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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Experimental and modeling analysis of detonation in circular arcs of the conventional high explosive PBX 9501

We examine the diffraction dynamics of a two-dimensional (2D) detonation in a circular arc of the conventional HMX-based, high performance, solid explosive PBX 9501, for which the detonation reaction zone length scale is estimated to be of the order of 100–150 µm. In this configuration, a steady propagating detonation will develop, sweeping around the arc with constant angular speed. We report on results from three PBX 9501 arc experiments, exploring the variation in linear speed on the inner and outer arc surfaces for the steady wave along with the structure of the curved detonation front, as a function of varying inner surface radius and arc thickness. Comparisons of the properties of the motion of the steady wave for each arc configuration are then made with a spatially-distributed PBX 9501 reactive burn model, calibrated to detonation performance properties in a 2D planar slab geometry. We show that geometry-induced curvature of the detonation near the inner arc surface has a significant effect on the detonation motion even for conventional high explosives. We also examine the detonation driving zone structure for each arc case, and thus the subsonic regions of the flow that determine the influence of the arc geometry on the detonation propagation. In addition, streamline paths and reaction progress isolines are calculated. Overall, we conclude that a common approximation for modeling conventional high explosive detonation, wherein the shock-normal detonation speed is assumed equal to the Chapman–Jouguet speed, can lead to significant errors in describing the speed at which the detonation propagates.

42 ENGINEERING↗
DOE OSTI2015

A combined STM and SPA-LEED study of the “explosive” nucleation and collective diffusion in Pb/Si(111)

A novel type of very fast nucleation was recently found in Pb/Si(111) with 4- to 7-layer high islands becoming crystalline in an “explosive” way, when the Pb deposited amount in the wetting layer is compressed to θ c ~ 1.22 ML, well above the metallic Pb(111) density. This “explosive” nucleation is very different from classical nucleation when island growth is more gradual and islands grow in size by single adatom aggregation [8]. In order to identify the key parameters that control the nucleation we used scanning tunneling microscopy (STM) and spot profile analysis low energy electron diffraction (SPA-LEED). It was found that the number and duration of steps in iterative deposition used to approach θc and the flux rate have dramatic effects on the crystallization process. Larger depositions over shorter times induce greater spatial coverage fluctuations, so local areas can reach the critical coverage θ c easier. This can trigger the collective motion of the wetting layer from far away to build the Pb islands “explosively”. Here, the SPA-LEED experiments show that even low flux experiments in iterative deposition experiments can trigger transfer of material to the superstable 7-layer islands, as seen from the stronger satellite rings close to the (00) spot.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The Explosion Mechanism of Core-Collapse Supernovae: Progress in Supernova Theory and Experiments

The explosion of core-collapse supernova depends on a sequence of events taking place in less than a second in a region of a few hundred kilometers at the center of a supergiant star, after the stellar core approaches the Chandrasekhar mass and collapses into a proto-neutron star, and before a shock wave is launched across the stellar envelope. Theoretical efforts to understand stellar death focus on the mechanism which transforms the collapse into an explosion. Progress in understanding this mechanism is reviewed with particular attention to its asymmetric character. We highlight a series of successful studies connecting observations of supernova remnants and pulsars properties to the theory of core-collapse using numerical simulations. The encouraging results from first principles models in axisymmetric simulations is tempered by new puzzles in 3D. The diversity of explosion paths and the dependence on the pre-collapse stellar structure is stressed, as well as the need to gain a better understanding of hydrodynamical and MHD instabilities such as SASI and neutrino-driven convection. The shallow water analogy of shock dynamics is presented as a comparative system where buoyancy effects are absent. This dynamical system can be studied numerically and also experimentally with a water fountain. Lastly, we analyse the potential of this complementary research tool for supernova theory. We also review its potential for public outreach in science museums.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Structural Transformation and Chemical Stability of a Shock-Compressed Insensitive High Explosive Single Crystal: Time-Resolved Raman Spectroscopy

Despite the considerable interest in insensitive high explosives (IHE) as a safer alternative to conventional high explosives, a good understanding of the low sensitivity of IHEs to shock initiation is lacking. In particular, real-time measurements to directly probe the molecular-level response of shock compressed IHE single crystals constitute an important need. To address this need, plate impact experiments were conducted to determine time-resolved changes in the Raman spectra of 1,1-diamino-2,2-dinitroethene (FOX-7) single crystals – a representative IHE crystal – shock compressed up to 20 GPa longitudinal stress. The Raman measurements examined vibrational frequencies from 800 cm-1 to 1500 cm-1 with 15 nanosecond time resolution and were conducted at several peak stresses. At 4 – 6 GPa, two new Raman peaks appeared, in addition to the original peaks, consistent with onset of the α' – ε structural transformation reported previously in static compression work. The measured spectra indicated completion of the transformation at 10 GPa. Raman data to 20 GPa showed neither additional transformations nor any indication of chemical decomposition. This finding, though consistent with recent continuum measurements, is in marked contrast to the chemical decomposition observed at lower stresses in shock compressed conventional high explosive single crystals. Our Raman results support the previous suggestion that strengthening of intra- and inter-molecular bonds, due to the α' – ε structural transformation, plays a significant role in the insensitivity of FOX-7 single crystals to shock initiation. In conclusion, the present work, in conjunction with previous static compression studies, provides the first experimental insight into the molecular-level response of a shock compressed IHE single crystal and can serve as a bench mark for theoretical studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Imaging Three-Dimensional Molecular Structure and Dynamics with Multiparticle Covariance and Cumulant Coulomb Explosion Analysis

Coulomb explosion imaging (CEI) provides a direct means of imaging molecular geometry by correlating fragment ion momenta following the fragmentation of a molecular polycation. Here, we demonstrate the use of three-body covariance and four-body cumulant analysis to extract three-dimensional (3D) structural information from the X-ray-induced Coulomb explosion of tert-butyl iodide (C4H9I). Site-selective ionization at the iodine 4d edge with intense femtosecond soft X-ray pulses from an X-ray free-electron laser (XFEL) enables rapid charge buildup and molecular breakup. By correlating ionic fragments in the molecular frame, we isolate complete dissociation channels and reveal subtle structural changes, such as umbrella-type motion of the branched alkyl chain, during the ionization process. Comparison with point-charge simulations of the Coulomb explosion shows close agreement, validating the approach. Furthermore, these results establish covariance/cumulant mapping as a powerful strategy for imaging complex three-dimensional molecular structures and point the way toward time-resolved CEI using both XFEL and tabletop sources for capturing ultrafast structural dynamics.

Imaging↗
DOE OSTI2025

Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging

Structure-sensitive methods based on femtosecond light or electron pulses are now making it possible to measure how molecular structures change during light-induced processes. Despite significant progress, high-fidelity imaging of nuclear positions remains a challenge even for relatively small molecular systems and, notably, regarding the positions of hydrogen atoms. As demonstrated in recent work, X-ray-induced Coulomb explosion imaging (CEI) may overcome this obstacle, as its sensitivity does not depend on the mass of the imaged atoms. The photoinduced ring opening of the heterocyclic molecule 2(5 H )-thiophenone has attracted recent interest. Here, in this work, we show that CEI offers a powerful route to imaging the peripheral H atoms in this molecule and thus, more generally, to tracking detailed nuclear motions (e.g., isomerizations) in organic molecules on ultrafast time scales. Specifically, we record momentum-space Coulomb explosion images that report on the three-dimensional positioning of all nuclei within the molecule, for instance, distinguishing H atoms in C–H bonds that lie within or are directed out of the plane defined by the heavy atoms. The prospect of imaging peripheral H atoms to probe photochemical dynamics is explored by coupling ab initio molecular dynamics with classical Coulomb explosion simulations, thereby differentiating potential photoproduct isomers, including those whose structures primarily differ in the position of the hydrogens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Bubble explosion induced melt pool instabilities in electron beam melting of aluminum alloy

Electron beam melting (EBM) is an additive manufacturing technology that can process materials and manufacture components otherwise impossible or uneconomical. However, defects, including porosity and surface irregularities, are widely reported in EBM-built components, and their formation mechanisms are not fully understood. Here, using in-situ high-speed synchrotron X-ray imaging, we reveal that bubble explosions in Al6061 during EBM induce melt pool instabilities contributing to defect formation. The melt pool and keyhole evolve through three stages: (1) initial formation of a melt pool, (2) subsurface bubble formation and explosion, and (3) periodic keyhole oscillation. During scanning, periodic bubble explosions can eject molten liquid as spatters and disturb the vapor depression and melt pool, contributing to surface humping, that may trigger lack-of-fusion defects in subsequent layers. The physical insights we report could provide guidance for EBM machine development, process innovation, alloy design and model development.

36 MATERIALS SCIENCE↗
DOE OSTI2022

X-ray multiphoton-induced Coulomb explosion images complex single molecules

Following structural dynamics in real time is a fundamental goal towards a better understanding of chemical reactions. Recording snapshots of individual molecules with ultrashort exposure times is a key ingredient towards this goal, as atoms move on femtosecond (10 -15 s) timescales. For condensed-phase samples, ultrafast, atomically resolved structure determination has been demonstrated using X-ray and electron diffraction. Pioneering experiments have also started addressing gaseous samples. However, they face the problem of low target densities, low scattering cross sections and random spatial orientation of the molecules. Therefore, obtaining images of entire, isolated molecules capturing all constituents, including hydrogen atoms, remains challenging. Here we demonstrate that intense femtosecond pulses from an X-ray free-electron laser trigger rapid and complete Coulomb explosions of 2-iodopyridine and 2-iodopyrazine molecules. We obtain intriguingly clear momentum images depicting ten or eleven atoms, including all the hydrogens, and thus overcome a so-far impregnable barrier for complete Coulomb explosion imaging—its limitation on molecules consisting of three to five atoms. In combination with state-of-the-art multi-coincidence techniques and elaborate theoretical modelling, this allows tracing ultrafast hydrogen emission and obtaining information on the result of intramolecular electron rearrangement. Our work represents an important step towards imaging femtosecond chemistry via Coulomb explosion.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Investigating the electronic structure of high explosives with X-ray Raman spectroscopy

Abstract We investigate the sensitivity and potential of a synergistic experiment-theory X-ray Raman spectroscopy (XRS) methodology on revealing and following the static and dynamic electronic structure of high explosive molecular materials. We show that advanced ab-initio theoretical calculations accounting for the core-hole effect based on the Bethe-Salpeter Equation (BSE) approximation are critical for accurately predicting the shape and the energy position of the spectral features of C and N core-level spectra. Moreover, the incident X-ray dose typical XRS experiments require can induce, in certain unstable structures, a prominent radiation damage at room temperature. Upon developing a compatible cryostat module for enabling cryogenic temperatures ( $$\approx$$ ≈ 10 K) we suppress the radiation damage and enable the acquisition of reliable experimental spectra in excellent agreement with the theory. Overall, we demonstrate the high sensitivity of the recently available state-of-the-art X-ray Raman spectroscopy capabilities in characterizing the electronic structure of high explosives. At the same time, the high accuracy of the theoretical approach may enable reliable identification of intermediate structures upon rapid chemical decomposition during detonation. Considering the increasing availability of X-ray free-electron lasers, such a combined experiment-theory approach paves the way for time-resolved dynamic studies of high explosives under detonation conditions.

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

Standing shock prevents propagation of sparks in supersonic explosive flows

Abstract Volcanic jet flows in explosive eruptions emit radio frequency signatures, indicative of their fluid dynamic and electrostatic conditions. The emissions originate from sparks supported by an electric field built up by the ejected charged volcanic particles. When shock-defined, low-pressure regions confine the sparks, the signatures may be limited to high-frequency content corresponding to the early components of the avalanche-streamer-leader hierarchy. Here, we image sparks and a standing shock together in a transient supersonic jet of micro-diamonds entrained in argon. Fluid dynamic and kinetic simulations of the experiment demonstrate that the observed sparks originate upstream of the standing shock. The sparks are initiated in the rarefaction region, and cut off at the shock, which would limit their radio frequency emissions to a tell-tale high-frequency regime. We show that sparks transmit an impression of the explosive flow, and open the way for novel instrumentation to diagnose currently inaccessible explosive phenomena.

58 GEOSCIENCES↗
DOE OSTI2018

Constraints on core-collapse supernova progenitors from explosion site integral field spectroscopy

Observationally, supernovae (SNe) are divided into subclasses according to their distinct characteristics. This diversity naturally reflects the diversity in the progenitor stars. It is not entirely clear, however, how different evolutionary paths leading massive stars to become an SN are governed by fundamental parameters such as progenitor initial mass and metallicity. Furthermore, this paper places constraints on progenitor initial mass and metallicity in distinct core-collapse SN subclasses through a study of the parent stellar populations at the explosion sites. Integral field spectroscopy (IFS) of 83 nearby SN explosion sites with a median distance of 18 Mpc has been collected and analysed, enabling detection and spectral extraction of the parent stellar population of SN progenitors. From the parent stellar population spectrum, the initial mass and metallicity of the coeval progenitor are derived by means of comparison to simple stellar population models and strong-line methods. Additionally, near-infrared IFS was employed to characterise the star formation history at the explosion sites. No significant metallicity differences are observed among distinct SN types. The typical progenitor mass is found to be highest for SN type Ic, followed by type Ib, then types IIb and II. Type IIn is the least associated with young stellar populations and thus massive progenitors. However, statistically significant differences in progenitor initial mass are observed only when comparing SNe IIn with other subclasses. Stripped-envelope SN progenitors with initial mass estimates lower than 25 M ⊙ are found; they are thought to be the result of binary progenitors. Confirming previous studies, these results support the notion that core-collapse SN progenitors cannot arise from single-star channels only, and both single and binary channels are at play in the production of core-collapse SNe. Near-infrared IFS suggests that multiple stellar populations with different ages may be present in some of the SN sites. As a consequence, there could be a non-negligible amount of contamination from old populations, and therefore the individual age estimates are effectively lower limits.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Molecular dynamics simulation of Coulomb explosion, melting and shock wave creation in silicon after an ionization pulse

Strong electronic stopping power of swift ions in a semiconducting or insulating substrate can lead to localized electron stripping. The subsequent repulsive interactions among charged target atoms can cause Coulomb explosion. Using molecular dynamics simulation, we simulate Coulomb explosion in silicon by introducing an ionization pulse lasting for different periods, and at different substrate temperatures. We find that the longer the pulse period, the larger the melting radius. The observation can be explained by a critical energy density model assuming that melting required thermal energy density is a constant value and the total thermal energy gained from Coulomb explosion is linearly proportional to the ionization period. Our studies also show that melting radius is larger at higher substrate temperatures. The temperature effect is explained due to a longer structural relaxation above the melting temperature at original ionization boundary due to lower heat dissipation rates. Furthermore, simulations show the formation of shock waves, created due to the compression from the melting core.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Influence of emission threshold of explosive emission cathodes on current waveform in foilless diodes

The emission threshold of explosive emission cathodes (EECs) is an important factor for beam quality. It can affect the explosive emission delay time, the plasma expansion process on the cathode surface, and even the current amplitude when the current is not fully space-charge-limited. This paper researches the influence of the emission threshold of an annular EEC on the current waveform in a foilless diode when the current is measured by a Rogowski coil. The particle-in-cell simulation which is performed under some tolerable and necessary simplifications shows that the long explosive emission delay time of high-threshold cathodes may leave an apparent peak of displacement current on the rise edge of the current waveform, and this will occur only when the electron emission starts after this peak. The experimental researches, which are performed under a diode voltage of 1 MV and a repetitive frequency of 20 Hz, demonstrate that the graphite cathode has a lower emission threshold and a longer lifetime than the stainless steel cathode according to the variation of the peak of displacement current on the rise edge of the current waveform.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Radiation-stimulated explosive evaporation and burning of hydrogen droplets in hot aerosol mixtures

We present results of analytical and numerical investigation of explosive evaporation and burning scenarios of hydrogen droplets in hydrogen/oxygen aerosols. The following two scenarios have been elucidated. The first scenario, corresponding to sufficiently large droplets, is characterized by three stages: (i) an essentially homogeneous heating of a droplet to a near-critical temperature by IR radiation from the hot gas; (ii) explosive evaporation; and (iii) burning of hydrogen cloud formed by evaporation. The second scenario, corresponding to small droplets, differs in that a droplet is heated mainly by thermal conduction from the hot gas. The heating is accompanied by evaporation which can become explosive at the final stage of evaporation. The crossover droplet size separating the two scenarios is calculated. Conservative finite-difference numerical analysis is used to explore the predicted scenarios and verify analytical estimates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Embedded fiber Bragg grating pressure measurement during thermal ignition of a high explosive

A high-speed fiber Bragg grating based pressure-only measurement is reported for the high explosive PBXN-9 under thermal initiation conditions. During exothermic thermal runaway, an explosion rise time of 500 μs reaching a peak pressure of 660 MPa is measured. Lastly, the approach offers a direct measure pressure diagnostic useful for quantifying reaction violence for high explosive chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Explosive attractor solutions to a universal cubic delay equation

New explosive attractor solutions have been found in a universal cubic delay equation that has been studied in both the plasma and the fluid mechanics literature. Through computational simulations and analytic approximations, it is found that the oscillatory component of the explosive mode amplitude solutions are described through multi-frequency Fourier expansions with respect to a pseudo-time variable. The spectral dependence of these solutions as a function of a system parameter, ϕ, is studied. The mode amplitude that is described in the explosive regime has two main features: a well-known envelope (t0−t)−5/2, with t0 the blow-up time of the amplitude, and a spectrum of discrete oscillations with ever-increasing frequencies, which may give experimental information about the properties of a system's equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Photodissociation of aligned CH3I and C6H3F2I molecules probed with time-resolved Coulomb explosion imaging by site-selective extreme ultraviolet ionization

We explore time-resolved Coulomb explosion induced by intense, extreme ultraviolet (XUV) femtosecond pulses from a free-electron laser as a method to image photo-induced molecular dynamics in two molecules, iodomethane and 2,6-difluoroiodobenzene. At an excitation wavelength of 267 nm, the dominant reaction pathway in both molecules is neutral dissociation via cleavage of the carbon–iodine bond. This allows investigating the influence of the molecular environment on the absorption of an intense, femtosecond XUV pulse and the subsequent Coulomb explosion process. We find that the XUV probe pulse induces local inner-shell ionization of atomic iodine in dissociating iodomethane, in contrast to non-selective ionization of all photofragments in difluoroiodobenzene. The results reveal evidence of electron transfer from methyl and phenyl moieties to a multiply charged iodine ion. In addition, indications for ultrafast charge rearrangement on the phenyl radical are found, suggesting that time-resolved Coulomb explosion imaging is sensitive to the localization of charge in extended molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Internal sub-sonic burning during an explosion viewed via dynamic X-ray radiography

In this study, we observe internal convective and conductive burn front propagation and solid consumption subsequent to thermal ignition for plastic bonded formulations of the solid organic secondary explosives octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene. This work describes x-ray radiographic diagnostics enabling the study of solid density in a fully encased explosive during internal burning subsequent to ignition. Finally, the result of this study is the ability to directly observe and measure rates of energy release during a thermal explosion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗