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

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At least 253 records · Page 14

Aggregate data‐driven dynamic modeling of active distribution networks with DERs for voltage stability studies

Abstract Electric distribution networks increasingly host distributed energy resources based on power electronic converter (PEC) toward active distribution networks (ADN). Despite advances in computational capabilities, electromagnetic transient models are limited in scalability because of their reliance on exact data about the distribution system and each of its components. Similarly, the use of the DER_A model, which is intended to examine the combined dynamic behavior of many DERs, is limited by the difficulty in parameterization. There is a need for improved dynamic models of DERs for use in large power system simulations for stability analysis. This paper proposes an aggregate model‐free, data‐driven approach for deriving a dynamic partitioned model (DPM) of ADNs. Detailed residential distribution feeders were first developed, including PEC‐based DERs and composite load models (CMLDs), from which the aggregated DPM was derived. The performance was evaluated through various case studies and validated against the detailed ADN model and state‐of‐the‐art DER_A model with CMLD. The data‐driven DPM achieved a of over 90%, accurately representing the aggregated dynamic behavior of ADNs. Furthermore, the DPM significantly accelerated the simulation process with a computational speedup of 68 times compared to the detailed ADN and a 3.5 times speedup compared to the DER_A CMLD model.

42 ENGINEERING↗

Are light curve classification metrics good proxies for SN Ia cosmological constraining power?

Context. When selecting a light curve classifier for use as part of a photometric supernova Ia (SN Ia) cosmological analysis, it is common to make decisions based on metrics of classification performance, such as the contamination within the photometrically classified SN Ia sample, rather than a measure of cosmological constraining power. If the former is an appropriate proxy for the latter, this practice would eliminate the computational expense of a full cosmology forecast in the analysis pipeline design process. Aims. This study tests the assumption that light curve classification metrics are an appropriate proxy for cosmology metrics. Methods. We emulated photometric SN Ia cosmology light curve samples with controlled contamination rates of individual contaminant classes and evaluated each of them under a set of classification metrics. We then derived cosmological parameter constraints from all samples under two common analysis approaches and quantified the impact of contamination by each contaminant class on the resulting cosmological parameter estimates. Results. We observe that cosmology metrics are sensitive to both the contamination rate and the class of the contaminating population, whereas the classification metrics are shown to be insensitive to the latter. Conclusions. Based on these findings, we discourage any exclusive reliance on light curve classification-based metrics for analysis design decisions, which (counterintuitively) include but are not limited to the classifier choice. Instead, we recommend optimising science analysis pipeline design choices using a metric of the information gained about the physical parameters of interest.

79 ASTRONOMY AND ASTROPHYSICS↗

WLCG Authorisation from X.509 to Tokens

The WLCG Authorisation Working Group was formed in July 2017 with the objective to understand and meet the needs of a future-looking Authentication and Authorisation Infrastructure (AAI) for WLCG experiments. Much has changed since the early 2000s when X.509 certificates presented the most suitable choice for authorisation within the grid; progress in token based authorisation and identity federation has provided an interesting alternative with notable advantages in usability and compatibility with external (commercial) partners. The need for interoperability in this new model is paramount as infrastructures and research communities become increasingly interdependent. Over the past two years, the working group has made significant steps towards identifying a system to meet the technical needs highlighted by the community during staged requirements gathering activities. Enhancement work has been possible thanks to externally funded projects, allowing existing AAI solutions to be adapted to our needs. A cornerstone of the infrastructure is the reliance on a common token schema in line with evolving standards and best practices, allowing for maximum compatibility and easy cooperation with peer infrastructures and services. We present the work of the group and an analysis of the anticipated changes in authorisation model by moving from X.509 to token based authorisation. A concrete example of token integration in Rucio is presented.

Bockelman, Brian↗

Computational discovery of stable and metastable ternary oxynitrides

Materials design from first principles enables exploration of uncharted chemical spaces. Extensive computational searches have been performed for mixed-cation ternary compounds, but mixed-anion systems are gaining increased interest as well. Central to computational discovery is the crystal structure prediction, where the trade-off between reliance on prototype structures and size limitations of unconstrained sampling has to be navigated. We approach this challenge by letting two complementary structure sampling approaches compete. We use the kinetically limited minimization approach for high-throughput unconstrained crystal structure prediction in smaller cells up to 21 atoms. On the other hand, ternary—and, more generally, multinary—systems often assume structures formed by atomic ordering on a lattice derived from a binary parent structure. Thus, we additionally sample atomic configurations on prototype lattices with cells up to 56 atoms. Using this approach, we searched 65 different charge-balanced oxide–nitride stoichiometries, including six known systems as the control sample. The convex hull analysis is performed both for the thermodynamic limit and for the case of synthesis with activated nitrogen sources. We identified 34 phases that are either on the convex hull or within a viable energy window for potentially metastable phases. We further performed structure sampling for “missing” binary nitrides whose energies are needed for the convex hull analysis. Among these, we discovered metastable Ce3N4 as a nitride analog of the tetravalent cerium oxide, which becomes stable under slightly activated nitrogen condition µN > +0.07 eV. Given the outsize role of CeO2 in research and application, Ce3N4 is a potentially important discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of these models can require lengthy effort due to the lack of a systematic approach for their development. In this work, we discuss the use of the Chebyshev Interaction Model for Efficient Simulation (ChIMES) to create rapidly parameterized DFTB models, which exhibit strong transferability due to the inclusion of many-body interactions that might otherwise be inaccurate. We apply our modeling approach to silicon polymorphs and review previous work on titanium hydride. We also review the creation of a general purpose DFTB/ChIMES model for organic molecules and compounds that approaches hybrid functional and coupled cluster accuracy with two orders of magnitude fewer parameters than similar neural network approaches. In all cases, DFTB/ChIMES yields similar accuracy to the underlying quantum method with orders of magnitude improvement in computational cost. In conclusion, our developments provide a way to create computationally efficient and highly accurate simulations over varying extreme thermodynamic conditions, where physical and chemical properties can be difficult to interrogate directly, and there is historically a significant reliance on theoretical approaches for interpretation and validation of experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

With the growing reliance of modern supercomputers on accelerator-based architecture such a graphics processing units (GPUs), the development and optimization of electronic structure methods to exploit these massively parallel resources has become a recent priority. While significant strides have been made in the development GPU accelerated, distributed memory algorithms for many modern electronic structure methods, the primary focus of GPU development for Gaussian basis atomic orbital methods has been for shared memory systems with only a handful of examples pursing massive parallelism. Here in this work, we present a set of distributed memory algorithms for the evaluation of the Coulomb and exact exchange matrices for hybrid Kohn–Sham DFT with Gaussian basis sets via direct density-fitted (DF-J-Engine) and seminumerical (sn-K) methods, respectively. The absolute performance and strong scalability of the developed methods are demonstrated on systems ranging from a few hundred to over one thousand atoms using up to 128 NVIDIA A100 GPUs on the Perlmutter supercomputer.

97 MATHEMATICS AND COMPUTING↗

Estimating the carbon footprint of computational fluid dynamics

In this study, computational resources have grown exponentially in the past few decades. These machines make possible research and design in fields as diverse as medicine, astronomy, and engineering. Despite ever-increasing computational capabilities, direct simulation of complex systems has remained challenging owing to the degrees of freedom involved. At the cusp of exascale computing, high-resolution simulation of practical problems with minimal model assumptions may soon experience a renaissance. However, growing reliance on modern computers comes at the cost of a growing carbon footprint. To illustrate this, we examine historic computations in fluid dynamics where larger computers have afforded the opportunity to simulate flows at increasingly relevant Reynolds numbers. Under a variety of flow configurations, the carbon footprint of such simulations is found to scale roughly with the fourth power of Reynolds number. This is primarily explained by the computation cost in core-hours, which is also described by similar scaling, though regional differences in renewable energy use also play a role. Using the established correlation, we examine a large database of simulations to develop estimates for the carbon footprint of computational fluid dynamics in a given year. Collectively, the analysis provides an additional benchmark for new computations where, in addition to balancing considerations of model fidelity, carbon footprint should also be considered.

42 ENGINEERING↗

Correlation function metrology for warm dense matter: Recent developments and practical guidelines

X-ray Thomson scattering (XRTS) has emerged as a valuable diagnostic for matter under extreme conditions, as it captures the intricate many-body physics of the probed sample. Recent advances, such as the model-free temperature diagnostic of Dornheim et al. [Nat. Commun. 13 , 7911 (2022)], have demonstrated how much information can be extracted directly within the imaginary-time formalism. However, since the imaginary-time formalism is a concept often difficult to grasp, we provide here a systematic overview of its theoretical foundations and explicitly demonstrate its practical applications to temperature inference, including relevant subtleties. Furthermore, we present recent developments that enable the determination of the absolute normalization, Rayleigh weight, and density from XRTS measurements without reliance on uncontrolled model assumptions. Finally, we outline a unified workflow that guides the extraction of these key observables, offering a practical framework for applying the method to interpret experimental measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Heritable gene editing in tomato through viral delivery of isopentenyl transferase and single-guide RNAs to latent axillary meristematic cells

Realizing the full potential of genome editing for crop improvement has been slow due to inefficient methods for reagent delivery and the reliance on tissue culture for creating gene-edited plants. RNA viral vectors offer an alternative approach for delivering gene engineering reagents and bypassing the tissue culture requirement. Viruses, however, are often excluded from the shoot apical meristem, making virus-mediated gene editing inefficient in some species. Here, we developed effective approaches for generating gene-edited shoots in Cas9-expressing transgenic tomato plants using RNA virus-mediated delivery of single-guide RNAs (sgRNAs). RNA viral vectors expressing sgRNAs were either delivered to leaves or sites near axillary meristems. Trimming of the apical and axillary meristems induced new shoots to form from edited somatic cells. To further encourage the induction of shoots, we used RNA viral vectors to deliver sgRNAs along with the cytokinin biosynthesis gene, isopentenyl transferase. Abundant, phenotypically normal, gene-edited shoots were induced per infected plant with single and multiplexed gene edits fixed in the germline. The use of viruses to deliver both gene editing reagents and developmental regulators overcomes the bottleneck in applying virus-induced gene editing to dicotyledonous crops such as tomato and reduces the dependency on tissue culture.

59 BASIC BIOLOGICAL SCIENCES↗

Thermal-Hydraulic-Mechanical Modeling and Simulation of Sodium-Potassium–Cooled MARVEL Microreactor Core

The U.S. Department of Energy's Microreactor Program, with Idaho National Laboratory's development of a nuclear microreactor applications test bed named MARVEL, aims to support R&D for the deployment of small, transportable reactors across civilian, industrial, and defense sectors. The MARVEL microreactor, an 85-kWth thermal fission reactor, incorporates TRIGA nuclear fuel and a sodium-potassium eutectic as its primary coolant, designed for safety and efficiency, with natural circulation eliminating the risk of critical heat flux conditions. The reliance on natural circulation for primary cooling means the reactor avoids using fuel spacers to minimize core pressure drop, which could disrupt the primary coolant's natural flow. However, the reactor core’s tight P/D ratio of 1.05, in the absence of fuel spacers, could pose a risk of fuel rod contact and increased peak cladding temperatures. To ensure the reactor safety, this study conducted computational modeling and simulations to investigate the reactor's thermal-hydraulic-mechanical characteristics, including the reactor core heat transfer coefficients, the potential for rod-to-rod contact, and assessed its impact on peak cladding temperature and overall reactor safety. The computational analyses of the MARVEL microreactor core revealed that the thermal deformation of fuel rods under worst-case scenario may lead to the fuel rod contact, but the peak cladding temperatures will remain significantly lower than the safety criteria, ensuring the safety operation reactor without fuel spacers under normal operating conditions.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Design of flexible proton beam imaging energy spectrometers (PROBIES)

A simple repeating step-filtered structure has been designed and deployed for the detection of MeV-energy proton beams produced from high-intensity short-pulse laser-driven experiments. Due to the diagnostic's ability to recover energy-resolved images of proton beams, it is called the proton beam imager and energy spectrometer (or PROBIES). The flexible design has two useful applications. First, it can be fielded in a configuration with a scintillator and imaging setup in order to collect proton beam information in high-repetition rate experiments. Here we show a configuration that collects the equivalent of a nine-film radiochromic film (RCF) stack, and a technique for using a neural network (NN) to rapidly analyze the images on millisecond time-scales. Second, when using RCF stacks as the detector, the energy resolution capability is greatly increased compared to traditional RCF stacks, while simultaneously reducing the total number of films required to make each measurement. We demonstrate a configuration that provides up to 90 spatially- and energy-resolved datapoints using just ten films. Both designs presented here can be easily customized for anticipated experimental outputs and manufactured at low cost. Such designs allow for rapid prototyping using modern high-accuracy 3D printers or on-demand computer numerical control machining to reduce the reliance on time-consuming film media, analysis, or bulky electro-magnetically dispersing spectrometers. The analysis of data is discussed and a methodology for constructing a NN that is capable of rapidly analyzing data on-the-fly with greater than 95% accuracy is presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Embedding thermocouples in SS316 with laser powder bed fusion

Recent advances in manufacturing technologies have enabled the fabrication of complex geometries for a wide range of applications, including the energy, aerospace, and civil sectors. The ability to integrate sensors at critical locations within these complex components during the manufacturing process could benefit process monitoring and control by reducing reliance on models to relate surface measurements to internal phenomena. This study investigated embedding thermocouples in a SS316 matrix using laser powder bed fusion. Under optimal processing conditions, embedded thermocouples were characterized post-building, finding good bonding to the matrix with no melt pool penetration to the sensing elements. Futher, the embedded thermocouple performed similarly to an identical non-embedded thermocouple during thermal testing to 500 °C with only a slight difference in response time, which was attributed to the differences in mass and the associated thermal time constants.

image analysis↗

Fiducial-cosmology-dependent systematics for the DESI 2024 BAO analysis

When measuring the Baryon Acoustic Oscillations (BAO) scale from galaxy surveys, one typically assumes a fiducial cosmology when converting redshift measurements into comoving distances and also when defining input parameters for the reconstruction algorithm. A parameterised template for the model to be fitted is also created based on a (possibly different) fiducial cosmology. This model reliance can be considered a form of data compression, and the data is then analysed allowing that the true answer is different from the fiducial cosmology assumed. In this study, we evaluate the impact of the fiducial cosmology assumed in the BAO analysis of the Dark Energy Spectroscopic Instrument (DESI) survey Data Release 1 (DR1) on the final measurements in DESI 2024 III. We utilise a suite of mock galaxy catalogues with survey realism that mirrors the DESI DR1 tracers: the bright galaxy sample (BGS), the luminous red galaxies (LRG), the emission line galaxies (ELG) and the quasars (QSO), spanning a redshift range from 0.1 to 2.1. We compare the four secondary AbacusSummit cosmologies against DESI's fiducial cosmology (Planck 2018). The secondary cosmologies explored include a lower cold dark matter density, a thawing dark energy universe, a higher number of effective species, and a lower amplitude of matter clustering. The mocks are processed through the BAO pipeline by consistently iterating the grid, template, and reconstruction reference cosmologies. We determine a conservative systematic contribution to the error of 0.1% for both the isotropic and anisotropic dilation parameters αiso and αAP. We then directly test the impact of the fiducial cosmology on DESI DR1 data.

79 ASTRONOMY AND ASTROPHYSICS↗

Towards fully predictive gyrokinetic full- f simulations: validation and triangularity studies in TCV

Designing economical magnetic confinement fusion power plants motivates computational tools that can estimate plasma behavior from engineering parameters without direct reliance on experimental measurement of the plasma profiles. In this work, we present full-f global long-wavelength gyrokinetic simulations of edge and scrape-off layer turbulence in tokamaks that use only magnetic geometry, heating power, and particle inventory as inputs. Unlike many modeling approaches that employ free parameters fitted to experimental data, raising uncertainties when extrapolating to reactor scales. This approach directly simulates turbulence and resulting profiles through gyrokinetics without such empirical adjustments. This is achieved via an adaptive sourcing algorithm in Gkeyll that strictly controls energy injection and emulates particle sourcing due to neutral recycling. We show that the simulated kinetic profiles compare reasonably well with Thomson scattering and Langmuir probe data for Tokamak á Configuration Variable (TCV) discharge #65125, and that the simulations reproduce characteristic features such as blob transport and self-organized electric fields. Applying the same framework to study triangularity effects suggests mechanisms contributing to the improved confinement reported for negative triangularity (NT). Simulations of TCV discharges #65125 and #65130 indicate that NT increases the E x B flow shear (by about 20% in these cases), which correlates with reduced turbulent losses and a modest change in the distribution of power exhaust to the vessel wall. While the physical models contain approximations that can be refined in future work, the predictive capability demonstrated here, evolving multiple profile relaxation times with kinetic electron and ion models in hundreds of GPU hours, indicates the feasibility of using Gkeyll to support design studies of fusion devices.

Hoffmann, Antoine Cyril David [Princeton Plasma Ph↗

Smoke from 2020 United States wildfires responsible for substantial solar energy forecast errors

Abstract The 2020 wildfire season (May through December) in the United States was exceptionally active, with the National Interagency Fire Center reporting over 10 million acres ( > 40 000 km 2 ) burned. During the September 2020 wildfire events, large concentrations of smoke particulates were emitted into the atmosphere. As a result, smoke was responsible for ∼10%–30% reduction in solar power production during peak hours as recorded by the California Independent System Operator (CAISO) sites. In this study, we focus on a 9 d period in September when wildfire smoke had a profound impact on solar energy production. During the smoke episodes, hour-ahead forecasts utilized by CAISO did not include the effects of smoke and therefore overestimated the expected power production by ∼10%–50%. Here we use multiple observational networks and a numerical weather prediction (NWP) model to show that the wildfire events of 2020 had a significantly detrimental influence on solar energy production due to high aerosol loading. We find that including the contribution of biomass burning particles greatly improves the day-ahead solar energy bias forecast of both global horizontal irradiance and direct normal irradiance by nearly ∼50%. Our results suggest that a more comprehensive treatment of aerosols, including biomass burning aerosols, in NWP models may be an important consideration for energy grid balancing, in addition to solar resource assessment, as solar power reliance increases.

14 SOLAR ENERGY↗

Dynamic land use implications of rapidly expanding and evolving wind power deployment

Abstract The expansion of wind power poses distinct and varied geographic challenges to a sustainable energy transition. However, current knowledge of its land use impacts and synergies is limited by reliance on static characterizations that overlook the role of turbine technology and plant design in mediating interactions with the environment. Here, we investigate how wind technology development and innovation have shaped landscape interactions with social and ecological systems within the United States and contribute to evolving land area requirements. This work assesses trends in key land use facets of wind power using a holistic set of metrics to establish an evidence base that researchers, technology designers, land use managers, and policymakers can use in envisioning how future wind-intensive energy systems may be jointly optimized for clean energy, social, and environmental objectives. Since 2000, we find dynamic land occupancy patterns and regional trends that are driven by advancing technology and geographic factors. Though most historical U.S. wind deployment has been confined to the temperate grassland biome in the nation’s interior, regional expansion has implicated diverse land use and cover types. A large percentage of the typical wind plant footprint (∼96% to > 99%) is not directly impacted by permanent physical infrastructure, allowing for multiple uses in the spaces between turbines. Surprisingly, turbines are commonly close to built structures. Moreover, rangeland and cropland have supported 93.4% of deployment, highlighting potential synergies with agricultural lands. Despite broadly decreasing capacity densities, offsetting technology improvements have stabilized power densities. Land use intensity, defined as the ratio of direct land usage to lifetime power generation of wind facilities, has also trended downwards. Although continued deployment on disturbed lands, and in close proximity to existing wind facilities and other infrastructure, could minimize the extent of impacts, ambitious decarbonization trajectories may predispose particular biomes to cumulative effects and risks from regional wind power saturation. Increased land-use and sustainability feedback in technology and plant design will be critical to sustainable management of wind power.

17 WIND ENERGY↗

Provincial-scale assessment of direct air capture to meet China’s climate neutrality goal under limited bioenergy supply

China has large, estimated potential for direct air carbon capture and storage (DACCS) but its deployment locations and impacts at the subnational scale remain unclear. This is largely because higher spatial resolution studies on carbon dioxide removal (CDR) in China have focused mainly on bioenergy with carbon capture and storage. This study uses a spatially detailed integrated energy-economy-climate model to evaluate DACCS for 31 provinces in China as the country pursues its goal of climate neutrality by 2060. We find that DACCS could expand China’s negative emissions capacity, particularly under sustainability-minded limits on bioenergy supply that are informed by bottom-up studies. But providing low-carbon electricity for multiple GtCO 2 yr -1 DACCS may require over 600 GW of additional wind and solar capacity nationwide and comprise up to 30% of electricity demand in China’s northern provinces. Investment requirements for DACCS range from 330 to 530 billion dollars by 2060 but could be repaid manyfold in the form of avoided mitigation costs, which DACCS deployment could reduce by up to $6 trillion over the same period. Enhanced efforts to lower residual CO 2 emissions that must be offset with CDR under a net-zero paradigm reduce but do not eliminate the use of DACCS for mitigation. For decision-makers and the energy-economy models guiding them, our results highlight the value of expanding beyond the current reliance on biomass for negative emissions in China.

54 ENVIRONMENTAL SCIENCES↗

Model-based, in-situ, non-destructive qualification and certification of parts made by autonomous additive manufacturing

To address the significant productivity challenges associated with the qualification and certification (Q&C) tasks of additively manufactured (AM) parts, which have traditionally relied on rigorous post‐build inspection and testing, we propose an integrated framework that combines model‐based qualification and certification (MBQ&C) with autonomous additive manufacturing (AAM). MBQ&C employs high‐fidelity predictive models, developed within the Integrated Computational Materials Engineering (ICME) paradigm, to simulate process–structure–property–performance relationships for assessing a part’s fitness for use. Since predictive models are commonly machine learning (ML)-based or reduced-order surrogates of validated physics models, they run efficiently, enabling timely inference. In parallel, the self-driving AAM utilises ML-based adaptive, closed‐loop control strategies to avoid, mitigate, or repair defects and anomalies during fabrication, thereby increasing the likelihood of producing acceptable parts. A key feature of the combined AAM-MBQ&C framework is that predictive models explicitly incorporate defects or anomalies that persist after the build, using instance-specific data captured via in-situ sensing. This customisation enables a build‐specific assessment of fitness for use, rather than relying on nominal or generic parameters. Such individualised evaluation provides a robust basis for Q&C-related acceptance decisions relating to each build. Additionally, the rapid solution capabilities of ML or reduced-order models enable the determination of a part’s suitability for service shortly after build completion. As the framework matures, it has the potential to substantially reduce reliance on conventional point‐design approaches—such as time‐consuming post‐build computed tomography scanning and costly destructive testing. Thus, the AAM-MBQ&C framework represents a transformative, scalable strategy for quality assurance of AM components, as parts produced within a stable, validated, and certified envelope can be certified with reduced testing. Key benefits include: (1) significant gains in Q&C productivity through efficient, model-centric assessment; (2) performance-based classification of defects into critical and non-critical categories; (3) the ability to predict potential deviations in the performance of parts affected by real-time, adaptive process control interventions relative to those produced under a certified process, and (4) the enabling of virtual Q&C for service environments that are difficult, hazardous, or impractical to access or reproduce experimentally. Collectively, these capabilities strengthen the business case for AM, particularly for high‐consequence and mission‐critical applications. Finally, although this work focuses on powder-based AM, the proposed techniques could be extended to AM processes employing alternative feedstock forms.

Gunasegaram, Dayalan↗