progenitor. The narrow UV lines from the circumstellar shell are discussed. When the supernova turns transparent in the ultraviolet, the ultraviolet spectra can provide important chemical information about the interior of the massive star.
Kirshner, Robert P.↗
Negative-ion formation in the explosives RDX, PETN, and TNT using the Reversal Electron Attachment Detection (READ) technique
In the search for high sensitivity and direct atmospheric sampling of trace species, techniques have been developed such as atmospheric-sampling, glow-discharge ionization (ASGDI), corona discharge, atmospheric pressure ionization (API), electron-capture detection (ECD), and negative-ion chemical ionization (NICI) that are capable of detecting parts-per-billion to parts-per-trillion concentrations of trace species. These techniques are based on positive- or negative-ion formation via charge-transfer to the target, or electron capture under multiple-collision conditions in a Maxwellian distribution of electron energies at the source temperature. One drawback of the high-pressure, corona- or glow-discharge devices is that they are susceptible to interferences either through indistinguishable product masses, or through undesired ion-molecule reactions. The ASGDI technique is relatively immune from such interferences, since at target concentrations of less than 1 ppm the majority of negative ions arises via electron capture rather than through ion-molecule chemistry. A drawback of the conventional ECD, and possibly of the ASGDI, is that they exhibit vanishingly small densities of electrons with energies in the range 0-10 millielectron volts (meV), as can be seen from a typical Maxwellian electron energy distribution function at T = 300 K. Slowing the electrons to these subthermal (less than 10 meV) energies is crucial, since the cross section for attachment of several large classes of molecules is known to increase to values larger than 10(exp -12) sq cm at near-zero electron energies. In the limit of zero energy these cross sections are predicted to diverge as epsilon(exp -1/2), where epsilon is the electron energy. In order to provide a better 'match' between the electron energy distribution function and attachment cross section, a new concept of attachment in an electrostatic mirror was developed. In this scheme, electrons are brought to a momentary halt by reversing their direction with electrostatic fields. At this turning point the electrons have zero or near-zero energy. A beam of target molecules is introduced, and the resultant negative ions extracted. This basic idea has been recently improved to allow for better reversal geometry, higher electron currents, lower backgrounds, and increased negative-ion extraction efficiency. We present herein application of the so-called reversal electron attachment detector (READ) to the study of negative-ion formation in the explosives molecules RDX, PETN, and TNT under single-collision conditions.
Chutijian, Ara↗
Calibration and uncertainty quantification for Davis Equation of State models for the High Explosive PBX 9501 products
Abstract This paper investigates the uncertainty in the parameters used in the calibration of an Davis Equation Of State (EOS) for the detonation products of the High Explosive PBX 9501. The procedure sought to make use of all available information about this HE to inform the best set of calibration parameters as well as the uncertainty in these parameters. The procedure made use of historical experimental data, the results from thermo‐chemical modeling as well as data on the best isentrope function fit to cylinder test experimental data. Combining all these heterogeneous data sources together in a Bayesian calibration, yielded a posterior mean and covariance. Sampling from the posterior distribution and evaluating an important Quantity Of Interest (QOI) in the EOS model, the detonation speed of a one‐inch rate stick, produced a distribution which showed variations which were in agreement with experiments. The uncertainty in the EOS was reported as eleven sets of model calibrations which spanned the range of this QOI.
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
Quantifying CTFE content in FK-800 using ATR-FTIR and time to peak crystallization
The chlorotrifluoroethylene (CTFE) content in vinylidene fluoride (VDF)-CTFE copolymers greatly influences the chemical and physical properties and ultimately determines the application. The copolymer known as FK-800 has a VDF:CTFE ratio of ~1:3 and is used almost exclusively as the binder in the insensitive high explosive (HE) formulation PBX 9502. Due to the dangerous nature of HE work and the effect CTFE content variations have, the ability to quickly and easily quantify CTFE content is of interest. Two techniques, attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) and time to peak crystallization measured by heat flow calorimetry, were evaluated here as potential means for quantifying CTFE content. Based on the certificate of analyses (COAs), FK-800 lots with varied CTFE content encompassing the range historically used in HE applications were used as standards for both methodologies. For FTIR, a linear regression was performed on the peak area of the C-Cl IR stretch and the CTFE content; the methodology was then demonstrated on four samples, two lots of unadulterated material and material recovered from two HE samples. The calculated CTFE content and COAs were in good agreement for all four samples. Heat flow calorimetry revealed the relationship between time to peak crystallization and CTFE content was best fit by a power regression; the methodology was then tested on two different FK-800 lots. Only one sample showed good agreement between the calculated CTFE content and the COA. This discrepancy indicates the method developed is not suitable for quantifying CTFE, but provides valuable insight regarding the crystallization behavior of VDF-CTFE copolymers.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Review of Nuclear Forensics: 2016-2020
The study of nuclear forensics harkens back to the Manhattan Project-era, when scientists first started to analyze the debris from the 1945 Trinity test. Political turmoil stemming from the Cold War and the rehabilitation of Germany following WWII has led to new challenges in international security involving nuclear proliferation. Nuclear materials have, on occasion, been lost, misplaced, or stolen from former Soviet countries, and illicit materials have been interdicted all over the world. The National Technical Nuclear Forensics Center (NTNFC) was established in 2006, and has been at the forefront of drive to advance nuclear forensic capabilities in the United States. The ultimate goal of nuclear forensics is to examine nuclear and other radioactive materials using analytical techniques to determine origin and history of the material, particularly in the context of law enforcement investigations. Nuclear forensics can be divided into two parts: predetonation and post-detonation. Pre-detonation forensics, as the name implies, is the investigation of a nuclear material or weapon that has not been detonated or involved in an explosion, whereas postdetonation forensics is the study of activation or fission products in debris or the environment following the use of a nuclear or radiological dispersal device (RDD). Both parts require a number of analytical chemical and radiochemical techniques to determine identification of the material. Many advancements in analytical techniques, including rapidity, sample size, and forensic signatures have been made in recent years. The analytical methods that can be used in a nuclear forensic investigation, such as mass spectrometry and gamma spectroscopy, have been described in detail in previous reviews, including Straub et.al, and will not be explained here. This review will discuss recent publications (from 2016 to present) describing advancements of techniques such as radiochronometry, morphology, development of novel reference materials, and inter-laboratory collaborations for both pre- and post-detonation nuclear forensics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Exotic fluoride molecules in IRC +10216: Confirmation of AlF and searches for MgF and CaF
Three new rotational transitions of aluminum fluoride (AlF) at 0.8 and 1.2 mm have been observed. The J = 10-9, J = 8-7, and J = 7-6 lines of AlF at 230, 263, and 329 GHz, respectively, were seen toward IRC +10216 using the Caltech Submillimter Observatory (CSO). Combined with the earlier data obtained for this species at IRAM at 2 and 3 mm, these measurements confirm the presence of the metal halide in this carbon-rich circumstellar shell. Analysis of the CSO and IRAM data suggests that AlF arises from a source with a diameter of theta(sub s) approximately = 5-10 sec and hence is present chiefly in the inner envelope of IRC +10216. In this region, the molecule has a column density of (0.3-1.1) x 10(exp 15)/sq cm, which indicates a fractional abundance of at least approximately 10(exp -9), relative to H2. Searches for the metal fluoride species CaF and MgF have also been conducted toward IRC +10216, but with negative results. The column density upper limits for MgF and CaF are N(sub tot) less than (1-4) x 10(exp 14)/sq cm. Relative abundances of these metal fluoride molecules can be understood in terms of chemical thermodynamic equilibrium. The presence of AlF in IRC +10216 also indicates that large quantities of fluorine must be present in the inner stellar envelope, suggesting that this element may be produced not primarily in explosive nucleosynthesis but rather in helium shell flashes, as indicated also by HF spectroscopy of red giant stars.
Ziurys, L. M.↗
High-z Universe with Gamma Ray Bursts
Gamma-Ray Bursts (GRBs) are the most luminous explosions in space and trace the cosmic star formation history back to the first generations of stars. Their bright afterglows allow us to trace the abundances of heavy elements to large distances, thereby measuring cosmic chemical evolution. To date GRBs have been detected up to distances of z=8.23 and possibly even beyond z~9. This makes GRBs a unique and powerful tool to probe the high-z Universe up to the re-ionization era. We discuss the current status of the field, place it in context with other probes, and also discuss new mission concepts that have been planned to utilize GRBs as probes.
Kouveliotou, C.↗
Subsurface spectroscopy of heterogeneous materials using optical wavefront shaping
Plastic-bonded explosives and propellants consist of energetic molecular crystals embedded in a polymer matrix that also includes additives, such as taggants, plasticizers, grit, antioxidants, etc. Furthermore, this heterogeneous composition renders these materials optically opaque, limiting optical characterization techniques (e.g., Raman spectroscopy) to probing chemical reactions at the sur-face. However, many reactions of interest are believed to occur inside the material where current optical techniques can not probe. To address this challenge, we have developed a new optical technique that utilizes feedback assisted wavefront shaping (using spatial light modulators) to focus probe light inside a heterogeneous material, such that we can perform subsurface spectroscopy. Recently, we demonstrated this technique by monitoring subsurface photodegradation and thermal degradation of Eu-doped molecular crystals using both fluorescence and Raman spectroscopy. Based off these successes we are now looking into improvements to this technique to allow for greater time resolution, including replacing our spatial light modulators with fast digital mirror devices, using ns optical phase conjugation, and self-healing optical beams.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Hypervelocity gun
A velocity amplifier system which uses both electric and chemical energy for projectile propulsion is provided in a compact hypervelocity gun suitable for laboratory use. A relatively heavy layer of a tamping material such as concrete encloses a loop of an electrically conductive material. An explosive charge at least partially surrounding the loop is adapted to collapse the loop upon detonation of the charge. A source of electricity charges the loop through two leads, and an electric switch which is activated by the charge explosive charge, disconnects the leads from the source of electricity and short circuits them. An opening in the tamping material extends to the loop and forms a barrel. The loop, necked down in the opening, forms the sabot on which the projectile is located. When the loop is electrically charged and the explosive detonated, the loop is short circuited and collapsed thus building up a magnetic field which acts as a sabot catcher. The sabot is detached from the loop and the sabot and projectile are accelerated to hypervelocity.
Ford, F. C.↗
Development of a polysilicon process based on chemical vapor deposition (phase 1)
A dichlorosilane-based reductive chemical vapor deposition (CVD) process demonstrated is capable of producing, at low cost, high quality polycrystalline silicon. Testing of decomposition reactor heat shields to insure that the shield provides adequate personnel protection assuming a worst case explosion was completed. Minor modifications to a production reactor heat shield provided adequate heat shield integrity. Construction of the redesigned PDU (Process Development Unit) to accommodate all safety related information proceeded on schedule. Structural steel work was completed as is the piping and instrumentation design work. Major pieces of process equipment were received and positioned in the support structure and all transfer piping and conduits to the PDU were installed. Construction was completed on a feed system for supplying DCS to an intermediate sized reactor. The feed system was successfully interfaced with a reactor equipped with a modified heat shield. Reactor checkout was completed.
Mccormick, J.↗
The evolution of complex life
The emergence of complex living organisms in the context of evolutionary biology, planetary environments, and space events is investigated. The application of data on biological evolution, climatology, and the chemical and physical environments of the earth's surface, to explain the development of extraterrestrial life is described and an example is provided. The possibility of extraplanetary disturbances such as, meteorite and comet bombardments, and supernova explosions, causing the elimination of preexisting life and allowing advanced life development is analyzed. The possible existence of different life cycles (genetic and reproductive strategies) on other planets is studied. The GAIA hypothesis (Lovelock, 1979) which states living things modify the global environment to their own advantage is examined. The improved identification of habitable planetary environments and the possible existence of a form of extraterrestrial intelligent life is discussed.
Billingham, J.↗
The 1997 JANNAF Propellant Development and Characterization Subcommittee and Safety and Environmental Protection Subcommittee Joint Meeting
In the Propellant Development and Characterization Subcommittee (PDCS) meeting, topics included: the analysis, characterization, and processing of propellants and propellant ingredients; chemical reactivity; liquid propellants; test methods; rheology; surveillance and aging; and process engineering. In the Safety and Environmental Protection Subcommittee (S&EPS) meeting, topics covered included: hydrazine propellant vapor detection methods; toxicity of propellants and propellants; explosives safety; atmospheric modeling and risk assessment of toxic releases; reclamation, disposal, and demilitarization methods; and remediation of explosives or propellant contaminated sites.
Cocchiaro, James E.↗
Constraints on the chemical enrichment history of the Perseus Cluster of galaxies from high-resolution X-ray spectroscopy
High-resolution spectroscopy of the core of the Perseus Cluster of galaxies, using the Hitomi satellite above 2 keV and the XMM–Newton Reflection Grating Spectrometer at lower energies, provides reliable constraints on the abundances of O, Ne, Mg, Si, S, Ar, Ca, Cr, Mn, Fe, and Ni. Accounting for all known systematic uncertainties, the Ar/Fe, Ca/Fe, and Ni/Fe ratios are determined with a remarkable precision of less than 10 per cent, while the constraints on Si/Fe, S/Fe, and Cr/Fe are at the 15 per cent level, and Mn/Fe is measured with a 20 percent uncertainty. The average biases in determining the chemical composition using archival CCD spectra from XMM–Newton and Suzaku typically range from 15 to 40 per cent. A simple model in which the enrichment pattern in the Perseus Cluster core and the protosolar nebula are identical gives a surprisingly good description of the high-resolution X-ray spectroscopy results, with X^2=10.7 for 10 degrees of freedom. However, this pattern is challenging to reproduce with linear combinations of existing supernova nucleosynthesis calculations, particularly given the precise measurements of intermediateα-elements enabled by Hitomi. We discuss in detail the degeneracies between various supernova progenitor models and explosion mechanisms, and the remaining uncertainties in these theoretical models. We suggest that including neutrino physics in the core-collapse supernova yield calculations may improve the agreement with the observed pattern ofα-elements in the Perseus Cluster core. Our results provide a complementary benchmark for testing future nucleosynthesis calculations required to understand the origin of chemical elements.
A Simionescu↗