Strong-Field-Induced Coulomb Explosion Imaging of Tribromomethane
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
SEARCH · Engineering Papers
Results for “molecular explosives”
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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Distinguishing the XUV-induced Coulomb explosion dynamics of iodobenzene using covariance analysis
The primary and secondary fragmentation dynamics of iodobenzene following its ionization at 120 eV were determined using three-dimensional velocity map imaging and covariance analysis. Site-selective iodine 4d ionization was used to populate a range of excited polycationic parent states, which primarily broke apart at the carbon-iodine bond to produce I+ with phenyl or phenyl-like cations (C n H x + or C n H, with n = 1 – 6 and x = 1 – 5). The molecular products were produced with varying degrees of internal excitation and dehydrogenation, leading to stable and unstable outcomes. This further allowed the secondary dynamics of C 6 H x 2+ intermediates to be distinguished using native-frame covariance analysis, which isolated these processes in their own centre-of-mass reference frames. Furthermore, the mass resolution of the imaging mass spectrometer used for these measurements enabled the primary and secondary reaction channels to be specified at the level of individual hydrogen atoms, demonstrating the ability of covariance analysis to comprehensively measure the competing fragmentation channels of aryl cations, including those involving intermediate steps.
74 ATOMIC AND MOLECULAR PHYSICS↗
Precision Synthesis of Conjugated Polymer Films by Surface-Confined Stepwise Sonogashira Cross-Coupling
Thin films of poly(arylene ethynylene)-conjugated polymers, including low-energy-gap donor–acceptor polymers, can be prepared via stepwise polymerization utilizing surface-confined Sonogashira cross-coupling. This robust and efficient polymerization protocol yields conjugated polymers with a precise molecular structure and with nanometer-level control of the organization and the uniform alignment of the macromolecular chains in the densely packed film. In addition to high stability and predictable and well-defined molecular organization and morphology, the surface-confined conjugated polymer chains experience significant interchain electronic interactions, resulting in dominating intermolecular π-electron delocalization which is primarily responsible for the electronic and spectroscopic properties of polymer films. The fluorescent films demonstrate remarkable performance in chemosensing applications, showing a turn-off fluorescent response on the sub-ppt (part per trillion) level of nitroaromatic explosives in water. This unique sensitivity is likely related to the enhanced exciton mobility in the uniformly aligned and structurally monodisperse polymer films.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Review of the Effects of Polymer Binder Properties on Microstructure and Irreversible Volume Growth of Plastic Bonded Explosives Formulations
The rational design of effective polymeric binders for the formulation of plastic-bonded explosives (PBX) is challenging due to their inherent compositional complexity. The composites comprise irregularly shaped energetic material (EM) powders coated with low weight fractions of polymer via non-equilibrium processes such as slurry coating. Defects can deleteriously affect PBX stability and performance: nano- to micrometer-scale voids can act as loci for hot spots, lowering deflagration and detonation temperatures in unpredictable ways. Furthermore, some nominally desirable polymer properties are at odds with each other: e. g. good flow characteristics are desirable for coating and adhesion, but mechanical stiffness is needed to prevent deformation and cracking of PBX under mechanical stress. Good binder adhesion is critical, but the best means to predict and measure adhesion in PBX is not obvious. Experimental methods of determining binder adhesion on model surfaces may not capture polymer structural configurations relevant to deposition during coating. Molecular dynamics-based computational models have predicted key observables in PBX formulation, suggesting that they may be powerful tools for binder selection. In this review, primarily recent (~2006 and later) literature on polymeric binders for insensitive HE (IHE) is surveyed. We focus on how binder properties influence observable PBX properties as resistance to irreversible volume growth and void formation in PBX formulations mainly (but not exclusively) featuring 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as the EM (e. g. PBX 9502, LX-17 and others). Conclusions from these studies yield useful guidelines for choosing HE binder candidates, as well as for the general design of highly-filled polymer composite materials. Finally, studies describing challenges in PBX formulation with the newer and more energetically dense high explosive, LLM-105, will be discussed.
adhesion↗
Clinkerless ultra-high strength concrete based on alkali-activated slag at high temperatures
This work investigates the degradation mechanisms of clinkerless alkali-activated slag based ultra-high strength concrete (AAS-UHSC) upon exposure to high temperatures up to 800 °C. The heat-induced mechanical, mineralogical, molecular, microstructural, and pore structure alterations of AAS-UHSC prepared with various activator types, water-to-powder ratios, and fiber incorporation are studied. The results demonstrate the beneficial roles of potassium incorporation on improving the thermal stability and integrity of AAS-UHSC, via suppressing deleterious crystallization and transformation of aluminosilicate phases at high temperature. In contrast to Portland cement clinker-based UHSC, no sign of explosive spalling is observed in AAS-UHSC, likely due to the presence of microcracks that enhance the pore network connectivity. The mechanical degradation of AAS-UHSC at high temperature below 600 °C is resulted from dehydration and decomposition of phases and consecutive thermal cracking, together with enlarged porosity and coarsened pore structure. As the temperature rising to 800 °C, crystallization and transformation of phases, as well as formation of porous microstructure, considerably aggravate the mechanical degradation of AAS-UHSC. In contrast to the thermal damage mitigation by polymeric fibers in conventional UHSC, the fiber incorporation has little positive impact on the thermal resistance of AAS-UHSC.
36 MATERIALS SCIENCE↗
Ultra-Fast High-Precision Metallic Nanoparticle Synthesis using Laser-Accelerated Protons
Laser-driven proton acceleration, as produced during the interaction of a high-intensity (I > 1 × 10 18 W/cm 2 ), short pulse (<1 ps) laser with a solid target, is a prosperous field of endeavor for manifold applications in different domains, including astrophysics, biomedicine and materials science. These emerging applications benefit from the unique features of the laser-accelerated particles such as short duration, intense flux and energy versatility, which allow obtaining unprecedented temperature and pressure conditions. In this paper, we show that laser-driven protons are perfectly suited for producing, in a single sub-ns laser pulse, metallic nanocrystals with tunable diameter ranging from tens to hundreds of nm and very high precision. Our method relies on the intense and very quick proton energy deposition, which induces in a bulk material an explosive boiling and produces nanocrystals that aggregate in a plasma plume composed by atoms detached from the proton-irradiated surface. The properties of the obtained particles depend on the deposited proton energy and on the duration of the thermodynamical process. Suitably controlling the irradiated dose allows fabricating nanocrystals of a specific size with low polydispersity that can easily be isolated in order to obtain a monodisperse nanocrystal solution. Molecular Dynamics simulations confirm our experimental results.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
r-Process Radioisotopes from Near-Earth Supernovae and Kilonovae
The astrophysical sites where r-process elements are synthesized remain mysterious: it is clear that neutron star mergers (kilonovae (KNe)) contribute, and some classes of core-collapse supernovae (SNe) are also possible sources of at least the lighter r-process species. The discovery of 60Fe on the Earth and Moon implies that one or more astrophysical explosions have occurred near the Earth within the last few million years, probably SNe. Intriguingly, 244 Pu has now been detected, mostly overlapping with 60 Fe pulses. However, the 244 Pu flux may extend to before 12 Myr ago, pointing to a different origin. Here, motivated by these observations and difficulties for r-process nucleosynthesis in SN models, we propose that ejecta from a KN enriched the giant molecular cloud that gave rise to the Local Bubble, where the Sun resides. Accelerator mass spectrometry (AMS) measurements of 244 Pu and searches for other live isotopes could probe the origins of the r-process and the history of the solar neighborhood, including triggers for mass extinctions, e.g., that at the end of the Devonian epoch, motivating the calculations of the abundances of live r-process radioisotopes produced in SNe and KNe that we present here. Given the presence of 244 Pu, other r-process species such as 93 Zr, 107 Pd, 129 I, 135 Cs, 182 Hf, 236 U, 237 Np, and 247 Cm should be present. Their abundances and well-resolved time histories could distinguish between the SN and KN scenarios, and we discuss prospects for their detection in deep-ocean deposits and the lunar regolith. We show that AMS 129 I measurements in Fe–Mn crusts already constrain a possible nearby KN scenario.
79 ASTRONOMY AND ASTROPHYSICS↗
Oxadiazole-based Heterocycles as Building Block for Material Property Control: Design, Synthesis, and Characterization of 3,4-Bis(3-(4-nitro-1,2,5-oxadiazol-3-yl)- 1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole (LLM-210)
This paper presents an approach to novel oxadiazole-based melt-castable energetic material, LLM-210. Used in pour-in process and 3D printing, melt-castable energetic materials (MCEM) must possess required physical and safety properties of industry-standard energetic materials, also a narrow range of melting point between 80-100 °C. Melting point is difficult to accurately predict, therefore, searching for MCEM is challenging. 3,4-Bis(5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol3-yl)-1,2,5-oxadiazole (LLM-205), composed of five-oxadiazole rings allied via carbon-carbon bonds, was selected as new MCEM candidate. The target molecule was synthesized and characterized, showing a density of 1.807g/cm3 ; thermal decomposing temperature at 299 °C; and insensitive to external stimuli, but the melting point of 104 °C was out of the rang. Based on the molecular properties and ab initio calculations, 3,4-bis(3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl)- 1,2,5-oxadiazole (LLM-210), an isomer of LLM-205, was designed and synthesized from a different way. LLM-210 was characterized as MCEM, possessing melting point of 87 °C; density of 1.812 g/cm3 ; and exothermally decomposing temperature at 314 °C; being insensitive to external stimuli. In this study, the relationship of molecular structure to properties of LLM-205 and LLM-210 based on the results of Density Functional Theory (DFT) and X-ray crystallographic analysis is also briefly discussed.
Chemistry - Chemical explosives↗
Comparison of atomized mass and crater volume in laser ablation
The extent and dynamics of laser ablation are typically studied using crater imaging or by invoking the relationship between atomic emission and the mass removed. The former is a static view of a dynamic process and requires the accumulation of multiple shots in one location. The latter is complex and not absolute without calibration of the optical system with a standard of spectral radiance. We measure the mass of the atomized plume by laser atomic-absorption spectroscopy at 2 µs without external mass calibration; mass uncertainty in laser-ablation atomic absorption spectroscopy (LA-AAS) results from uncertainties in line area fitting, tabulated oscillator strengths, and partition functions as well as a <10% underrepresentation of the mass due to treating the plasma as a single thermodynamic equilibrium. The LA-AAS-measured mass pertains to the atoms in the probed charge states and does not include condensed or molecular species. The ablation efficiency at 300 mbar of helium varies significantly between the two focusing conditions used. A comparison of crater-derived masses and LA-AAS masses suggests that more defocused ablation may result in significant redeposition of material in the crater, distorting the conclusions from drilling studies and crater imaging. More focused ablation conditions result in crater-derived masses that exceed those measured with LA-AAS and suggest melt expulsion or phase explosion.
Merten, Jonathan [Arkansas State University, Jones↗
A Laboratory-driven Multiscale Investigation of X-Ray Induced Mass Loss and Photochemical Evolution in Cosmic Carbon and Silicate Dust
We present the results of an integrated laboratory and modeling investigation into the impact of stellar X-rays on cosmic dust. Carbonaceous grains were prepared in a cooled (< 200 K) supersonic expansion from aromatic molecular precursors, and were later irradiated with 970 eV X-rays. Silicate (enstatite) grains were prepared via laser ablation, thermally annealed, and later irradiated with 500 eV X-rays. Infrared spectra of the 3.4 μm band of the carbon sample prepared with benzene revealed 84% ± 5% band area loss for an X-ray dose of 5.2 x 10 23 eV.cm -2 . Infrared spectra of the 8 -12 μm Si-O band of the silicate sample revealed band area loss up to 63% ± 5% for doses of 2.3 x 10 23 eV.cm -2 . A hybrid Monte Carlo particle trajectory approach was used to model the impact of X-rays and ensuing photoelectrons, Auger and collisionally ionized electrons through the bulk. As a result of x-ray ionization and ensuing Coulomb explosions on surface molecules, the calculated mass loss is 60% for the carbonaceous sample and 46% for the silicate sample, within a factor of 2 of the IR band loss, supporting an X-ray induced mass-loss mechanism. We apply the laboratory X-ray destruction rates to estimate the lifetimes of dust grains in protoplanetary disks surrounding 1 M ⊙ and 0.1 M ⊙ G and M stars. In both cases, X-ray destruction timescales are short (a few million years) at the disk surface, but are found to be much longer than typical disk lifetimes (≳10 Myr) over the disk bulk.
79 ASTRONOMY AND ASTROPHYSICS↗
Heat transfer in water under laser heating through fibres for endovenous laser coagulation
We report the results of studying heat transfer in water heated by a cw laser with wavelengths of 1.55 and 1.94 μm through optical fibres with end-face and radial outputs. It is shown that, depending on the power and wavelength of the radiation, heat transfer is implemented via convection, bubble boiling, or explosive boiling and occurs asymmetrically, mainly in the forward − upward direction for the fibre with the end-face output and upward for the radial output. (laser medicine)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Influence of Carbon-Nitride Dot-Emitting Species and Evolution on Fluorescence-Based Sensing and Differentiation
Carbon dots have attracted widespread interest for sensing applications based on their low cost, ease of synthesis, and robust optical properties. We investigate structure–function evolution on multiemitter fluorescence patterns for model carbon-nitride dots (CNDs) and their implications on trace-level sensing. Hydrothermally synthesized CNDs with different reaction times were used to determine how specific functionalities and their corresponding fluorescence signatures respond upon the addition of trace-level analytes. Archetype explosives molecules were chosen as a testbed due to similarities in substituent groups or inductive properties (i.e., electron withdrawing), and solution-based assays were performed using ratiometric fluorescence excitation–emission mapping (EEM). Analyte-specific quenching and enhancement responses were observed in EEM landscapes that varied with the CND reaction time. We then used self-organizing map models to examine EEM feature clustering with specific analytes. Finally, the results reveal that interactions between carbon-nitride frameworks and molecular-like species dictate response characteristics that may be harnessed to tailor sensor development for specific applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Vapor-Phase Aggregation of Cerium Oxide Nanoparticles in a Rapidly Cooling Plasma
Local conditions, such as temperature and oxygen availability, have a pronounced effect on the formation and evolution of fallout following a nuclear explosion. While the behavior of nuclear-relevant materials such as uranium has begun to be explored under a wider range of environments, little is known about the behavior of plutonium. Here, using cerium as a surrogate, we track the vapor-phase aggregation of cerium oxide nanoparticles created in a plasma flow reactor under conditions of controlled temperature at two different oxygen fugacities. In situ optical emission spectroscopy is used to measure the variations in the spectral intensity of atomic and molecular species with temperature and oxygen content. We find that the relative rate of gas-phase oxidation of cerium is highly dependent on both temperature and local redox conditions within the flow reactor, to the extent that doubling the oxygen availability effectively doubles the amount of vapor-phase cerium monoxide at high temperatures (>2000 K). Condensed cerium oxide nanoparticles are also collected and analyzed ex situ via transmission electron microscopy and grazing-incidence small-angle X-ray scattering to determine their elemental composition, crystal structure, and size distribution. The size and morphology of the condensed nanoparticles are independent of local redox conditions, forming the same crystal type with the same size distribution regardless of oxygen availability. Postcondensation particle evolution, however, is found to be predominantly driven by temperature, with the average particle size increasing as particles cool and subsequently aggregate. These results expand our understanding of the chemical and physical behavior of refractory oxides that form during the early stages of fallout formation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Universal and versatile morphology engineering via hot fluorous solvent soaking for organic bulk heterojunction
After explosive growth of efficiency in organic solar cells (OSCs), achieving ideal morphology of bulk heterojunction remains crucial and challenging for advancing OSCs into consumer market. Herein, by utilizing the amphiphobic nature and temperature-dependent miscibility of fluorous solvent, hot fluorous solvent soaking method is developed to optimize the morphology with various donor/acceptor combinations including polymer/small-molecule, all-polymer and all-small-molecule systems. By immersing blend film into hot fluorous solvent which is utilized as liquid medium with better thermal conductivity, the molecular reorganization is accelerated. Furthermore, fluorous solvent can be miscible with the residue of chloroform and chloronaphthalene above upper critical solution temperature. This mixed solvent diffuses around inside the active layer and selectively promotes molecular reorganization, leading to optimized morphology. Compared to widely-used thermal annealing, this approach processed under mild conditions achieves superior photovoltaic performance, indicating the practicality and universality for morphological optimization in OSCs as well as other optoelectronic devices.
14 SOLAR ENERGY↗
Nucleosynthesis and observation of the heaviest elements
Abstract The rapid neutron capture or ‘ r process’ of nucleosynthesis is believed to be responsible for the production of approximately half the natural abundance of heavy elements found on the periodic table above iron (with proton number $$Z=26$$ Z = 26 ) and all of the heavy elements above bismuth ( $$Z=83$$ Z = 83 ). In the course of creating the actinides and potentially superheavies, the r process must necessarily synthesize superheavy nuclei (those with extreme proton numbers, neutron numbers or both) far from isotopes accessible in the laboratory. Many questions about this process remain unanswered, such as ‘where in nature may this process occur?’ and ‘what are the heaviest species created by this process?’ In this review, we survey at a high level the nuclear properties relevant for the heaviest elements thought to be created in the r process. We provide a synopsis of the production and destruction mechanisms of these heavy species, in particular the actinides and superheavies, and discuss these heavy elements in relation to the astrophysical r process. We review the observational evidence of actinides found in the Solar system and in metal-poor stars and comment on the prospective of observing heavy-element production in explosive astrophysical events. Finally, we discuss the possibility that future observations and laboratory experiments will provide new information in understanding the production of the heaviest elements.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials: Part II Resveratrol Exemplar
This SAND report summarizes work supported by an Engineering Sciences Research Foundation (ESRF) Lab Directed Research and Development (LDRD) project entitled “Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials.” This SAND report is written in two parts with Part 1 discusses recrystallization of our explosive exemplar and Part 2 summarizing our work with recrystallization of resveratrol. We have studied resveratrol recrystallization with a multiscale approach combining experiments, modeling and simulation. At the single crystal scale, microscopy experiments illuminate crystal time-dependent growth rates using advanced image analysis. Bench scale experiments were carried out to look at growth of multiple particles in a small reactor creating thousands of particles and analyzing the results with microscopy and μCT. For the modeling we combine kinetic Monte Carlo (kMC) models with subscale information from density functional theory (DFT) or molecular dynamics. This work is discussed in Part 1 and can also be found in a paper from the project discussing a coarse-grained kMC model specifically developed for resveratrol. For well-mixed systems, we have population balance equations (PBE) linked with species mass conservation forming a set of ordinary differential equations that can be solved quickly. For more complicated geometries, such as the vat crystallization used throughout the complex, a coupled computational fluid dynamic (CFD)/PBE method was developed to account for gradients in temperature and concentration and differences in crystallization rates throughout the domain. These simulations are more complex and require high performance computing. We present results for two cases: 5% seed fast cool with parameters fit to the well-mixed case and 5% seed slow cool using the same parameters. We show reasonable agreement with experiments though are particles are significantly larger than the experiments.
36 MATERIALS SCIENCE↗
ALARA Review for Venting of Flanged Tritium Waste Containers (FTWCs) at TA-54
This project will vent headspace hydrogen and oxygen from specialized high-pressure storage vessels called flanged tritium waste containers (FTWCs). There are four of these containers located in Los Alamos National Laboratory’s (LANL’s) Technical Area 54 (TA-54), Building 1028. This building is in the southwest corner of LANL’s Material Disposal Area G. The vented headspace gas is expected to contain tritium in the form of water vapor, elemental hydrogen or a combination of both. The venting operation is expected to take place in 2025. There will be a series of operational readiness reviews prior to venting activities commencing. The FTWCs at TA-54 contain tritium-contaminated metal parts and molecular sieve media, which is a pebble-like material used to absorb water vapor from the air. This molecular sieve media inside the FTWCs is contained in metal canisters, along with some loose media material in bags. Over time, tritiated water vapor that had been adsorbed onto the media can become liberated into the FTWC headspace gas. Radiolysis can cause separation of the water vapor into its hydrogen and oxygen components, resulting in the potentially hazardous gas mixture within the FTWC. LANL has determined that continued tritium storage in these containers can pose an unsafe condition due to possible hydrogen and oxygen gas buildup within the FTWCs with a potential for explosion if sparks are generated within the FTWCs. To mitigate this hazard, the FTWCs will be stabilized by venting them in-place to remove hazardous gases.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Genomic fingerprints of the world’s soil ecosystems
Despite the explosion of soil metagenomic data, we lack a synthesized understanding of patterns in the distribution and functions of soil microorganisms. These patterns are critical to predictions of soil microbiome responses to climate change and resulting feedbacks that regulate greenhouse gas release from soils. To address this gap, we assay 1,512 manually curated soil metagenomes using complementary annotation databases, read-based taxonomy, and machine learning to extract multidimensional genomic fingerprints of global soil microbiomes. Our objective is to uncover novel biogeographical patterns of soil microbiomes across environmental factors and ecological biomes with high molecular resolution. We reveal shifts in the potential for (i) microbial nutrient acquisition across pH gradients; (ii) stress-, transport-, and redox-based processes across changes in soil bulk density; and (iii) greenhouse gas emissions across biomes. We also use an unsupervised approach to reveal a collection of soils with distinct genomic signatures, characterized by coordinated changes in soil organic carbon, nitrogen, and cation exchange capacity and in bulk density and clay content that may ultimately reflect soil environments with high microbial activity. Genomic fingerprints for these soils highlight the importance of resource scavenging, plant-microbe interactions, fungi, and heterotrophic metabolisms. Across all analyses, we observed phylogenetic coherence in soil microbiomes—more closely related microorganisms tended to move congruently in response to soil factors. Collectively, the genomic fingerprints uncovered here present a basis for global patterns in the microbial mechanisms underlying soil biogeochemistry and help beget tractable microbial reaction networks for incorporation into process-based models of soil carbon and nutrient cycling.
59 BASIC BIOLOGICAL SCIENCES↗