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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

The Role of Subcloud Mesoscale Convergence in Sculpting Convective Updraft Width and Depth

The initiation of deep moist convection is governed in part by the horizontal width of updrafts near cloud base, which limits the deleterious effects of entrainment-driven dilution on buoyant thermals ascending through the free troposphere. However, the factors controlling cloud-base updraft width, which in turn dictates cloud depth, are not well understood. We track the evolving three-dimensional structure of the mesoscale subcloud forcing for vertical motion and near-cloud thermodynamic ingredients within a high-resolution ensemble of simulations of seven realistic daytime orographic convection initiation events to determine their relative roles in controlling cloud width and depth. Statistical analysis of approximately 5000 cloudy updraft samples indicates that the most important contributors to the width of cloudy updrafts across the ensemble are the depth and magnitude of the subcloud mesoscale ascent. However, the depth achieved by clouds is more consistently predicted by the near-cloud ambient relative humidity within the lower to middle free troposphere and convective available potential energy. Therefore, although the width of cloudy updrafts may be partly set at low levels by the mesoscale vertical mass and moisture flux, the likelihood of deep moist convection is governed by the generation of positive buoyancy within cumulus thermals and entrainment-driven dilution that reduces it. The persistence of the low-level mesoscale vertical forcing locally consolidates and vertically transports boundary layer moisture, helping to reduce updraft dilution. However, these factors vary in relative impacts on cloudy updrafts across individual cases, indicating multiple pathways for deep convection initiation.

Convective storms↗
DOE OSTI2020

ZND Verification Tests for Reactive Burn Models in FLAG

The ZND theory, named after Zeldovich, von Neumann, and Doering, provides a simple model for one-dimensional ideal steady-state detonation. It assumes that the detonation wave front starts with a shock that is a discontinuous jump and is followed by a finite-length reaction zone. Reactive burn (also called reactive flow) models are based on ZND theory, as they model the shock initiation and detonation process with a finite reaction rate. The ZND wave propagation test is essentially the only available test case where an analytic solution exists for verification of reactive burn models in numerical codes. However, there are extensions and variants of the ZND test that have been devised for verification of multidimensional flows. The objective of this work is to provide verification of the reactive burn models currently implemented in the Lagrangian hydrocode FLAG and investigate the influence of mesh resolution, artificial viscosity models, and the Arbitrary Lagrangian-Eulerian (ALE) Euler relaxer on the simulation results. The burn models of interest are the Wescott-Stewart-Davis (WSD) model, the Scaled Uniform Reactive Flow (SURF) model (specifically with the SURFplus model extension), and the Arrhenius shock temperature state dependent WSD (AWSD) model. Previously, Ralph Menikoff has used ZND tests for verification of the SURF and SURFplus models in the Eulerian hydrocode xRAGE. The ZND tests here are somewhat different than the approach by Menikoff. In particular, we use a piston-driven ZND detonation wave (via a prescribed constant velocity boundary condition) in a Lagrangian framework whereas Menikoff had a ZND wave followed by a invariant rarefaction wave. The xRAGE simulations were carried out on uniform grids and adaptive mesh refinement (AMR) grids. Although AMR was recently implemented in FLAG and now fully functional for 2D simulations, it will not be evaluated with ZND tests at this time. Some work has been done previously for validating the reactive burn models in FLAG. For example, the validation studies of SURF with shock-to-detonation (SDT) tests, cylinder tests, and gap-stick tests. Further validation of the AWSD, WSD, and SURF models is described in for SDT, multi-shock, cylinder, and corner-turning tests. Recently, a large parameter study with approximately twenty SDT tests was performed to validate the AWSD, WSD, SURF, and SURFplus models while also investigating mesh resolution and artificial viscosity settings. To the best of our knowledge, the current work represents the first documented verification of these burn models in FLAG. The reader should note that many of the tables and figures in this report use units of cm/g/µs, which are the default units for FLAG. However, some lengths and velocities are expressed in µm and mm/µs, respectively, which are typical units for detonation analyses.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Lessons Learned from Demolition of Hanford's Plutonium Finishing Plant - 20507

U.S. Department of Energy (DOE) contractor CH2M Hill Plateau Remediation Company (CHPRC), a Jacobs owned company, is making significant progress demolishing the Plutonium Finishing Plant (PFP), which has long been known as one of the most hazardous buildings in the DOE Environmental Management Complex (DOE Complex). The facility is located on the Hanford Site and produced plutonium metal during the Cold War. Production was stopped in 1989, the facility was formally shut down in 1996, and material processing was completed in 2004. After approximately 25 years of demolition preparations, open-air demolition of the main portions of the Hazard Category II nuclear facility began in November 2016. To prepare the PFP for demolition, CHPRC employees performed some of the most hazardous work across the DOE Complex. In addition to extensive demolition preparations, including a wide-reaching communication strategy across the Hanford Site, CHPRC implemented robust controls and monitoring during demolition, and when necessary, adjusted demolition practices and sequence to maintain employee safety and project efficiency. Demolition of the main PFP building began in November 2016. The technical complexity, high hazards and radiological concerns have all led to a difficult demolition environment. Following a spread of contamination at the project site beyond the radiological boundaries in December 2017, work was halted and a recovery plan was generated to allow the demolition work to continue. After the implementation of additional controls and concurrence from regulatory agencies and DOE, the demolition was ready to resume work and reinitiated in August 2018. There are a number of lessons learned from the demolition activities and recovery plan process. This paper allows CHPRC and DoE's Richland Operations Office (RL) to share lessons learned and progress to date with other challenging and hazardous projects across the DOE Complex. Understanding the risk acceptance level is critical to execution of any open-air demolition project and is unique to each facility. Four key lessons learned from this project include: 1) plan execution issues, 2) stakeholder communication issues, 3) watching for summit fever and 4) minimizing exposed contaminated surfaces during demolition. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Dominant effect of anharmonicity on the equation of state and thermal conductivity of MgO under extreme conditions

Understanding heat transfer in the earth mantle region is of great scientific interest but highly challenging due to dissimilar conditions from our daily lives. Thermal conductivity of highly pressured and thermally activated materials can be completely different from that at ambient condition. In this study we calculate the equation of state and thermal conductivity of cubic crystalline MgO, a major component of the mantle, in such an environment. It is shown that the material properties are not accurately captured unless rigorous treatment of anharmonicity of phonon vibrational motion is explicitly applied. To predict renormalized phonon dispersion relations, interatomic force constants of high-order expansion are required, especially at elevated temperature. The anharmonicity plays an increasingly substantial role for regulating volume expansion as temperature rises, because the Gibbs free energy of MgO considerably deviates from what was predicted by the quasiharmonic approximation. We find that the lattice thermal conductivity of MgO and the heat transfer of the earth's mantle are reliably estimated only when both the temperature-dependent renormalization of phonon frequencies and four-phonon scattering effects are taken into consideration. We map the characteristics at Geotherm into contour diagrams in which equilibrium volumes and the thermal conductivities are described as functions of temperature and pressure. Furthermore, the thermal conductivity values of MgO in this study are smaller than those in previous theoretical studies due to the additional incorporation of four-phonon scatterings in the calculations. Specifically, deviation between the values in previous studies and in this study becomes larger as thermodynamic variables reach those near the core-mantle boundary. For instance, thermal conductivities of 52.15 and 23.67 Wm -1 K -1 are estimated at ambient and extreme conditions (T = 4000K and P = 135 GPa), respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Datasets for DOE 2021 Communities LEAP Pilot

This submission offers data aligned to each of the four eligibility criteria outlined in the United States Department of Energy (DOE) 2021 Communities LEAP (Local Energy Action Program) Pilot. Please visit the LEAP website (https://www.energy.gov/communitiesLEAP/communities-leap) to learn more about LEAP and gain additional contextual information for how these data may be used. The data provided in the file approximates how the eligibility criteria apply at the census tract level across the United States (U.S.). The excel file available for download provides information pertaining to each of the four criteria outlined (average energy burden, percent low income, historic fossil energy communities) for all census tracts within the 50 U.S. States, the District of Columbia (D.C.), and Puerto Rico. The tabs within the excel file provide a file description, a summary data table (a simplified, easy to use presentation of the four eligibilities criteria), metadata (description, source, and other pertinent details for all variables provided), and a full, detailed data table. Please note that while these data are provided at the census tract level, census tracts do not necessarily have the same physical boundaries as a community but were used as they provide the closest proxy based on publicly available information collected using an empirically robust method. U.S. territories are not listed but are eligible to apply to Communities LEAP. As stated in the Opportunity Announcement, applying communities should describe how they meet the eligibility criteria in their application even if these data do not specifically show that they are eligible.

Communities↗
DOE OSTI2020

WIPP Safety Significant Confinement Ventilation System (SSCVS) HEPA Filtration System - 20165

Construction and major equipment fabrication are underway for a new ventilation exhaust system at the Waste Isolation Pilot Plant (WIPP). The new system will provide continuous High Efficiency Particulate Air (HEPA) filtration of the exhaust from the WIPP underground while meeting the ventilation demands for expanded waste emplacement and mining operations over the next 40 years. The integrated system design provides for reducing the salt, clay and diesel particulates from the exhaust airflow from the mine, prior to full filtration using Nuclear Safety Significant HEPA filters. The SSCVS design and equipment provides for continuous HEPA filtration over a wide range of operating and environmental conditions. The new exhaust system connects to the existing underground exhaust shaft, and the exhaust air flows from the underground through Salt Reduction Units (SRUs) to protect the final filter banks from excessive moisture and rapid salt/dust buildup. Each of the six (6) SRUs consists of a demister to remove entrained moisture, a dry salt remover unit to filter approximately 90% of the entrained salt/dust, and an automated water treatment system to periodically clean the demisters and to remove salt from the SRU filters. At the maximum expected exhaust flowrate of 540,000 Cubic Feet per Minute (CFM) / 255 Cubic Meters per Second (m{sup 3}/s), five (5) salt removal units will be in operation with one unit in standby or maintenance. An in-line variable frequency drive booster fan will offset pressure losses through each SRU and reduce the relative humidity of the air exiting the SRUs. In the event of a high radiation alarm from the underground Continuous Air Monitors (CAMs), the SRUs will be automatically bypassed, which places the SRS and building outside of the Safety Significant confinement boundary. From the SRUs, the exhaust is directed to the HEPA filter banks located in the New Filter Building. The exhaust system is designed to provide continuous HEPA filtration prior to release to the exhaust stack. There are 22 HEPA filter banks rated at 27,000 CFM / 12.75 m{sup 3}/s each. Each filter bank has two stages of pre-filters and two stages of HEPA filters. The filtered air from each of the 22 filter banks discharges into a common concrete plenum, which is maintained under a negative pressure by the main exhaust fans. Six 1,000 HP variable frequency drive exhaust fans are provided on the south side of the plenum. At the maximum expected exhaust flow of 540,000 CFM, four exhaust fans and twenty filter banks will be in operation. The fans discharge vertically to a separate concrete exhaust plenum. The filtered exhaust is routed from the exhaust plenum to a 125-foot-tall exhaust stack via a 13-foot diameter duct. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

An intergalactic medium temperature from a giant radio galaxy

ABSTRACT The warm–hot intergalactic medium (warm–hot IGM, or WHIM) pervades the filaments of the Cosmic Web and harbours half of the Universe’s baryons. The WHIM’s thermodynamic properties are notoriously hard to measure. Here we estimate a galaxy group–WHIM boundary temperature using a new method. In particular, we use a radio image of the giant radio galaxy (giant RG, or GRG) created by NGC 6185, a massive nearby spiral. We analyse this extraordinary object with a Bayesian 3D lobe model and deduce an equipartition pressure Peq = 6 × 10−16 Pa – among the lowest found in RGs yet. Using an X-ray-based statistical conversion for Fanaroff–Riley II RGs, we find a true lobe pressure $P = 1.5\substack{+1.7\\ -0.4}\times 10^{-15}\ \mathrm{Pa}$. Cosmic Web reconstructions, group catalogues, and MHD simulations furthermore imply an Mpc–scale IGM density $1 + \delta _\mathrm{IGM} = 40\substack{+30\\ -10}$. The buoyantly rising lobes are crushed by the IGM at their inner side, where an approximate balance between IGM and lobe pressure occurs: PIGM ≈ P. The ideal gas law then suggests an IGM temperature $T_\mathrm{IGM} = 11\substack{+12\\-5} \times 10^6\ \mathrm{K}$, or $k_\mathrm{B}T_\mathrm{IGM} = 0.9\substack{+1.0\\-0.4}\ \mathrm{keV}$, at the virial radius – consistent with X-ray-derived temperatures of similarly massive groups. Interestingly, the method is not performing at its limit: in principle, estimates TIGM ∼ 4 × 106 K are already possible – rivalling the lowest X-ray measurements available. The technique’s future scope extends from galaxy group outskirts to the WHIM. In conclusion, we demonstrate that observations of GRGs in Cosmic Web filaments are finally sensitive enough to probe the thermodynamics of galaxy groups and beyond.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Life-cycle analysis of sustainable aviation fuel production through catalytic hydrothermolysis

Catalytic hydrothermolysis (CH) is a sustainable aviation fuel (SAF) pathway that has been recently approved for use in aircraft fuel production. In alignment with broader sustainable aviation goals, SAF production through CH requires a quantitative assessment of carbon intensity (CI) impacts. In this study, a current-day life-cycle analysis (LCA) was performed on SAF produced via CH to determine the CI. Various oily feedstocks were considered, including vegetable oils (soybean, carinata, camelina and canola) and low-burden oils and greases (corn oil, yellow grease and brown grease). Life-cycle inventory data were collected on all processes within the CH LCA boundary: feedstock cultivation and/or collection, preprocessing, hydrothermal cleanup and CH, biocrude refining, fuel transportation and end use through combustion. Baseline results show that the CH-produced SAF can be generated with CI reductions ranging from 48 to 82% compared with conventional jet fuel. Modest improvements to CI can be achieved through incremental changes to the brown grease CH process, such as relaxing the dewatering specification and implementing renewable natural gas and electricity, which could decrease the CI from 22.9 to 7.9 g CO 2 e/MJ. Total CH fuel production potential was also assessed on the basis of current or near-future feedstock availability and CI. The total biofuel production potential of CH (SAF and renewable fuel co-products) in the US sums to approximately 3487 million gallons per year, with 97% of these volumes having a CI below 50% of that for petroleum jet fuel. The study shows that from an LCA perspective, CH offers a viable SAF pathway that is comparable with existing SAF pathways like hydroprocessed esters and fatty acids.

09 BIOMASS FUELS↗
DOE OSTI2023

Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

Here, using the density functional theory-coupled Monte Carlo approach, we explored the chemical short-range order (SRO) and element segregation in equimolar CrMnFeCoNi alloy. We found that state-of-the-art approximation of random element distribution is only applicable at > 1100 K close to the melting temperature, while the Cr-Cr repulsion driving the system stabilization and accompanying the formation of cubic Cr sublattice, and mild Ni-Ni attraction are the most prominent pair interactions at lower temperatures. Chemical potential and vacancy formation energy calculations indicate that Cr is most sensitive to the local chemical environment, making Cr atoms most stabilized when the preferred SRO is introduced. While the vacancy formation is predicted equally probable among five constituting elements in the random solid solution, Cr and Ni atoms show the lowest vacancy formation energies in the structure with SRO. Furthermore, distinct element segregation was predicted in the vicinity of planar defects, including symmetric tilt grain boundary and stacking fault, which we correlated to the site- and chemistry-dependent atomic volume and bond lengths. It suggests that the local mechanical strain and bond energy induce the SRO development and element segregation: Namely, the system takes advantage of segregation of Ni atoms having large atomic volume or Cr-Cr pairs having elongated bond lengths to fill in the excess volume at defects that relaxes the mechanical strain field and optimizes bond energy distribution. The correlation between the SRO and properties of CrMnFeCoNi alloy needs further investigations, which is expected to greatly help understand and control the properties of high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Physics-based adaptivity of a spectral method for the Vlasov–Poisson equations based on the asymmetrically-weighted Hermite expansion in velocity space

We propose a spectral method for the 1D-1V Vlasov–Poisson system where the discretization in velocity space is based on asymmetrically-weighted Hermite functions, dynamically adapted via a scaling α and shifting u of the velocity variable. Specifically, at each time instant an adaptivity criterion selects new values of α and u based on the numerical solution of the discrete Vlasov–Poisson system obtained at that time step. Once the new values of the Hermite parameters α and u are fixed, the Hermite expansion is updated and the discrete system is further evolved for the next time step. The procedure is applied iteratively over the desired temporal interval. The key aspects of the adaptive algorithm are: the map between approximation spaces associated with different values of the Hermite parameters that preserves total mass, momentum and energy; and the adaptivity criterion to update α and u based on physics considerations relating the Hermite parameters to the average velocity and temperature of each plasma species. For the discretization of the spatial coordinate, we rely on Fourier functions and use the implicit midpoint rule for time stepping. The resulting numerical method possesses intrinsically the property of fluid-kinetic coupling, where the low-order terms of the expansion are akin to the fluid moments of a macroscopic description of the plasma, while kinetic physics is retained by adding more spectral terms. Moreover, the scheme features conservation of total mass, momentum and energy associated in the discrete, for periodic boundary conditions. A set of numerical experiments confirms that the adaptive method outperforms the non-adaptive one in terms of accuracy and stability of the numerical solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Knitting wormholes by entanglement in supergravity

We construct a single-boundary wormhole geometry in type IIB supergravity by perturbing two stacks of N extremal D3-branes in the decoupling limit. The solution interpolates from a two-sided planar AdS-Schwarzschild geometry in the interior, through a harmonic two-center solution in the intermediate region, to an asymptotic AdS space. The construction involves a CPT twist in the gluing of the wormhole to the exterior throats that gives a global monodromy to some coordinates, while preserving orientability. The geometry has a dual interpretation in $\mathcal{N}$ = 4 SU(2N) Super Yang-Mills theory in terms of a Higgsed SU(2N) → S(U(N) x U(N)) theory in which $\mathcal{O}$(N 2 ) degrees of freedom in each SU(N) sector are entangled in an approximate thermofield double state at a temperature much colder than the Higgs scale. We argue that the solution can be made long-lived by appropriate choice of parameters, and comment on mechanisms for generating traversability. We also describe a construction of a double wormhole between two universes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Wrought FeCrAl alloy (C26M) cladding behavior and burst under simulated loss-of-coolant accident conditions

Cladding burst experiments for FeCrAl cladding were performed in the Severe Accident Test Station facility at Oak Ridge National Laboratory. These experiments were simulated using the BISON fuel performance code to better understand the cladding plastic behavior and failure under simulated loss-of-coolant accident conditions. 3D cladding surface boundary conditions were generated using composite axial and azimuthal profiles from experiment thermocouple data. To improve the simulation analysis capabilities in BISON for cladding burst behavior, new thermal creep, plasticity, and failure stress models specific to C26M, a wrought FeCrAl alloy, were developed and implemented. Initial cladding burst results indicated a general underprediction in the failure temperature of the six cladding burst simulations versus the observed failure temperatures. Close investigation of the experiment timing versus the underlying tensile test data revealed that, compared with the tensile specimens, the cladding tubes did not experience the same long holding time at high temperatures. New tensile tests were performed at high temperatures using a temperature ramp similar to the simulated loss-of-coolant accident experiments. These new tensile curves showed an approximately 80% increase in the ultimate tensile strength of the C26M alloy, indicating that a holding time of 10 min at 700 °C and 800 °C allows annealing to change the material microstructure. Using the updated tensile properties, the burst temperatures and stresses from the simulations showed remarkable agreement with the experimental results. This study was then extended by varying the initial pressure to highlight the burst temperature difference between standard Zircaloy-4 and C26M cladding under equivalent conditions. The results show that C26M has a burst temperature that is approximately 70–130 K greater than that of Zircaloy-4. In conclusion, these modeling predictions can be further improved by collecting high-temperature tensile data for C26M beyond the temperature ranges used in this work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Variability of MHD instabilities in benign termination of high-current runaway electron beams in the JET and DIII-D tokamaks

Benign termination, in which magnetohydrodynamic (MHD) instabilities deconfine runaway electrons (REs) following hydrogenic injections, is a promising strategy for mitigating dangerous RE loads after disruptions. Recent experiments on the Joint European Torus (JET) have explored this scenario at higher pre-disruptive plasma currents than are achievable on other devices, revealing challenges in obtaining benign terminations at I p ≥2.5 MA. This work analyzes the evolution of these high-current RE beams and their terminating MHD events using fast magnetic sensor measurements and EFIT equilibrium reconstructions for approximately 40 JET and 20 DIII-D tokamak discharges. On JET, unsuccessful non-benign terminations occur at low edge safety factor (q edge ≈ 2), and are preceded by intermittent, non-terminating MHD events at higher rational qedge. Trends in the internal inductance I i indicate more peaked RE current profiles in the high-I p non-benign population, which may hinder successful recombination through re-ionization of the companion plasma. In contrast, benign terminations on JET typically occur at higher q edge ≥3 and exhibit less peaked RE current profiles. DIII-D displays a broader range of terminating edge safety factors, again correlated with the measured values. Across both tokamaks, the RE current peaking is therefore found to determine which MHD instability boundary is encountered, a result confirmed by linear resistive MHD modeling with the CASTOR3D code. Measured growth rates are similar for benign and non-benign cases, indicating that ideal MHD timescales at low density after hydrogenic injection do not alone explain efficient RE deconfinement. Instead, non-benign cases are most readily characterized by their comparably lower overall MHD perturbation amplitudes δB. These observations suggest that the interplay between ideal and resistive dynamics governs the termination process, with implications for extrapolating benign RE termination to high-I p reactor scenarios.

MHD instabilities↗
DOE OSTI2023

Thermomechanical Stress and Creep-Fatigue Analysis of a High-Temperature Prototype Receiver for Heating Particles

This work presents a three-dimensional (3D) thermomechanical model of a prototype-scale enclosed light trapping solar receiver for heating particles. Results of the thermoelastic model are used to estimate receiver lifetime under maximum flux conditions. A computational fluid dynamics (CFD) model is first developed to predict the temperature fields in a multi-panel assembly under steady operating conditions. Solar flux distributions on the receiver are obtained from the software package SolTrace and applied to the 3D thermal model. The subsequent particle heating is captured through a simplified 1D energy balance. Panel reradiation is considered through a surface-to-surface radiation model and natural convection loss to the surrounding air is captured in a representative fluid domain surrounding the receiver. The resulting temperature fields from the CFD analysis are used as inputs for a thermoelastic mechanical model with representative boundary conditions. With the resultant temperature and stress fields, a creep-fatigue damage and lifetime analysis is performed using the linear damage accumulation (LDA) theory. The Manson-Coffin formula and Larson Miller correlation are used to calculate the fatigue and creep, respectively. A maximum damage (corresponding to a 30-year service life) is defined for design assessment. The model was first developed and verified in detail by comparing with published results in the literature (temperature and stress profiles and distributions, and creep/fatigue damage fractions) for tubular solar receivers with supercritical carbon dioxide as the working fluid. It was then implemented to model a planar-cavity receiver with various design parameters. Specifically, three different design geometries are considered, and the results show that a maximum temperature of approximately 1200 K could be reached for each design with the given incident solar flux, with the main difference being the distribution of these temperatures. Preliminary resulting stresses for the small-scale prototype without design optimization vary from 20 MPa to 250 MPa for each design, with the maximum stresses occurring on the front face and concave geometry on the side of the panel. In future work, the developed methodology shown here will be applied to analyze a full-scale (50-150 MWth) receiver.

concentrated solar power↗
DOE OSTI2023

Airfoil Computational Fluid Dynamics - 9k shapes, 2 AoA's

This dataset contains aerodynamic quantities - including flow field values (momentum, energy, and vorticity) and summary values (coefficients of lift, drag, and momentum) - for 8,996 airfoil shapes, computed using the HAM2D CFD (computational fluid dynamics) model. The airfoil shapes were designed using the separable shape tensor parameterization that encodes two-dimensional shapes as elements of the Grassmann manifold. This data-driven approach learns two independent spaces of parameter from a collection of sample airfoils. The first captures large-scale, linear perturbations, and the second defines small-scale, higher-order perturbations. For this data, we used the G2Aero database of over 19,000 airfoil shapes to learn a parameter space that captured a wide array of shape characteristics. We fixed the linear deformations to be the mean over the database and sampled new shapes over a four-dimensional parameter space of higher-order perturbation. This sampling approaches allows for isolated analysis of non-linear airfoil shape deformations while holding other aspects (e.g., airfoil thickness) approximately constant. The aerodynamic quantities for the generated airfoil were obtained using the HAM2D code, which is a finite-volume Reynolds-averaged Navier-Stokes (RANS) flow solver. We employ a fifth-order WENO scheme for spatial reconstruction with Roe's flux difference scheme for inviscid flux and second-order central differencing for viscous flux. A preconditioned GMRES method is applied for implicit integration. The Spalart-Allmaras 1-eq turbulence model is used for the turbulence closure, and the Medida-Baeder 2-eq transition model is applied to account for the effects of laminar turbulent transition. The airfoil grid is generated with a total of 400 points on the airfoil surface, the initial wall-normal spacing of y+ = 1, and an outer boundary located at 300 chord lengths away from the wall. The CFD simulations are performed at a freestream Mach number of 0.1, Reynolds number of 9M, and at two angles of attack, 4 deg. and 12 deg. The simulations were performed using the Bridges-2 system at the Pittsburgh Supercomputing Center in February 2023 as part of the INTEGRATE project funded by the Advanced Research Projects Agency - Energy in the U.S. Department of Energy. The data was collected, reformatted, and preprocessed for this OEDI submission in July 2023 under the Foundational AI for Wind Energy project funded by the U.S. Department of Energy Wind Energy Technologies Office. This dataset is intended to serve as a benchmark against which new artificial intelligence (AI) or machine learning (ML) tools may be tested. Baseline AI/ML methods for analyzing this dataset have been implemented, and a link to their repository containing those models has been provided. The .h5 data file structure can be found in the GitHub Repository resource under explore_airfoil_9k_data.ipynb.

9k↗
DOE OSTI2025

Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling

This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure O 2 as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. In conclusion, these findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.

CFD Scalability↗
DOE OSTI2024

Microstructural Coarsening Kinetics and Mechanical Property Changes in Long-Term Aged Sn–Pb–Sb Solder Joints

Tin-lead-antimony (50Sn–47Pb–3Sb wt.%) soldered assemblies were mechanically tested approximately 30 years after initial production and found to have solder joints of reduced strength. The microstructure of this solder alloy exhibits a ternary eutectic structure with Sn-rich, Pb-rich, and SnSb phases. Accelerated aging was performed to evaluate solder microstructural coarsening and associated strength of laboratory solder joints to correlate these properties to the “naturally aged” solder joints. Isothermal aging was conducted at room temperature, 55, 70, 100, and 135 °C and aging times that ranged from 0.1 to 365 days. The coarsening kinetics of the Pb-rich phase were determined through optical microscopy and image analysis methods established in previous studies on binary Sn–Pb solder. A kinetic equation was developed with time exponent n of 0.43 and activation energy of 24000 J/mol, suggesting grain boundary diffusion or other fast diffusion pathways controlling the microstructural evolution. Compression testing and Vickers microhardness showed significant strength loss within the first 20–30 days after soldering; then, the microstructure and mechanical properties changed more slowly over long periods of time. Further, by combining accelerated aging data and the microstructure-based kinetics, strength predictions were made that match well with the properties of the actual soldered assemblies naturally aged for 30 years. However, aging at the highest temperature of 135 °C produced anomalous behavior suggesting that extraneous aging mechanisms are active. Therefore, data obtained at this temperature or higher should not be used. Overall, the combined microstructural and mechanical property methods used in this study confirmed that the observed reduction in strength of ~ 30-year-old solder joints can be accounted for by the microstructural coarsening that takes place during long-term solid-state aging.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reducing ion diffusion at atmospheric pressure through intermingled positive and negative ions

Increasing ion molecule reaction times for ambient ionization techniques can increase sensitivity of detection. Longer reaction times result in an increase in analyte signal relative to the reactant ion signal, however with a subsequent decrease in the total ion intensity. This loss in the total number of ions reaching the detector limits the extent to which increased reaction time can improve detection in practical applications. In this study ion loss was measured using either electric fields or gas flow to control ion transit time. Ion transit times ranged from 40 ms to 8s, which resulted in ion densities ranging from 5 x 10 6 to 2 x 10 4 ions/cm 3 , respectively. These results provide insights into practical reaction time limitations or experimental boundaries when exploring sensitivity enhancements in ambient ionization. When exploring longer reaction times with an atmospheric flow tube coupled to a mass spectrometer (AFT-MS), an additional corona discharge ionization source of the same polarity was added in an attempt to increase total ion signal, but no improvement in signal was observed. This observation suggested that there was a maximum ion density being reached by the corona discharge that could not be increased by adding more of the same polarity ions. A hypothesis was that intermingling both polarities of ions would reduce ion loss and increase the measured ion signal. When two corona discharge sources—one each of positive and negative polarity—were used simultaneously in an AFT-MS, the total ion signal of either polarity measured by the MS was approximately double the current from a single corona discharge source. An increase in the negative ion signal was also observed when ~10 parts-per-trillion vapor levels of an explosive (RDX) were introduced. In this case both the nitrate reactant ions and the RDX signal more than doubled with the addition of a corona discharge source producing positive ions. When intermingling positive and negative ions, an increase in ion current was also observed when the AFT was coupled directly to a Faraday detector or to an ion mobility spectrometer. This was the first demonstration of interfacing the AFT to an IMS. The observations and developments from this work will help in creating more portable instruments with improved sensitivity for detection of chemicals.

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