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All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

A Step Response Based Mixed-Signal BIST Approach

A new Mixed-Signal Built-in Self-test approach that is based upon the step response of a reconfigurable (or multifunction) analog block is presented in this paper. The technique requires the overlapping step response of the Circuit Under Test (CUT) for two circuit configurations. Each configuration can be realized by changing the topology of the CUT or by sampling two CUT nodes with differing step responses. The technique can effectively detect both soft and hard faults and does not require an analog-to-digital converter (ADC) and/or digital-to-analog converter( DAC). It also does not require any precision voltage sources or comparators. The approach does not require any additional analog circuits to realize the test signal generator and a two input analog multiplexer for CUT test node sampling. The paper is concluded with the application of the proposed approach to a circuit found in the work of Epstein et a1 and two ITC 97 analog benchmark circuits.

Walker, Alvernon↗
NASA NTRSDate not supplied

Extreme Environment Hot Fire Durability of Post-Processed Additively Manufactured GRCop-Alloy Combustion Chambers in LOX/Hydrogen and LOX/Methane

Extreme environment survivability of metal additive manufactured (AM) GRCop-alloy thrust chambers has been demonstrated in different bi-propellants at near stoichiometric and even oxygen rich combustion. GRCop-alloy chambers tested at NASA Marshall Space Flight Center (MSFC) have accumulated over 26,000 seconds of hot fire duration and over 500 starts. These chambers are produced using an AM process called laser powder bed fusion (L-PBF). A major feature of this process is high wall surface roughness which can be customized in post processing to leverage various performance advantages. Post-processing can include heat treatment, final machining, polishing, and welding and is key to hardware survivability in extreme environments. Surface finish enhancement techniques were applied to the hot wall and coolant channels to reduce the overall total heat load to the chamber walls. Performance optimization of various thrust class TCA’s is a strategic technology goal of NASA MSFC. Three different chamber geometries using cryogenic methane and de-ionized water as coolants were hot fire tested to obtain their life cycle, pressure drop, and heat load performances. Several 1.2K lbf LOX/H2 chambers, 1K lbf LOX/CH4 chambers, and 7K lbf LOX/CH4 chambers were tested. All post-processed configurations performed remarkably well when subjected to extreme hot fire test conditions. Streaking and blanching due to localized oxygen rich conditions were observed on some test articles in their as-built surface finish state. However, this is actually a function of the injector mixing and only serves to further establish the durability of L-PBF GRCop-alloy thrust chambers. Several different polishing techniques were applied to the hot wall and integrated coolant channels prior to hot fire testing and their performances assessed. Overall, AM produced GRCop chambers are extremely reliable, durable, and customizable to the desired performance metrics.

grcop↗
DOE OSTI2023

CFD modeling of crystallization fouling with CO 2 desorption incorporated for a falling-film evaporator in thermal desalination

Seawater flowing around horizontal tubes in falling-film evaporators is a common configuration for thermal desalination. Heat is transferred from in-tube steam condensation to the shell-side seawater by conduction through the tube wall and scaling layer, and conduction and convection to the evaporating liquid film. CO 2 is simultaneously released from seawater and mixed with the produced vapor. Fouling coupled with CO 2 desorption has deleterious impacts on both evaporation and condensation. The evaluation of spatiotemporal dependent crystallization fouling and CO 2 desorption is vital to selecting optimal operating conditions. Here, in this work, a CO 2 desorption model is integrated into CFD modeling for predictions of coupled heat and mass transfer, to understand and predict scale formation and CO 2 desorption with local and transient profiles of temperature, carbonate species concentrations, pH, and total alkalinity. The porosity of the scale layer is experimentally determined as 67.7% and invoked in the calculation of effective thermal conductivity. The simulation results reveal that high steam temperatures increase seawater total alkalinity and accelerate scale formation. The scale thickness on the bottom tube reaches 0.30 μm and 5.24 μm for steam temperatures of 60 °C and 80 °C, respectively. High salinity leads to a large CO 2 desorption rates. The CO 2 desorption rate increases 43% when the seawater salinity increases from 35 to 55 g/kg. The effects of operating conditions on carbonate speciation and pH have been compared and analyzed. This model can serve as a comprehensive tool for the design of thermal desalination systems and optimal operation.

42 ENGINEERING↗
DOE OSTI2022

Resource Recovery and Environmental Protection in Wyoming’s Greater Green River Basin Using Selective Nanostructured Membranes (Final Report)

Produced water (PW) represents a sizable waste stream that is co-generated with oil and natural gas production. In 2021 Wyoming ranked 8th and 9th, respectively in domestic oil and natural gas production. In 2017 Wyoming ranked as the 4th highest generator of PW in the U.S, accounting for 7% of the total volume generated. In the context of being the 3rd most arid state in the U.S., the value of water reuse becomes obvious. PW reuse, and resource recovery, in any form requires some level of treatment to remove particulates, residual (free, dispersed) hydrocarbons, organics, and salts. The level of treatment depends on the requirements of the reuse, or resource recovery, application. PW management systems in Wyoming employ in order of volume of PW managed the following management strategies: reinjection for enhanced oil recovery, surface discharge, deep well injection, evaporation ponds (impoundments), and commercial management/treatment. Complicating treatment efforts are the relatively high concentrations of organics (natural and synthetic), dispersed/free hydrocarbons, benzene-toluene-ethylbenzene, and xylenes (BTEX) compounds, biologicals, salts, and minerals. Hydrocarbons (dispersed/dissolved crude oils) and BTEX compounds, as well as synthetic organics, present economic and environmental concerns. The former represents lost revenue, while the latter results in negative environmental impacts like emissions from surface impoundments. The overall objective of this proposal was to synthesize superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes for selectively concentrating and then separating BTEX compounds and oil and grease (O&G) from PW originating from the Greater Green River Basin (GGRB) in Wyoming. Three specific research aims were pursued to accomplish this overall objective. This final report details the development of the superhydrophobic and superhydrophilic membranes, as well as the design of the membrane module prototypes specifically. The technoeconomic assessment is separately reported in another document. 1. Aim #1 – Material optimization and performance evaluation of superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes made by electrospinning/spraying. 2. Aim #2 – Design and construction of cross-flow membrane modules for selectively concentrating and then separating BTEX/oil from GGRB produced water. 3. Aim #3 – Techno-economic assessment of BTEX/oil recovery, and clean water production, using superhydrophilic/oleophobic and superhydrophobic/oleophilic membrane separation for GGRB PW. Superhydrophobic membranes were synthesized by electrospinning poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) nanofibers onto polyester (PET) substrates and electrospraying nano-carbon black/PVDF-HFP onto the nanofibrous layer. These membranes were characterized by high (>8000 liters per square meter per hour per bar (LMH/bar)) permeance values for pure hydrocarbon phases and a high hydrocarbon selectivity (>96%) when treating GGRB PW. All results were obtained when operating the membrane in a crossflow configuration representative of actual field operating conditions. Solvent/oil properties, specifically viscosity and total surface energy/tension, affected permeance across the membrane, which resulted in light mineral oil (394 LMH/bar) and o-xylene (1834 LMH/bar) being characterized by lower permeance values in the pure phase tests. Mixed phase fluxes between 40 to 80 LMH were obtained for the PW when operating the membrane at a feed pressure of 0.3 bar. Flux decreased as the mixed phase concentration in the feed decreased pointing to the importance of maximizing the collision efficiency between the emulsion and the membrane surface and maximizing the emulsion concentration in the feed and the turbulence within the feed channel. These tests demonstrated that the superhydrophobic membranes developed here are a viable hydrocarbon recovery method for GGRB PWs and should be pursued for testing in pilot-scale trials. Superhydrophilic membranes were successfully synthesized via electrospinning/spraying using polyacrylonitrile (PAN) nanofibers as a base nanofibrous matrix. Integration of polyaniline (PANI) into the nanofibrous matrix produced a superior membrane, for water filtration applications, relative to PAN alone and reduced graphene oxide (RGO) when integrated into the nanofibrous matrix. This conclusion was based on the PANI-PAN resistance to flux loss (fouling) when treating model solvent/oil solutions representative of GGRB PWs and field collected PW from the GGRB. The synthesized PAN membranes outperformed a commercially available PAN membrane designed for oil/water separation. This finding indicates that the surface chemical and physical characteristics of the electrospun membranes presents improved properties for filtration of challenging waters like GGRB PWs. The electrospun membranes therefore show promise overall as a substitute for conventionally polymerized membranes in PW treatment applications. The PANI-PAN membrane specifically presents superior performance characteristics for concentration O&G prior to treatment by the hydrocarbon recovery membrane and producing high-quality filtrate for reuse and/or additional treatment (desalination).

02 PETROLEUM↗
NASA NTRS1972

A theoretical study of mixing downstream of transverse injection into a supersonic boundary layer

A theoretical and analytical study was made of mixing downstream of transverse hydrogen injection, from single and multiple orifices, into a Mach 4 air boundary layer over a flat plate. Numerical solutions to the governing three-dimensional, elliptic boundary layer equations were obtained using a general purpose computer program. Founded upon a finite element solution algorithm. A prototype three-dimensional turbulent transport model was developed using mixing length theory in the wall region and the mass defect concept in the outer region. Excellent agreement between the computed flow field and experimental data for a jet/freestream dynamic pressure ratio of unity was obtained in the centerplane region of the single-jet configuration. Poorer agreement off centerplane suggests an inadequacy of the extrapolated two-dimensional turbulence model. Considerable improvement in off-centerplane computational agreement occured for a multi-jet configuration, using the same turbulent transport model.

Baker, A. J.↗
NASA NTRS1992

Computational study of single-expansion-ramp nozzles with external burning

A computational investigation of the effects of external burning on the performance of single expansion ramp nozzles (SERN) operating at transonic speeds is presented. The study focuses on the effects of external heat addition and introduces a simplified injection and mixing model based on a control volume analysis. This simplified model permits parametric and scaling studies that would have been impossible to conduct with a detailed CFD analysis. The CFD model is validated by comparing the computed pressure distribution and thrust forces, for several nozzle configurations, with experimental data. Specific impulse calculations are also presented which indicate that external burning performance can be superior to other methods of thrust augmentation at transonic speeds. The effects of injection fuel pressure and nozzle pressure ratio on the performance of SERN nozzles with external burning are described. The results show trends similar to those reported in the experimental study, and provide additional information that complements the experimental data, improving our understanding of external burning flowfields. A study of the effect of scale is also presented. The results indicate that combustion kinetics do not make the flowfield sensitive to scale.

Yungster, Shaye↗
NASA NTRS1999

Fuzzy Control Hardware for Segmented Mirror Phasing Algorithm

This paper presents a possible implementation of a control model developed to phase a system of segmented mirrors, with a PAMELA configuration, using analog fuzzy hardware. Presently, the model is designed for piston control only, but with the foresight that the parameters of tip and tilt will be integrated eventually. The proposed controller uses analog circuits to exhibit a voltage-mode singleton fuzzifier, a mixed-mode inference engine, and a current-mode defuzzifier. The inference engine exhibits multiplication circuits that perform the algebraic product composition through the use of operational transconductance amplifiers rather than the typical min-max circuits. Additionally, the knowledge base, containing exemplar data gained a priori through simulation, interacts via a digital interface.

Roth, Elizabeth↗
NASA NTRS2011

Seal Joint Analysis and Design for the Ares-I Upper Stage LOX Tank

The sealing capability of the Ares-I Upper Stage liquid oxygen tank-to-sump joint is assessed by analyzing the deflections of the joint components. Analyses are performed using three-dimensional symmetric wedge finite element models and the ABAQUS commercial finite element software. For the pressure loads and feedline interface loads, the analyses employ a mixed factor of safety approach to comply with the Constellation Program factor of safety requirements. Naflex pressure-assisted seals are considered first because they have been used successfully in similar seal joints in the Space Shuttle External Tank. For the baseline sump seal joint configuration with a Naflex seal, the predicted joint opening greatly exceeds the seal design specification. Three redesign options of the joint that maintain the use of a Naflex seal are studied. The joint openings for the redesigned seal joints show improvement over the baseline configuration; however, these joint openings still exceed the seal design specification. RACO pressure-assisted seals are considered next because they are known to also be used on the Space Shuttle External Tank, and the joint opening allowable is much larger than the specification for the Naflex seals. The finite element models for the RACO seal analyses are created by modifying the models that were used for the Naflex seal analyses. The analyses show that the RACO seal may provide sufficient sealing capability for the sump seal joint. The results provide reasonable data to recommend the design change and plan a testing program to determine the capability of RACO seals in the Ares-I Upper Stage liquid oxygen tank sump seal joint.

Phillips, Dawn R.↗
NASA NTRS2015

Multipurpose Pressure Vessel Scanner and Photon Doppler Velocimetry

Critical flight hardware typically undergoes a series of nondestructive evaluation methods to screen for defects before it is integrated into the flight system. Conventionally, pressure vessels have been inspected for flaws using a technique known as fluorescent dye penetrant, which is biased to inspector interpretation. An alternate method known as eddy current is automated and can detect small cracks better than dye penetrant. A new multipurpose pressure vessel scanner has been developed to perform internal and external eddy current scanning, laser profilometry, and thickness mapping on pressure vessels. Before this system can be implemented throughout industry, a probability of detection (POD) study needs to be performed to validate the system's eddy current crack/flaw capabilities. The POD sample set will consist of 6 flight-like metal pressure vessel liners with defects of known size. Preparation for the POD includes sample set fabrication, system operation, procedure development, and eddy current settings optimization. For this, collaborating with subject matter experts was required. This technical paper details the preparation activities leading up to the POD study currently scheduled for winter 2015/2016. Once validated, this system will be a proven innovation for increasing the safety and reliability of necessary flight hardware. Additionally, testing of frangible joint requires Photon Doppler Velocimetry (PDV) and Digital Image Correlation instrumentation. There is often noise associated with PDV data, which necessitates a frequency modulation (FM) signal-to-noise pre-test. Generally, FM radio works by varying the carrier frequency and mixing it with a fixed frequency source, creating a beat frequency which is represented by audio frequency that can be heard between about 20 to 20,000 Hz. Similarly, PDV reflects a shifted frequency (a phenomenon known as the Doppler Effect) from a moving source and mixes it with a fixed source frequency, which results in a beat frequency. However, for PDV, discerning the signal from the noise is difficult without a moving source to induce the modulation. A rotating wheel is currently being used as the moving source but its configuration is impractical and has cumbersome placement inside the current frangible joint test cell. As a way to combat this problem and verify a satisfactory signal-to-noise ratio, a reflective moving crystal piezo will be used to modulate a beat frequency, and an absorptive target will be used to block the signal in order to determine any back reflection coming from the probe and discern the true signal-to-noise ratio. The piezo will be mounted and inserted onto the test table on an extendable telescopic antenna grounded by a magnetic base in the test zone. This piezo configuration will be more compatible within the test zone and allow for easy removal of the disk following acceptable signal verification and prior to frangible joint tests.

Ellis, Tayera↗
NASA NTRS2015

Multipurpose Pressure Vessel Scanner and Photon Doppler Velocimetry

Critical flight hardware typically undergoes a series of nondestructive evaluation methods to screen for defects before it is integrated into the flight system. Conventionally, pressure vessels have been inspected for flaws using a technique known as fluorescent dye penetrant, which is biased to inspector interpretation. An alternate method known as eddy current is automated and can detect small cracks better than dye penetrant. A new multipurpose pressure vessel scanner has been developed to perform internal and external eddy current scanning, laser profilometry, and thickness mapping on pressure vessels. Before this system can be implemented throughout industry, a probability of detection (POD) study needs to be performed to validate the system’s eddy current crack/flaw capabilities. The POD sample set will consist of 6 flight-like metal pressure vessel liners with defects of known size. Preparation for the POD includes sample set fabrication, system operation, procedure development, and eddy current settings optimization. For this, collaborating with subject matter experts was required. This technical paper details the preparation activities leading up to the POD study currently scheduled for winter 2015/2016. Once validated, this system will be a proven innovation for increasing the safety and reliability of necessary flight hardware.Additionally, testing of frangible joint requires Photon Doppler Velocimetry (PDV) and Digital Image Correlation instrumentation. There is often noise associated with PDV data, which necessitates a frequency modulation (FM) signal-to-noise pre-test. Generally, FM radio works by varying the carrier frequency and mixing it with a fixed frequency source, creating a beat frequency which is represented by audio frequency that can be heard between about 20 to 20,000 Hz. Similarly, PDV reflects a shifted frequency (a phenomenon known as the Doppler Effect) from a moving source and mixes it with a fixed source frequency, which results in a beat frequency. However, for PDV, discerning the signal from the noise is difficult without a moving source to induce the modulation. A rotating wheel is currently being used as the moving source but its configuration is impractical and has cumbersome placement inside the current frangible joint test cell. As a way to combat this problem and verify a satisfactory signal-to-noise ratio, a reflective moving crystal piezo will be used to modulate a beat frequency, and an absorptive target will be used to block the signal in order to determine any back reflection coming from the probe and discern the true signal-to noise ratio. The piezo will be mounted and inserted onto the test table on an extendable telescopic antenna grounded by a magnetic base in the test zone. This piezo configuration will be more compatible within the test zone and allow for easy removal of the disk following acceptable signal verification and prior to frangible joint tests.Additionally, topics of what was learned and smaller tasks given at White Sands Test Facility (WSTF) will be discussed. All statements in this paper are newly gained knowledge of what I have learned, observed, and have done while at WSTF.

Ellis, Tayera↗
NASA NTRSDate not supplied

Improvements in Simulating a Mach 0.80 Transonic Truss-Braced Wing Configuration using the Spalart-Allmaras and k-ω SST Turbulence

Teams from the NASA Ames Research Centers (ARC) and Langley Research Center (LaRC) have been working on validating their computational fluid dynamics (CFD) results for the Boeing Mach 0.80 Transonic Truss-Braced Wing (TTBW) configuration. Experimental data used for the validation were gathered from a test conducted of a 4.5% scale Mach 0.80 TTBW model in the NASA Ames Research Center 11-by 11-Foot Transonic Wind Tunnel. The CFD simulations were initially run with both LAVA and USM3D Mixed Element solvers utilizing the Spalart-Allmaras (SA) turbulence model. A discrepancy was observed between CFD and experimental loads and moments ranging on average from 0.047 to 0.063 for lift coefficient, 16.5 to 27 in drag counts, and -0.02 to -0.032 for pitching moment, varying with the solver used. With introducing the refactored version of LAVA these values dropped to 0.034 to 0.047 for lift coefficient, 7.74 to 16.5 in drag counts, and lastly -0.012 to -0.02 for pitching moment. Based on findings from Boeing, who observed an improved comparison to experimental data when using the k-ω Shear Stress Transport (SST) turbulence model, the NASA teams conducted simulations with SST to investigate turbulence modeling sensitivities. OVERFLOW and USM3D V6 solvers were used for the comparison of SST and SA simulations. CFD results using the SST turbulence model demonstrate an improvement in matching with experimental CL values, reducing the discrepancies seen by 0.021-0.055 (62-93% reduction in discrepancy respective to the OVERFLOW and USM3D V6). The SST model has varying effects on CD, based on the solver / grid paradigm; for USM3D this prediction is only improved at higher angles of attack (above the cruise design point) resulting in a reduced discrepancy of 8.8–25 drag counts However, at the mid-to-low angles of attack, SST increases the CD discrepancy by 4-55 counts, increasing at lower angles of attack. For OVERFLOW this discrepancy only exists at the low angles of attack and maxes out at 10 counts of drag. Above α = 1.5° OVERFLOW SST reduces discrepancy by 9.3 drag counts on average.

AATT↗
DOE OSTI2022

Processes for the conversion of mixed oxygenates feedstocks to hydrocarbon fuels

A method for forming a desired hydrocarbon fuel product from a mixed oxygenate feedstock by utilizing chemical processes to form ketones from the oxygenate feed, upgrade the ketones, recycle selected upgraded ketones through the upgrading process to obtain a desired intermediate and hydrogenating the desired intermediate to obtain the desired hydrocarbon fuel product. In various alternative configurations and embodiments this can be accomplished in a number of ways, and originate in a number of different positions and occasions.

Kallupalayam Ramasamy, Karthikeyan↗
DOE OSTI2024

Computing equilibrium free energies through a nonequilibrium quench

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using reweighting or through Monte Carlo exchanges between replicas at higher temperatures. A recent paper [G. M. Rotskoff and E. Vanden-Eijnden, Phys. Rev. Lett. 122, 150602 (2019)] demonstrated that accurate equilibrium densities of states can also be computed through a nonequilibrium “quench” process, where sampling is performed at a higher temperature to encourage rapid mixing and then quenched to lower energy states with dissipative dynamics. Here, we provide an implementation of the quench dynamics in LAMMPS and evaluate a new formulation of nonequilibrium estimators for the computation of partition functions or free energy surfaces (FESs) of molecular systems. We show that the method is exact for a minimal model of N-independent harmonic springs and use these analytical results to develop heuristics for the amount of quenching required to obtain accurate sampling. We then test the quench approach on alanine dipeptide, where we show that it gives an FES that is accurate near the most stable configurations using the quench approach but disagrees with a reference umbrella sampling calculation in high FE regions. We then show that combining quenching with umbrella sampling allows the efficient calculation of the free energy in all regions. Moreover, by using this combined scheme, we obtain the FES across a range of temperatures at no additional cost, making it much more efficient than standard umbrella sampling if this information is required. Finally, we discuss how this approach can be extended to solute tempering and demonstrate that it is highly accurate for the case of solvated alanine dipeptide without any additional modifications.

Chemistry↗
NASA NTRS1998

Study of a Wake Recovery Mechanism in a High-Speed Axial Compressor Stage

This work addresses the significant differences in compressor rotor wake mixing loss which exist in a stage environment relative to a rotor in isolation. The wake decay for a rotor in isolation is due solely to viscous dissipation which is an irreversible process and thus leads to a loss in both total pressure and efficiency. Rotor wake decay in the stage environment is due to both viscous mixing and the inviscid strain imposed on the wake fluid particles by the stator velocity field. This straining process, referred to by Smith (1993) as recovery, is reversible and for a 2D rotor wake leads to an inviscid reduction of the velocity deficit of the wake. A model for the rotor wake decay process is developed and used to quantify the viscous dissipation effects relative to those of inviscid wake stretching. The model is verified using laser anemometer measurements acquired in the wake of a transonic rotor operated in isolation and in a stage configuration at near peak efficiency and near stall operating conditions. Additional insight is provided by a time-accurate 3D Navier-Stokes simulation of the compressor stator flow field at the corresponding stage loading levels. Results from the wake decay model exhibit good agreement with the experimental data. Data from the model, laser anemometer measurements, and numerical simulations indicate that for the rotor/stator spacing used in this work, which is typical of core compressors, rotor wake straining (stretching) is the primary decay process in the stator passage with viscous mixing playing only a minor role. The implications of these results on compressor stage design are discussed.

VanZante, Dale E.↗
DOE OSTI2020

Relativistic configuration-interaction and many-body-perturbation-theory calculations of U i hyperfine constants

Neutral uranium (U i) is a very difficult atom for theoretical calculations due to a large number (six) of valence electrons, strong valence-valence and valence-core correlations, high density of states, and relativistic effects. Configuration-interaction many-body perturbation theory (CI-MBPT) can efficiently treat valence-core correlations and relativistic effects, but because the formalism was developed for a Dirac-Hartree-Fock (DHF) starting potential that does not contain valence electrons, quite large CI space is needed to compensate for the + 6 charge of such a potential. Much more efficient is the relativistic configuration-interaction (RCI) approach, which uses a relatively accurate starting DHF potential that includes some valence electrons to make the valence-electron Hamiltonian diagonally dominated for some states. Here we report calculations of U i hyperfine constants of several low-energy states using the RCI method with the starting potential that includes four f valence electrons. With this starting potential, it is possible to use the single-configuration approximation or small basis sets to obtain quite accurate results for hyperfine-structure constants. In fact, by scaling the nuclear magnetic moment, the agreement for five levels was within 5% and a new magnetic moment can be recommended, 0.43(2). When two states are mixed, it is difficult to predict the exact mixing fractions, so in this case we proposed a method in which the mixing fraction is found by optimization of one parameter in the MBPT correction to obtain correct g factors. The resulting hyperfine constants are significantly improved. Finally, the CI-MBPT approach was also tested, with some success for low-energy states, with the limited basis set. The methods investigated here can be further developed to include more extensive data sets to improve accuracy and can be applied to other atoms and for calculations of other properties, for example, relevant to fundamental symmetry tests.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Simplex‐based model for nanoparticle grain identification in four‐dimensional scanning transmission electron microscopy data

Grain identification in polycrystalline nanoparticles, for example, determining which crystal phases are present at each spatial location, is fundamental to materials characterisation. This is particularly challenging when grains overlap extensively, as commonly occurs in four-dimensional scanning transmission electron microscopy (4D-STEM) datasets. We propose a simplex-based model (SBM) in which each simplex vertex represents the diffraction pattern (DP) of a pure grain, and the simplex edges and interior represent overlapping grains. Our SBM grain identification algorithm operates on the Bragg disk (BD) data matrix distilled from the 4D-STEM data to identify the grain membership at each scan position, together with a BD feature matrix whose columns represent the DPs for each constituent grain, which is important for identifying the crystal structure of each grain. We solve the model using a two-stage algorithm. In Stage 1, we adapt a linear mixing algorithm to estimate an initial BD feature matrix whose columns represent DPs of potentially overlapping grains. Our Stage 2 algorithm incorporates sparsity considerations to transform the initial BD feature matrix so that its columns represent DPs of pure grains. Using simulated datasets with various grain configurations, we demonstrate that SBM recovers both the BD feature matrix and membership maps more accurately than existing methods, even when a grain lacks any pure region and completely overlaps with other grains.

4D-STEM segmentation↗
DOE OSTI2024

Evaluation of Minimum NOx Emission From Ammonia Combustion

Abstract Ammonia (NH3) is being explored as a hydrogen carrier with no carbon emissions. However, if burned directly as NH3, rather than being completely decomposed back to N2/H2, the fuel-bound nitrogen comes with a potentially significant NOx emissions penalty. Indeed, several existing studies are showing ammonia combustion NOx emissions that exceed current natural gas fueled, DLN technologies by one to two orders of magnitude. Therefore, it is important to establish the theoretical minimum NOx emissions for an ammonia combustor, to determine how much NOx levels can be reduced via further technology development. In other words, the purpose of this work is not to analyze the performance of a specific combustor but, rather, the fundamental limits of what is achievable. This study quantifies this minimum NOx level for a two-stage combustor system for a given combustor exit temperature and residence time, with a constraint on unburned fuel levels. As expected, the optimum configuration is a rich front end combustor to burn and crack ammonia with significant H2 production, followed by an NO relaxation reactor, followed by a lean stage that consumes the remaining H2. The optimum residence time and stoichiometry of each zone are determined in the fast mixing limit, which essentially balances between NOx production in the primary and secondary zones. These results show minimum NOx levels are in 200–400 ppm range at 1 bar, but drop to levels of ∼25 ppm at 20 bar. These NOx emissions are dominated by NOx production in the primary stage which relaxes to equilibrium levels quite slowly. As processes controlling NOx relaxation to equilibrium in the primary stage dominate overall NO emission levels, combustor NOx sensitivities are essentially opposite that of natural gas fired, DLN systems. Specifically, NOx values drop with increased combustor residence time, increased pressure, and increased combustor exit temperature. These results also suggest that the most important strategy for NOx minimization is to provide sufficient relaxation time after the primary zone for NOx to approach equilibrium—this can be done via kinetic means to accelerate this relaxation rate, such as enhancing pressure or temperature, or increasing residence times. Indeed, this work shows that low pressure combustors specifically optimized for ammonia will have residence times that are one to two orders of magnitude larger than current natural gas systems. By doing so, NOx levels below 10 ppm may be achievable. Finally, we discuss the sensitivity of these values to uncertainties in ammonia kinetics.

Engineering↗
DOE OSTI2023

FLASH: FPGA-Accelerated Smart Switches with GCN Case Study

Some communication switches, e.g., the Mellanox SHArP and those in the IBM BlueGene clusters, are augmented to process packets at the application level with fixed-function collectives. This approach, however, lacks flexibility, which limits their applicability in diverse and dynamic workloads. Recently, a new type of programmable packet processor, which uses high-level languages, e.g., P4, has emerged as possible candidates. P4-based switches, however, fall short in certain applications, including machine learning, where capabilities not currently supported by P4 are needed. These include more complex calculation, such as sparse computation and fused multiply-accumulate, data-intensive floating point operations, data reuse, and significant memory. The problem addressed here is that such a switch augmentation needs to support: a large amount of state, significant flexible compute capability, and ease of programming, all while maintaining full functionality, including ensuring high throughput, and demonstrating utility. In this work, we propose a programmable look-aside-type accelerator that can be embedded into, or attached to, existing communication switch pipelines and that is capable of processing packets at line-rate. The proposed in-switch accelerator is based on mixing an ISA (subset of RISC-V instructions) with dataflow graphs (found in CGRAs). To augment performance, vector instructions are also supported. To facilitate usability, we have developed a complete toolchain to compile user-provided C/C++ codes to appropriate back-end instructions for configuring the accelerator. While this approach is flexible enough to support various workloads, in this paper, we consider Graph Convolutional Networks (GCNs) as a case study. Experimental results show that this approach considerably improves the performance of distributed GCN applications.

Haghi, Pouya↗