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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Scaling Analysis of Post-Detonation Mixing With Detailed Chemical Kinetics

This report documents a scaling study of hemispherical pentaerythritol tetranitrate explosives detonated in ambient air. The focus is on the mixing layer and evolution of the chemical species. The HyBurn code developed at the University of Florida is used to simulate center initiated 12, 38, 120, and 1200 mm diameter charges. The results show blast structures commonly found in the literature. Azimuthal averaging is used to radially average the flow variables to get mean values. The charges exhibit self-similar behavior at early times in a primarily gas dynamic regime, but discrepancies between the scales form at later times due to the finite rate chemistry. The turbulent mixing layer is calculated and used to define a region to conditionally average by mixture fraction. The results of the conditional averages imply a transition from a kinetic-limited regime to a mixing-limited regime with increasing scale. The scaling of the total heat release rate confirms an early time gas dynamic regime, and a later time regime where mixing and chemistry becomes impactful.

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

Generative modeling enables molecular structure retrieval from Coulomb explosion imaging

Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately controlling femtochemistry. A key approach to tackle this challenging task is Coulomb explosion imaging, which benefited decisively from recently emerging high-repetition-rate X-ray free-electron laser sources. With this technique, information on the molecular structure is inferred from the momentum distributions of the ions produced by the rapid Coulomb explosion of molecules. Retrieving molecular structures from these distributions poses a highly non-linear inverse problem that remains unsolved for molecules consisting of more than a few atoms. Here, we address this challenge using a diffusion-based Transformer neural network. We show that the network reconstructs unknown molecular geometries from ion-momentum distributions with a mean absolute error below one Bohr radius, which is half the length of a typical chemical bond.

Artificial Intelligence (cs.AI)↗
DOE OSTI2020

Chemical Fractionation is not a Constant: Revisiting Bomb Vapor Chemistry

The debris produced by a nuclear explosion forms a hazard to response, can serve as a record used to interpret the event, and may persist in the environment necessitating long term management. Hence, understanding the radiochemical inventory of nuclear debris remains an important area of study, particularly the behavior and resulting distribution of actinides and fission products. Despite formation in a high energy environment, it has been recognized for decades that the chemical and isotopic composition of debris rarely, if ever, captures a homogenized blend of the bomb products. Instead, during cooling and debris formation, a variety of chemical processes cause separation of the different constituents. This process of chemical fractionation creates debris with a variety of different radionuclide inventories. Here we provide an overdue re-examination of our historic basis for understanding chemical fractionation in nuclear explosions through the context of new characterization of a large set of historical nuclear test data. Finally, we then discuss the implications of our findings for advancing models of radionuclide distribution and postdetonation chemical fractionation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Novel method to control explosive shock sensitivity: A mesoscale study to understand the effect of thermally expandable microsphere (TEM) inclusions in high explosives (HE) microstructure

When the void content and/or void structure of a high explosive (HE) is altered by some means (i.e., bulk heating or mechanical damage), the shock initiation behavior of the material changes. The ability to precisely predict the change in shock sensitivity after an HE has undergone microstructural changes is a crucial capability in multi-scale reactive flow models. Here, we utilize thermally expandable microspheres (TEMs) as a dopant in a polymer bonded explosive (PBX) matrix to alter the shock initiation properties in a controlled fashion. Here, using a mesoscale modeling approach, we evaluated how a single TEM (before and after thermal expansion) behaves under shock compression, as well as how the matrix PBX in the direct vicinity of the TEM is affected. We first examined the effect of an unexpanded TEM in the explosive matrix and found that its presence does not significantly perturb the bulk flow and by extension will not affect bulk sensitivity. Next, we examined the effect of an expanded TEM and found that its presence significantly perturbs the flow via hydrodynamic jetting, which causes a secondary shock wave with a strength that exceeds that of the incident wave. Finally, we showed that this secondary shock interacts with the downstream porosity to ignite a larger fraction of the overall pore volume, commensurate with the secondary shock strength and the affected volume, increasing the global (bulk) shock sensitivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Modeling of Thermal Decomposition of TATB-Based Explosive for Safety Analysis

We investigate and model the cook-off behavior of LX-17 to understand the response of explosive systems in abnormal thermal environments. Decomposition has been explored via conventional ODTX (One-Dimensional Time-to-eXplosion), PODTX (ODTX with pressure-measurement), TGA (Thermo-Gravimetric Analysis), and DSC (Differential Scanning Calorimetry) experiments under isothermal and ramped temperature profiles. The data were used to fit reaction rate parameters for proposed schemes in an ALE3D computational model. This model includes chemical reactions, thermo- and hydro-dynamics, and material properties, including thermal expansion, compressibility, and strength. These parameterizations were carried out utilizing a Python evolutionary optimization method on LLNL’s high-performance computing clusters. Additional experiments are being developed to further characterize and monitor decomposition intermediates to improve the model. Once experimentally validated, this model will be scalable to several applications involving LX-17. Furthermore, the optimization methodology developed herein should be applicable to other high explosive materials.

Chemistry - Chemical explosives↗
DOE OSTI2020

Post-Calibration Uncertainty Analysis for Travel Times at a Naval Weapons Industrial Reserve Plant

The Naval Weapons Industrial Reserve Plant (NWIRP) in McGregor, Texas began manufacturing explosives in 1980 and several hazardous chemicals were discovered in lakes and streams surrounding the site in 1998. Contaminants traveled to local lakes and streams much faster than initially predicted. This research estimated contaminant travel times and identified locations where monitoring wells should be installed to yield the greatest reductions in uncertainties in travel-time predictions. To this end, groundwater and particle-tracking models for NWIRP site were built to predict hydraulic heads and contaminant travel times. Next, parameter (hydraulic conductivities) uncertainties, parameter identifiabilities, observation (hydraulic heads) worth, and predictive (contaminant travel times) uncertainties were quantified. Parameter uncertainties were reduced by up to 92%; a total of 19 of 158 parameters were at least moderately identifiable; travel-time uncertainties were reduced up to 92%. Additionally, travel-time predictions and post-calibration parameter distributions were generated using the null-space Monte Carlo (NSMC) technique. NSMC predicted that conservative tracers exited the flow system within a year, which matches with field data. Finally, an observations-worth analysis found that additional 11 more measurements would reduce travel-time uncertainties by factors from 1.04 to 4.3 over existing data if monitoring wells were installed at the suggested locations.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Possibility to Identify the Contributions from Collapsars, Supernovae, and Neutron Star Mergers from the Evolution of the r-process Mass Abundance Distribution

We study the evolution of rapid neutron-capture process (r-process) isotopes in the galaxy. We analyze relative contributions from core-collapse supernovae (CCSNe), neutron star mergers, and collapsars under a range of astrophysical conditions and nuclear input data. Here we show that, although the r-process in each of these sites can lead to a similar (universal) elemental distribution, the detailed isotopic abundances can differ from one site to another. These differences may allow for the identification of which sources contributed to the early evolution of r-process material in the galaxy. Our simulations suggest that the early evolution was dominated by CCSNe and collapsar r-process nucleosynthesis. This conclusion may be testable if the next generation of observatories can deduce isotopic r-process abundances.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Prioritizing Countries by Concern Regarding Access to Weapons of Mass Destruction Materials

This article presents a global prioritization methodology that evaluates the relative risks of non-state actor acquisition of materials that could be used in chemical, biological, radiological, nuclear and high explosive Weapons of Mass Destruction (WMD) from the country’s relevant infrastructure. Prioritization is based on three domains: 1. Assessing relative scale of materials in each country, 2. The country’s corresponding security posture, and 3. The presence of threat actors. The output is a list of countries prioritized from greatest risk to least. Rather than providing an overall 1 to N ranking, however, the results are placed into tiers based upon their natural groupings within the three domains. The countries in the highest tiers are flagged as potential US national security concern; those scoring in the middle and at the bottom are flagged as posing lower US national security concern. A systematic approach assesses each country by leveraging many disciplines, such as risk and decision analysis, as well as expert judgement. A quantitative value model based on Multi-Attribute Value Theory (MAVT) organizes the objectives scoring criteria into a value tree using lessons learned from previous studies, published literature, and expert judgement. The article presents the prioritization categories and corresponding value model scoring criteria to include measurement type, weight, range, and value preference. Country names and data are notional in order to share the details on the underlying methodology and model without identification of actual security risks. A deliberative process addresses factors external to the model and scrutinizes inputs, methodology, model, and results.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2026

Single-particle chemical analysis reveals organic-rich detonation soot products

The detonation of high explosives produces a wide variety of particulate matter (PM) with distinct properties, not all of which are traditionally studied for chemical composition, formation processes, and forensic applications. We report particle-resolved measurements of Composition B detonation soot using soot particle aerosol mass spectrometry (SP-AMS), identifying carbonaceous species and metals not previously characterized on a single-particle basis. Results are combined with scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDS) to enhance source-dependent signatures. Black carbon, including graphitic carbon and detonation nanodiamonds, contributed 50.5-71.4% of PM 2.5 mass, while 22.5-43.4% was non-refractory organic carbon, a previously overlooked component that exhibited a complex and varying composition. Detonations were performed with and without PMMA confinement and under steady and overdriven conditions. Distinct particles enriched with polycyclic aromatic hydrocarbons (PAHs) were observed in experiments utilizing confinement, with quantities dependent on manufacturing method. SEM-EDS validated SP-AMS findings of metals internally mixed with carbonaceous species and extended the particle size range to 100 µm. This work makes detecting non-refractory organics using single-particle techniques more feasible for detonation forensics and understanding high-energy soot formation. While this analysis uses offline sample collection, SP-AMS could be deployed for in-situ measurements of detonation PM 2.5 transported in the atmosphere.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Solids Loading Aqueous Slurry Formation of Corn Stover Before Pretreatment in a Fed-batch Bioreactor

With the increase on population the world will depend on renewable sources to meet the increasingly energy needs. Use of lignocellulosic biomass as a renewable source has been proven efficient for conversion to cellulosic ethanol and capable of contributing to achieve the threshold on energy demand while reducing greenhouse gases in 90% when compared with fossil fuels (Wang et al., 2007, 2012). However, the processing of biomass encounters limitations in feeding and flow within biorefineries due to the system plugging by compaction and slurry high yield stress, preventing transport of biomass materials and in some cases unexpected plant shutdowns that results in high operational costs (dos Santos et al., 2021; Ximenes et al., 2021). Different solutions for biomass handling and slurry formation from densified materials like pellets have been studied. Cellulosic biomass residues are typically processed in pretreatment reactors to which acid or base is added (Humbird et al., 2002). Other pretreatments such as liquid hot water (LHW) and steam explosion that act without the addition of chemicals use pressures above the saturation vapor of water, to disrupt biomass structure (Ruiz et al., 2021). Although these methods are widely known, the use of pretreatments like acid digestion and LHW present challenges like waste disposal and could be energy inefficient (Mosier et al., 2005). Alternatively other approaches like enzymatic liquefaction have been applied for biomass transformation into slurries with promising results and without the use of pretreatments (dos Santos et al., 2021). Nevertheless, enzymatic liquefaction implementation faces difficulties due to the recalcitrant properties of biomass, its variability, and the release of enzyme inhibitors. While it has been proven that chemical composition properties in biomass have effects on enzyme inhibition (Huang et al., 2022; Kim et al., 2011; Zhai et al., 2018), hindering the efficiency of the liquefaction, not ample research has been conducted in understanding the physical properties as particle size, porosity, water adsorption retention and their effect in the ability to form a slurry at high solids concentration (Yan et al., 2020). In order to improve lignocellulosic biomass handling and formation of biomass slurries, enzyme assisted liquefaction for slurry creation from corn stover at solids loadings up to 30% is reported in this work. Two different kinds of biomass (pelleted corn stover and cobs) were liquefied in a fed-batch process using commercial enzymes Celluclast 1.5L or Ctec-2 at 1FPU or 3 FPU per gram of dry solids in 10 mM sodium citrate buffer solution (pH 4.8). Pellets were fed into a 1 L stirred bioreactor according to a predefined fed-batch protocol over the first 5 hours until reaching 30% of solids loading. After 6, 24 and 96 hours, samples were taken and characterized with respect to their sugar composition, rheology and water absorption. Successful slurry creation with dramatically reduced yield stress was achieved for corn stover for both assessed enzymes. Yield stresses of 178±7 Pa (3 FPU, Celluclast 1.5L) and 79±6 Pa (3 FPU, Ctec-2) were measured for corn stover at 24 hours, compared to 6,000 Pa for samples without enzyme. Yield stress was 155± 29 Pa (3FPU, Ctec-2) and 257 ± 72 Pa (1 FPU, Celluclast 1.5L) for corn cobs at 24 hours. Yield stress decreased when residence time increased with an enhanced fluidity noted for higher enzyme concentrations. A profile for 6, 24 and 96h of yield stress measurements is presented.

Gutierrez, Diana↗
DOE OSTI2025

Success Path Method: Conformance with Safety Management Systems

All industrial facilities deal with safety hazards such as equipment failures, chemical and toxic releases, and fires and explosions just to name a few. A disciplined framework for managing the integrity of operating systems and processes that handle hazardous substances by applying good design principles, engineering, and operating practices is called process safety. The goal of such framewoks is to prevent the release of energy or material that could cause harm to people or damage to equipment and/or environment. Process safety covers all aspects of facility operation also including design, maintenance, and human and organizational factors that could possibly have effect on process safety. As it will be seen from the discussion below, process safety is just one of the pieces of the much bigger matter, a safety culture. Many industries have long recognized the importance of safety culture in their day-to-day operation. Although the definition of safety culture can slightly differ from organization to organization, in general, a safety culture is how things are done to demonstrate a commitment to safety by everyone involved. An organization acquires safety culture over time as the product of individual and group values, actions, and behaviors toward overall safety. It is important to note that safety culture should not be viewed as some static state that an organization wants to reach. It is more like a constantly evolving level of “how things are done when nobody is watching.” Safety culture is an inherent characteristic of an organization, it is always present, but the level can range on a continuum from undesirable to desirable or more commonly used, from negative to positive. An example for an undesirable, negative safety culture would be a company in which accidents resulting in harm (physical and/or emotional) of its employees, equipment or surrounding environment and community occur frequently. At the other end of the spectrum would be a company in which such accidents are rare or do not occur at all (desired or positive safety culture). Every company/industry exists somewhere within this spectrum.

42 ENGINEERING↗
DOE OSTI2026

Forensic characterization of surrogate nuclear explosion debris: radiochemical and spectroscopic strategies for method validation

Surrogate nuclear explosion debris (SNED) has emerged as a critical platform for advancing post-detonation nuclear forensic analysis in the absence of readily accessible historic materials. SNED enables controlled investigation and validation of analytical methodologies used to interrogate the chemical, isotopic, radiological, and microstructural signatures preserved in nuclear explosion debris. This review presents an integrated assessment of destructive and non-destructive analytical techniques commonly employed within decision-driven nuclear forensic workflows. Each technique is discussed individually while highlighting how it contributes to different stages of post-detonation analysis. Core methods – including gamma and alpha spectrometry, ICP-MS, TIMS, SIMS, SEM-EDS, XRF, LIBS, vibrational spectroscopy, and X-ray absorption spectroscopy – are critically evaluated with respect to forensic maturity, information content, and matrix limitations. Emphasis is placed on the role of SNED in benchmarking multi-modal workflows and identifying gaps in reproducing heterogeneity, fractionation, and radiation-driven evolution relevant to forensic attribution.

X-ray spectroscopic methods↗
DOE OSTI2020

Challenges in simulating ground interacting nuclear explosions

This paper summarizes recent above-ground nuclear explosion simulations as part of a broader effort to better characterize conditions within a fireball that may influence the chemical evolution of bomb materials and other materials entrained from the local explosion environment. A critical component of this work is validation against historic footage of atmospheric testing, requiring that we understand how the frequency-dependent sensitivity of the utilized film footage influences data captured in such images. We focus first on the early physics of a nuclear explosion in the atmosphere before discussing some of the technical challenges we seek to capture in late-time models that include more complex emplacement conditions and subsurface features. We discuss required physics packages (compressible hydrodynamics, radiation transport, as well as necessary ancillary tables such as equations of state (EOS) and opacities). Additionally, we note reasonable “shortcuts” one may make and their limitations, e.g., using ideal gas EOS, replacing spectrally resolved radiation with spectrally averaged radiation, and exchanging deterministic transport with diffusion. We then discuss an approach to achieving an equilibrated initial stress state for problems where buoyancy and subsurface lithostatic stress are important. Our methodology is presented in the context of LLNL’s ALE3D multiphysics code but may readily be implemented in other codes. In this paper, we start with a description of the challenges of NUDET simulations, followed by a presentation of the simulated intensity (flux) as it would appear on an analysis of the Dixie test. We then progressively introduce additional complexity in subsequent sections (near-surface burst and gravity initialization) before concluding.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

The effect of oxygen concentration on the speciation of laser ablated uranium

Abstract In order to model the fate and transport of particles following a nuclear explosion, there must first be an understanding of individual physical and chemical processes that affect particle formation. One interaction pertinent to fireball chemistry and resultant debris formation is that between uranium and oxygen. In this study, we use laser ablation of uranium metal in different concentrations of oxygen gas, either 16 O 2 or 18 O 2 , to determine the influence of oxygen on rapidly cooling uranium. Analysis of recovered particulates using infrared absorption and Raman spectroscopies indicate that the micrometer-sized particulates are predominantly amorphous UO x (am-UO x , where 3 ≤ x ≤ 4) and UO 2 after ablation in 1 atm of pure O 2 and a 1% O 2 /Ar mixture, respectively. Energy dispersive X-ray spectroscopy (EDS) of particulates formed in pure O 2 suggest an O/U ratio of ~ 3.7, consistent with the vibrational spectroscopy analysis. Both am-UO x and UO 2 particulates convert to α-U 3 O 8 when heated. Lastly, experiments performed in 18 O 2 environments show the formation of 18 O-substituted uranium oxides; vibrational frequencies for am-U 18 O x are reported for the first time. When compared to literature, this work shows that cooling timescales can affect the structural composition of uranium oxides (i.e., crystalline vs. amorphous). This indicator can be used in current models of nuclear explosions to improve our predicative capabilities of chemical speciation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗