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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Matching high resolution satellite data and flux tower footprints improves their agreement in photosynthesis estimates

Mapping canopy photosynthesis in both high spatial and temporal resolution is essential for carbon cycle monitoring in heterogeneous areas. However, well established satellites in sun-synchronous orbits such as Sentinel-2, Landsat and MODIS can only provide either high spatial or high temporal resolution but not both. Recently established CubeSat satellite constellations have created an opportunity to overcome this resolution trade-off. In particular, Planet Fusion allows full utilization of the CubeSat data resolution and coverage while maintaining high radiometric quality. In this study, we used the Planet Fusion surface reflectance product to calculate daily, 3-m resolution, gap-free maps of the near-infrared radiation reflected from vegetation (NIRvP). We then evaluated the performance of these NIRvP maps for estimating canopy photosynthesis by comparing with data from a flux tower network in Sacramento-San Joaquin Delta, California, USA. Overall, NIRvP maps captured temporal variations in canopy photosynthesis of individual sites, despite changes in water extent in the wetlands and frequent mowing in the crop fields. When combining data from all sites, however, we found that robust agreement between NIRvP maps and canopy photosynthesis could only be achieved when matching NIRvP maps to the flux tower footprints. In this case of matched footprints, NIRvP maps showed considerably better performance than in situ NIRvP in estimating canopy photosynthesis both for daily sum and data around the time of satellite overpass (R2 = 0.78 vs. 0.60, for maps vs. in situ for the satellite overpass time case). This difference in performance was mostly due to the higher degree of consistency in slopes of NIRvP-canopy photosynthesis relationships across the study sites for flux tower footprint-matched maps. Our results show the importance of matching satellite observations to the flux tower footprint and demonstrate the potential of CubeSat constellation imagery to monitor canopy photosynthesis remotely at high spatio-temporal resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Metalloproteins in an Era of Modern Crystallography and Why the Beamline Matters

The Structural Molecular Biology (SMB) macromolecular crystallography (MC) group at the Stanford Synchrotron Radiation Lightsource (SSRL) have developed state-of-the-art capabilities tailored for metalloenzyme structural analysis. Metalloproteins sit at the center of biology’s most audacious chemistry. From multi-electron redox catalysis to radical rearrangements and light-driven transformations, metal sites give proteins access to reaction landscapes that would otherwise be inaccessible under ambient conditions. Yet their study presents a fundamental paradox for MC studies: the very X-rays we use to reveal atomic structure can alter the electronic states we seek to understand. As the field moves beyond static snapshots toward mechanistic insight, success increasingly depends on our ability to maintain metal centers in their native state throughout the experiment. The SSRL SMB-MC beamlines integrate a suite of capabilities specifically designed to address these challenges. By combining in situ spectroscopic verification, intelligent dose management, controlled reaction initiation, optimized anomalous diffraction, and real-time crystallographic diffraction analysis, these tools enable researchers to interrogate metalloproteins with unprecedented rigor. This article explores how these complementary approaches are reshaping our ability to capture metalloprotein chemistry, and what this means for mechanistic studies at synchrotron beamlines.

Maggiolo, Ailiena O. [SLAC National Accelerator La↗
DOE OSTI2020

A Retrospective of Findings From the FORTE Satellite Mission

We revisit the findings from the FORTE satellite program (1997–2004), which collected optical imaging of lightning as well as optical and radio frequency time series waveforms globally from low-earth-orbit. These include surveys of the earth's radio frequency anthropogenic noise environment; earth surface reflectivity at radio frequencies; a scheme for classifying lightning discharge types on the basis of their very high frequency time domain power envelope; insights into the polarization and radiation pattern characteristics of different lightning types, with implications for the underlying discharge processes; and estimates of cloud optical properties based on the statistics of scattered light. Most significantly, FORTE was uniquely suited to capture large samples of data from the rare discharge known as “narrow bipolar events,” enabling detailed examination of their basic characteristics and confirming that they appear to result from fundamentally distinct physical processes compared to other lightning. In particular, despite representing huge charge transfer they evidently produce little-to-no light output.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Dielectric screening in perovskite photovoltaics

Abstract The performance of perovskite photovoltaics is fundamentally impeded by the presence of undesirable defects that contribute to non-radiative losses within the devices. Although mitigating these losses has been extensively reported by numerous passivation strategies, a detailed understanding of loss origins within the devices remains elusive. Here, we demonstrate that the defect capturing probability estimated by the capture cross-section is decreased by varying the dielectric response, producing the dielectric screening effect in the perovskite. The resulting perovskites also show reduced surface recombination and a weaker electron-phonon coupling. All of these boost the power conversion efficiency to 22.3% for an inverted perovskite photovoltaic device with a high open-circuit voltage of 1.25 V and a low voltage deficit of 0.37 V (a bandgap ~1.62 eV). Our results provide not only an in-depth understanding of the carrier capture processes in perovskites, but also a promising pathway for realizing highly efficient devices via dielectric regulation.

14 SOLAR ENERGY↗
DOE OSTI2020

Sterilization of N95 Respirators via Gamma Radiation: Comparison of Post-sterilization Efficacy

This study evaluated gamma irradiation for sterilization and reuse of two models of N95 respirators after gamma radiation sterilization as a method to increase availability of N95 respirators during a shortage. The Sandia National Laboratories Gamma Irradiation Facility was used to irradiate two different models of N95 filtering facepiece respirators at doses ranging from 0 kGy(tissue) to 50 kGy(tissue). The following tests were used to determine the efficacy of the respirator after irradiation sterilization: Ambient Aerosol Condensation Nuclei Counter Quantitative Fit Test, tensile test, strain cycling, oscillatory dynamic mechanical analysis, microscopic image analysis of fiber layers, and electrostatic field measurements. Both of the respirator models exhibited statistically significant changes after gamma irradiation as shown by the Quantitative Fit Test, electrostatic testing and the aerosol testing. The change in electrostatic charge of the filter was correlated with a reduction in capturing particles near the 200 nm size by approximately 40-50%. Both tested respirators showed statistically significant changes associated with gamma sterilization. However, our results indicate that choices in materials and manufacturing methods to achieve N95 filtration lead to different magnitudes of damage when exposed to gamma radiation at sterilization relevant doses. This damage results in lower filtration performance. While our sample size (2 different types of respirators) was small, we did observe a change in electrostatic properties on a filter layer that coincided with the failure on the Quantitative Fit Test and reduction in aerosol filtering efficiency. Key Words: N95 respirators, respirators, airborne transmission, pandemic prevention, COVID-19, gamma sterilization

COVID-19↗
DOE OSTI2023

Abatement of radioiodine in aqueous reprocessing off-gas

The reprocessing used nuclear fuel (UNF) releases volatile fission and activation products, including 129 I, into the off-gas of a processing plant. Mitigation of the release of vapor phase radionuclides is necessary for meeting regulatory requirements in the United States and other countries. In an aqueous reprocessing plant, volatile radioiodine could be present in several forms, depending on the chemistry of the process used. Inorganic iodine will be the predominate species in any shearing or voloxidation pretreatment off-gas and dissolver off-gas (DOG). Organic iodides such as CH 3 I, C 4 H 9 I, and C 12 H 25 I have been proposed to be generated during solvent extraction; thus, these species must be captured from the vessel off-gas (VOG). The abatement of inorganic and organic iodide species to meet United States regulatory requirements has been demonstrated in laboratory experiments using Ag-based solid sorbents. The data presented in this paper includes the effect of gas composition (e.g., the presence of water vapor and NO x ), iodine speciation (I 2 , CH 3 I, C 4 H 9 I, C 12 H 25 I), and sorbent bed parameters (e.g., temperature, sorbent age) on complete iodine capture on Ag-mordenite in an aqueous reprocessing plant.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Cosmogenic 137 Xe Analysis of Alternatives for nEXO

Neutrinoless double-beta decay is a hypothetical nuclear decay in which two matter particles are produced without corresponding antimatter particles. Observation of neutrinoless double-beta decay would shed light on a potential explanation of matter-antimatter observed in the universe and also indicate the Majorana nature of neutrinos, meaning that the neutrino can act as its own antiparticle. The nEXO experiment is a proposed 5-ton liquid xenon time projection chamber detector with a projected 1.35 × 10 28 yr half-life sensitivity to neutrinoless double-beta decay in 136 Xe [J. Phys. G 49, 015104 (2022)]. While nEXO has a baseline location of SNOLAB, there are several other underground facilities in the world capable of hosting the experiment. The primary change at each site will be cosmogenic 137 Xe backgrounds, caused by varied cosmogenic muon activity at each site. This study finds that while there is a negligible increase in nEXO’s half-life sensitivity at 90% C.L. from improving the cosmogenic 137 Xe veto rejection procedure for SNOLAB, much higher daily muon rates at three other sites will have an adversely negative effect on nEXO’s sensitivity and would likely require further modifications to nEXO’s baseline design to reach nEXO’s scientific goals. Monte Carlo simulations of muons inducing 137 Xe backgrounds were conducted at four underground sites, SNOLAB, SURF, LNGS, and WIPP, each with roughly a factor of 10 times higher daily muon activity than the previous site. There were two primary inputs to these simulations. The first was sample data of cosmogenic muon flight through nEXO’s outer detector, a 12.8m tall and 12.3m wide cylindrical water tank lined with photomultiplier tubes to detect Cerenkov radiation, and all of the secondary interactions produced in the detector. The second input was a parametrization of 137 Xe* production tagging when 137 Xe de-excites and release prompt gammas, as well as accidental tagging caused by neutron capture on 63 Cu, 65 Cu, 19 F, and 1 H throughout the detector. Together, the number of backgrounds relative to the previous 2021 Sensitivity Paper [J. Phys. G 49, 015104 (2022)] was found at each of these four sites across three energy windows, from 400, 1400, and 2600 keV all up to 4600 keV, just above the end point of the prompt gamma spectrum for 137 Xe*. Using level curves for the sensitivity as 137 Xe backgrounds scale relative to baseline calculations, the half-life sensitivity at 90% C.L. for each of trial was found. Even with reduced 137 Xe backgrounds, the results for SNOLAB yielded neglible improvements in nEXO’s predicted sensitivity. On the contrary, the increased backgrounds for the three other considered sites yielded sensitivity estimates below nEXO’s previous projections. This study demonstrates that the shielding from cosmogenic muons at SNOLAB makes it highly preferred even amongst other world leading underground laboratories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Improving Predictive Capability in REHEDS Simulations with Fast, Accurate, and Consistent Non-Equilibrium Material Properties

Predictive design of REHEDS experiments with radiation-hydrodynamic simulations requires knowledge of material properties (e.g. equations of state (EOS), transport coefficients, and radiation physics). Interpreting experimental results requires accurate models of diagnostic observables (e.g. detailed emission, absorption, and scattering spectra). In conditions of Local Thermodynamic Equilibrium (LTE), these material properties and observables can be pre-computed with relatively high accuracy and subsequently tabulated on simple temperature-density grids for fast look-up by simulations. When radiation and electron temperatures fall out of equilibrium, however, non-LTE effects can profoundly change material properties and diagnostic signatures. Accurately and efficiently incorporating these non-LTE effects has been a longstanding challenge for simulations. At present, most simulations include non-LTE effects by invoking highly simplified inline models. These inline non-LTE models are both much slower than table look-up and significantly less accurate than the detailed models used to populate LTE tables and diagnose experimental data through post-processing or inversion. Because inline non-LTE models are slow, designers avoid them whenever possible, which leads to known inaccuracies from using tabular LTE. Because inline models are simple, they are inconsistent with tabular data from detailed models, leading to ill-known inaccuracies, and they cannot generate detailed synthetic diagnostics suitable for direct comparisons with experimental data. This project addresses the challenge of generating and utilizing efficient, accurate, and consistent non-equilibrium material data along three complementary but relatively independent research lines. First, we have developed a relatively fast and accurate non-LTE average-atom model based on density functional theory (DFT) that provides a complete set of EOS, transport, and radiative data, and have rigorously tested it against more sophisticated first-principles multi-atom DFT models, including time-dependent DFT. Next, we have developed a tabular scheme and interpolation methods that compactly capture non-LTE effects for use in simulations and have implemented these tables in the GORGON magneto-hydrodynamic (MHD) code. Finally, we have developed post-processing tools that use detailed tabulated non-LTE data to directly predict experimental observables from simulation output.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High Performance Pd/4H-SiC Epitaxial Schottky Barrier Radiation Detectors for Harsh Environment Applications

Although many refractory metals have been investigated as the choice of contact metal in 4H-SiC devices, palladium (Pd) as a Schottky barrier contact for 4H-SiC radiation detectors for harsh environment applications has not been investigated adequately. Pd is a refractory metal with high material weight-to-thickness ratio and a work function as high as nickel, one of the conventional metal contacts for high performing 4H-SiC Schottky barrier detectors (SBDs). In this article, Pd/4H-SiC epitaxial SBDs have been demonstrated for the first time as a superior self-biased (0 V applied bias) radiation detector when compared to benchmark Ni/4H-SiC SBDs. The Pd/4H-SiC SBD radiation detectors showed a very high energy resolution of 1.9% and 0.49% under self- and optimized bias, respectively, for 5486 keV alpha particles. The SBDs demonstrated a built-in voltage (V bi ) of 2.03 V and a hole diffusion length (L d ) of 30.8 µm. Such high V bi and L d led to an excellent charge collection efficiency of 76% in the self-biased mode. Capacitance mode deep level transient spectroscopy (DLTS) results revealed that the “lifetime-killer” Z 1/2 trap centers were present in the 4H-SiC epilayer. Another deep level trap was located at 1.09 eV below the conduction band minimum and resembles the EH5 trap with a concentration of 1.98 × 10 11 cm –3 and capture cross-section 1.7 × 10 –17 cm –2 ; however, the detector performance was found to be limited by charge trapping in the Z 1/2 center. The results presented in this article revealed the unexplored potential of a wide bandgap semiconductor, SiC, as high-efficiency self-biased radiation detectors. Such high performance self-biased radiation detectors are poised to address the longstanding problem of designing self-powered sensor devices for harsh environment applications e.g., advanced nuclear reactors and deep space missions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Improved representation of black carbon mixing structures suggests stronger direct radiative heating

Black carbon significantly influences the Earth system because of its strong solar radiation absorption. However, its direct radiative effect remains poorly understood in current climate models, partly because current climate models oversimplify the diverse structures formed when black carbon mixes with other atmospheric components. Here we show that incorporating more realistic, multi-mixing-structure representations of black carbon increases the direct radiative effect. We find that aged black carbon particles, with thicker coatings and higher embedded fractions, enhance the direct radiative effect more efficiently. Using machine learning alongside the Community Earth System Model, we show that the direct radiative effect at the top of the atmosphere in regions with heavy black carbon pollution is 31.6% greater when multi-mixing structures are considered. These findings highlight the importance of modeling complex mixing structures of particle-resolved black carbon to accurately capture their warming impacts on global atmosphere, particularly in highly polluted regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

3D Cloud Aerosol Precipitation Experiment at kennaook Cape Grim (3D-CAPE-k) Field Campaign Report

The objective of this campaign was to complement the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility’s Cloud And Precipitation Experiment at kennaook (CAPE-k) in northwest Tasmania by deploying scanning, fixed pointing angle, and in situ aerosol, cloud, and precipitation remote-sensing instruments during the last six months of the experiment. These instruments provided a three-dimensional (3D) context to the second ARM Mobile Facility (AMF2) vertically pointing observations collected at the kennaook Cape Grim (KCG) site and captured a portion of the life cycle of the clouds before and after the passage over the AMF2 vertical column. These 3D cloud measurements will be used in the near future to 1) investigate how the vertical profiles of aerosol and cloud properties are representative of the broader area and how these properties evolve during the portion of the cloud life cycle captured by the scanning instruments, 2) quantify how accurate the cloud fraction derived with assumptions from vertically pointing observations are compared with direct 3D cloud fraction measurements, 3) evaluate cloud fraction and liquid water path in the Australian Community Climate and Earth-System Simulator–Convective-scale (ACCESS-C) forecast model, and 4) evaluate aerosol and cloud products from the European Space Agency/Japanese Aerospace Exploration Agency (ESA/JAXA) Earth Cloud Aerosol Radiation Explorer (EarthCARE) mission using the scanning measurements, offering more chances of exact collocation, thereby complementing the statistical approach we are planning to employ with AMF2 observations for that same purpose.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Modeled and observed properties related to the direct aerosol radiative effect of biomass burning aerosol over the southeastern Atlantic

Biomass burning smoke is advected over the southeastern Atlantic Ocean between July and October of each year. This smoke plume overlies and mixes into a region of persistent low marine clouds. Model calculations of climate forcing by this plume vary significantly in both magnitude and sign. NASA EVS-2 (Earth Venture Suborbital-2) ORACLES (ObseRvations of Aerosols above CLouds and their intEractionS) had deployments for field campaigns off the west coast of Africa in 3 consecutive years (September 2016, August 2017, and October 2018) with the goal of better characterizing this plume as a function of the monthly evolution by measuring the parameters necessary to calculate the direct aerosol radiative effect. Here, this dataset and satellite retrievals of cloud properties are used to test the representation of the smoke plume and the underlying cloud layer in two regional models (WRF-CAM5 and CNRM-ALADIN) and two global models (GEOS and UM-UKCA). The focus is on the comparisons of those aerosol and cloud properties that are the primary determinants of the direct aerosol radiative effect and on the vertical distribution of the plume and its properties. The representativeness of the observations to monthly averages are tested for each field campaign, with the sampled mean aerosol light extinction generally found to be within 20 % of the monthly mean at plume altitudes. When compared to the observations, in all models, the simulated plume is too vertically diffuse and has smaller vertical gradients, and in two of the models (GEOS and UM-UKCA), the plume core is displaced lower than in the observations. Plume carbon monoxide, black carbon, and organic aerosol masses indicate underestimates in modeled plume concentrations, leading, in general, to underestimates in mid-visible aerosol extinction and optical depth. Biases in mid-visible single scatter albedo are both positive and negative across the models. Observed vertical gradients in single scatter albedo are not captured by the models, but the models do capture the coarse temporal evolution, correctly simulating higher values in October (2018) than in August (2017) and September (2016). Uncertainties in the measured absorption Ångstrom exponent were large but propagate into a negligible (<4 %) uncertainty in integrated solar absorption by the aerosol and, therefore, in the aerosol direct radiative effect. Model biases in cloud fraction, and, therefore, the scene albedo below the plume, vary significantly across the four models. The optical thickness of clouds is, on average, well simulated in the WRF-CAM5 and ALADIN models in the stratocumulus region and is underestimated in the GEOS model; UM-UKCA simulates cloud optical thickness that is significantly too high. Overall, the study demonstrates the utility of repeated, semi-random sampling across multiple years that can give insights into model biases and how these biases affect modeled climate forcing. The combined impact of these aerosol and cloud biases on the direct aerosol radiative effect (DARE) is estimated using a first-order approximation for a subset of five comparison grid boxes. A significant finding is that the observed grid box average aerosol and cloud properties yield a positive (warming) aerosol direct radiative effect for all five grid boxes, whereas DARE using the grid-box-averaged modeled properties ranges from much larger positive values to small, negative values. It is shown quantitatively how model biases can offset each other, so that model improvements that reduce biases in only one property (e.g., single scatter albedo but not cloud fraction) would lead to even greater biases in DARE. Across the models, biases in aerosol extinction and in cloud fraction and optical depth contribute the largest biases in DARE, with aerosol single scatter albedo also making a significant contribution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Numerical analysis of particle dispersion and deposition in coal combustion using large-eddy simulation

High-fidelity modeling provides a useful approach to investigate the particle dispersion and deposition mechanism in pulverized coal combustion. To be able to analyze these detailed mechanisms, this work couples detailed multiphysics models for poly-dispersed turbulent, particle-laden flow, particle and gas phase reaction chemistry, convective, conductive and radiative heat transfer, ash formation and deposition with a Large-Eddy Simulation (LES) approach to numerically simulate coal combustion in a downfired self-sustained oxy-fuel combustor (OFC). It is necessary to explicitly capture all but the highest frequency dynamics of the turbulence and its coupling with each of the other physical phenomena using LES. Effects of subgrid-scale unresolved turbulence on the particle motions are also analyzed by a novel Stokes number analysis. Due to the inherent relation ship between coal combustion and ash deposition, this study integrates the improved ash deposition model into the numerical simulation. Overall simulation results are compared with experimentally measured data from the OFC. The simulation and measured data for the averaged gas temperature and deposition rates agree with 5% and 28%. This study shows that high-fidelity LES coupled with other detailed multiphysics models running on a exascale computing facility can provide a good representation of complex coal combustion and deposition in a laboratory-scale furnace.

multiphysics model↗
DOE OSTI2025

Crystal growth, scintillation properties & fast neutron-gamma discrimination of cubic halide perovskite CsCaCl 3 :(Eu 2+ , Tl + )

The vast variety of nuclear security applications require radiation detection materials tailored to their operational needs. A scintillator’s properties are strongly influenced by the choice of luminescent dopant, which facilitates customization to different applications. In this work, transparent Ø12 mm single crystals of undoped CsCaCl 3 , CsCaCl 3 :1% Eu, CsCaCl 3 :1% Tl, and CsCaCl 3 :1% Eu, 1% Tl were grown via the Vertical Bridgman method. Their scintillation properties and fast neutron-gamma discrimination capabilities were investigated. Undoped CsCaCl 3 had a light yield of 2,500 ph/MeV, which is the highest reported to date for this CVL material. The incorporation of Eu 2+ or Tl + into CsCaCl 3 as luminescence centers resulted in significantly higher light yields of ∼16,000 ph/MeV and energy resolutions of ∼8% at 662 keV. Compared to the single dopant counterparts, CsCaCl 3 :Eu, Tl had significantly suppressed afterglow; however, this came at the cost of reduced light yield. Among the materials tested, only CsCaCl 3 :Tl showed effective fast neutron and gamma discrimination capabilities, achieving a Figure of Merit of 3.2 between gamma-rays and fast neutron captures that produce protons and 1.6 between gamma-rays and fast neutron captures that produce alpha particles.

crystal growth↗
DOE OSTI2022

Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry

In this article, we provide an overview of state-of-the-art techniques that are being developed for efficient calculation of second and higher nuclear derivatives of quantum mechanical (QM) energy. Calculations of nuclear Hessians and anharmonic terms incur high costs and memory and scale poorly with system size. Three emerging classes of methods—machine learning (ML), automatic differentiation (AD), and matrix completion (MC)—have demonstrated promise in overcoming these challenges. We illustrate studies that employ unsupervised ML methods to reduce the need for multiple Hessian calculations in dynamics simulations and those that utilize supervised ML to construct approximate potential energy surfaces and estimate Hessians and anharmonic terms at reduced cost. By extension, if electronic structure operations could be written in a manner similar to functions underlying ML methods, rapid differentiation or AD routines can be employed to inexpensively calculate higher arbitrary-order derivatives. While ML approaches are typically black-box, we describe methods such as compressed sensing (CS) and MC, which explicitly leverage problem-specific mathematical properties of higher derivatives such as sparsity and low-rank, to complete higher derivative information using only a small, incomplete sample. The three classes of methods facilitate reliable predictions of observables ranging from infrared spectra to thermal conductivity and constitute a promising way forward in accurately capturing otherwise intractable higher-order responses of QM energy to nuclear perturbations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Predicting large-scale pool fire dynamics using an unsteady flamelet- and large-eddy simulation-based model suite

A low-Mach, unstructured, large-eddy-simulation-based, unsteady flamelet approach with a generalized heat loss combustion methodology (including soot generation and consumption mechanisms) is deployed to support a large-scale, quiescent, 5-m JP-8 pool fire validation study. The quiescent pool fire validation study deploys solution sensitivity procedures, i.e., the effect of mesh and time step refinement on capturing key fire dynamics such as fingering and puffing, as mesh resolutions approach O(1) cm. A novel design-order, discrete-ordinate-method discretization methodology is established by use of an analytical thermal/participating media radiation solution on both low-order hexahedral and tetrahedral mesh topologies in addition to quadratic hexahedral elements. Here, the coupling between heat losses and the flamelet thermochemical state is achieved by augmenting the unsteady flamelet equation set with a heat loss source term. Soot and radiation source terms are determined using flamelet approaches for the full range of heat losses experienced in fire applications including radiative extinction. The proposed modeling and simulation paradigm are validated using pool surface radiative heat flux, maximum centerline temperature location, and puffing frequency data, all of which are predicted within 10% accuracy. Simulations demonstrate that under-resolved meshes predict an overly conservative radiative heat flux magnitude with improved comparisons as compared to a previously deployed hybrid Reynolds-averaged Navier–Stokes/eddy dissipation concept-based methodology.

42 ENGINEERING↗
DOE OSTI2025

Introducing new resonant soft x-ray scattering capability in SSRL

Resonant soft x-ray scattering (RSXS) is a powerful technique for probing both spatial and electronic structures within solid-state systems. Here, we present a newly developed RSXS capability at beamline 13-3 of the Stanford Synchrotron Radiation Lightsource, designed to enhance materials science research. This advanced setup achieves a base sample temperature as low as 9.8 K combined with extensive angular motions (azimuthal ϕ and flipping χ), enabling comprehensive exploration of reciprocal space. Two types of detectors—an Au/GaAsP Schottky photodiode and a charge-coupled device detector with over 95% quantum efficiency—are integrated to effectively capture scattered photons. Extensive testing has confirmed the enhanced functionality of this RSXS setup, including its temperature and angular performance. The versatility and effectiveness of the system have been demonstrated through studies of various materials, including superlattice heterostructures and high-temperature superconductors.

Kuo, Cheng-Tai [SLAC National Accelerator Laborato↗
DOE OSTI2025

Electronic effects in radiation-induced collision cascades in nickel

The accurate treatment of electronic effects in multi-million-atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the fidelity of a recently developed two-temperature molecular dynamics model implementing an electron density-dependent coupling of electronic and atomic subsystems for cascade simulations in nickel. We show that the parameter-free model realistically captures the instantaneous energy losses during all stages of the highly nonequilibrium cascade process. Our simulations predict two distinct coupling regimes, corresponding to the rapid energy losses through electronic stopping in the early stages of the cascade and to the slow equilibration through the electron-phonon coupling mechanism in the later stages, without the use of separate models or coupling terms. The intermediate stage of the cascade dynamics displays a complex energy transfer between the subsystems, which cannot be interpreted by comparison to either electronic stopping or electron-phonon coupling theories. We therefore compare the predicted atomic mixing, which is sensitive to the energy losses during the intermediate cascade stage, with experimental ion beam mixing measurements. We find good agreement with the experiments, validating the coupling model for the intermediate stage of the cascade. Predictions of final defect numbers and cluster sizes are found in line with the results from conventional electronic stopping-based methods, while significantly reducing the theoretical uncertainty in the outcomes of conventional models stemming from arbitrary choices of thresholds for different coupling terms. Our results represent a notable improvement in cascade damage predictions in nickel, providing validation of the electron density-dependent coupling model for radiation damage simulations in general. The results lead us to propose an interpretation of the electronic energy losses in the intermediate regime of velocities, where we find an effectively nonlinear dissipation.

Crystal defects↗