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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 145 records · Page 8

Neutrino-induced charged-current coherent pion production for constraining the muon neutrino flux at DUNE

We study neutrino-induced charged-current coherent pion production ( ν μ CC - Coh π ) as a tool for constraining the neutrino flux at the Deep Underground Neutrino Experiment (DUNE). The neutrino energy and flavor in the process can be directly reconstructed from the outgoing particles, making it especially useful to specifically constrain the muon neutrino component of the total flux. The cross section of this process can be obtained using the Adler relation with the π -Ar elastic scattering cross section taken either from external data or, as we explore, from a simultaneous measurement in the DUNE near detector. We develop a procedure that leverages ν μ CC - Coh π events to fit for the neutrino flux while simultaneously accounting for relevant effects in the cross section. We project that this method has the statistical power to constrain the uncertainty on the normalization of the flux at its peak to a few percent. This study demonstrates the potential utility of a ν μ CC - Coh π flux constraint, though further work will be needed to determine the range of validity and precision of the Adler relation upon which it relies, as well as to measure the π -Ar elastic scattering cross section to the requisite precision. We discuss the experimental and phenomenological developments necessary to unlock the ν μ CC - Coh π process as a “standard candle” for neutrino experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Assessing VQLS for Fluid Dynamics on a Hybrid Quantum-HPC Stack

Recent advances in quantum linear solvers offer a promising direction for accelerating extreme scientific computations such as fluid dynamics. However, the deep and complex circuits required by many quantum algorithms limit their practical use on current quantum hardware. The Variational Quantum Linear Solver (VQLS) presents a viable alternative for near-term quantum devices (NISQ), and initial efforts have explored its application to select fluid dynamics problems. In this work, we evaluate the use of VQLS for canonical fluid dynamics problems, aiming to identify pathways for generalizing its implementation across a broader class of systems. We analyze the impact of various circuit ansatz and classical optimizers on solution quality and convergence behavior. Furthermore, we assess the algorithm's feasibility within a hybrid quantum–high-performance computing (HPC) framework by porting it to QFw, a state-of-the-art quantum-HPC software stack. 11This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US DOE under Contract No. DE-AC05-00OR22725.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗

Neutrino Induced Charged Current Coherent Pion Production for Constraining the Muon Neutrino Flux at DUNE

We study neutrino induced charge current coherent pion production (νμ CC-Coh π) as a tool for constraining the neutrino flux at the Deep Underground Neutrino Experiment (DUNE). The neutrino energy and flavor in the process can be directly reconstructed from the outgoing particles, making it especially useful to specifically constrain the muon neutrino component of the total flux. The cross section of this process can be obtained using the Adler relation with the π-Ar elastic scattering cross section, taken either from external data or, as we explore, from a simultaneous measurement in the DUNE near detector. We develop a procedure that leverages νμ CC-Coh π events to fit for the neutrino flux while simultaneously accounting for relevant effects in the cross section. We project that this method has the statistical power to constrain the uncertainty on the normalization of the flux at its peak to a few percent. This study demonstrates the potential utility of aνμ CC-Coh π flux constraint, though further work will be needed to determine the range of validity and precision of the Adler relation upon which it relies, as well as to measure the π-Ar elastic scattering cross section to the requisite precision. We discuss the experimental and phenomenological developments necessary to unlock the νμ CC-Coh π process as a "standard candle'' for neutrino experiments.

Putnam, Gray [Fermilab]↗

Physics-informed semantic inpainting: Application to geostatistical modeling

A fundamental problem in geostatistical modeling is to infer the heterogeneous geological field based on limited measurements and some prior spatial statistics. Semantic inpainting, a technique for image processing using deep generative models, has been recently applied for this purpose, demonstrating its effectiveness in dealing with complex spatial patterns. However, the original semantic inpainting framework incorporates only information from direct measurements, while in geostatistics indirect measurements are often plentiful. In this work, to overcome this limitation, we propose a physics-informed semantic inpainting framework, employing the Wasserstein Generative Adversarial Network with Gradient Penalty (WGAN-GP) and jointly incorporating the direct and indirect measurements by exploiting the underlying physical laws. Our simulation results for a high-dimensional problem with 512 dimensions show that in the new method, the physical conservation laws are satisfied and contribute in enhancing the inpainting performance compared to using only the direct measurements.

54 ENVIRONMENTAL SCIENCES↗

Heterogeneous energetic material damage simulator (HEDS): A deep learning approach to simulate damage–sensitivity linkages

Damage in the microstructures of energetic materials (EMs), such as propellants and plastic bonded explosives (PBXs), can significantly alter their response to external loads. Both sensitization and desensitization can occur, causing concerns with safety and performance in the field; predictive models that connect damage and the sensitivity of EMs can enable design and provide confidence in their robustness and reliability. However, modeling of damage evolution is challenging for real microstructures of EMs; samples of damaged EMs are difficult to obtain, thereby hindering experiments and direct numerical simulations to determine the sensitivity of EMs at various stages of damage. Here, we develop an approach to generate synthetic, i.e., in silico produced, damaged microstructures for use in simulations to connect damage levels to sensitivity. The development of the present workflow to generate and impose varying levels of damage in microstructures, known as HEDS (Heterogeneous Energetic Material Damage Simulator), begins with a small set of images of damaged PBXs and combines a collection of deep neural network techniques to generate microstructures with varying levels of damage. By making the synthetic microstructures conform closely to those observed in available real, imaged microstructures, we develop an ensemble of damaged microstructures that can be used for in silico shock experiments. HEDS develops these microstructure ensembles as level set fields, which are directly employed in a sharp interface Eulerian hydrocode where shock simulations are performed to quantify the energy release rate from hotspot fields generated in the microstructure. These capabilities can be useful for the analysis and assessment of changes in the sensitivity of EMs and to design formulations that are less susceptible to damage-induced changes in sensitivity and performance.

Fang, Irene (ORCID:0009000844557122)↗

Invertible Temper Modeling using Normalizing Flows and the Effects of Structure Preserving Loss

Advanced manufacturing research and development is typically small-scale, owing to costly experiments associated with these novel processes. Deep learning techniques could help accelerate this development cycle but frequently struggle in small-data regimes like the advanced manufacturing space. While prior work has applied deep learning to modeling visually plausible advanced manufacturing microstructures, little work has been done on data-driven modeling of how microstructures are affected by heat treatment, or assessing the degree to which synthetic microstructures are able to support existing workflows. We propose to address this gap by using invertible neural networks (normalizing flows) to model the effects of heat treatment, e.g., tempering. The model is developed using scanning electron microscope imagery from samples produced using shear-assisted processing and extrusion (ShAPE) manufacturing. This approach not only produces visually and topologically plausible samples, but also captures information related to a sample’s material properties or experimental process parameters. We also demonstrate that topological data analysis, used in prior work to characterize microstructures, can also be used to stabilize model training, preserve structure, and improve downstream results. We assess directions for future work and identify our approach as an important step towards end-to-end deep learning system for accelerating advanced manufacturing research and development.

Howland, Sylvia↗

Lytic archaeal viruses infect abundant primary producers in Earth’s crust

The continental subsurface houses a major portion of life’s abundance and diversity, yet little is known about viruses infecting microbes that reside there. Here, we use a combination of metagenomics and virus-targeted direct-geneFISH (virusFISH) to show that highly abundant carbon-fixing organisms of the uncultivated genus Candidatus Altiarchaeum are frequent targets of previously unrecognized viruses in the deep subsurface. Analysis of CRISPR spacer matches display resistances of Ca. Altiarchaea against eight predicted viral clades, which show genomic relatedness across continents but little similarity to previously identified viruses. Based on metagenomic information, we tag and image a putatively viral genome rich in protospacers using fluorescence microscopy. VirusFISH reveals a lytic lifestyle of the respective virus and challenges previous predictions that lysogeny prevails as the dominant viral lifestyle in the subsurface. CRISPR development over time and imaging of 18 samples from one subsurface ecosystem suggest a sophisticated interplay of viral diversification and adapting CRISPR-mediated resistances of Ca. Altiarchaeum. We conclude that infections of primary producers with lytic viruses followed by cell lysis potentially jump-start heterotrophic carbon cycling in these subsurface ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗

Learning how structures form in drift-wave turbulence

Drift-wave turbulence produces anomalous transport via cross-correlations between fluctuations. This transport has profound implications for confinement, structure formation, and virtually all aspects of the non-linear turbulent dynamics. Herein, we use a data-driven method based on deep learning in order to study turbulent transport in the 2D Hasegawa–Wakatani system and infer a reduced mean-field model from numerical solution. In addition to the usual turbulent diffusion, we find an effect which couples the particle flux to the local gradient of vorticity, which tends to modulate the density profile. The direct coupling to the shear is relatively weak. In addition, the deep learning method finds a model for spontaneous zonal flow generation by negative viscosity, stabilized by non-linear and hyperviscous terms. We compare these results to analytic calculations using quasilinear theory and wave kinetics, finding qualitative agreement, though the calculations miss certain higher-order effects. A simplified, 1-D model for the evolution of the profile, flow, and intensity based on the deep learning results is solved numerically and compared to previous models for staircasing based on bistability. We see that the physics uncovered by the deep learning method provided simple explanations for the formation of zonal structures in the density, flow, and turbulence fields. We highlight the important role of symmetry in the deep learning method and speculate on the portability of the method to other applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Stereolithographic geometry model of the IBR-2M experimental facility

The IBR-2M is a fast research reactor that operates in supercritical condition for ∼ 800 μs every 200 ms. Two reflector parts in nickel rotate in opposite directions generating 1.8 GWth peak power when they align with the fuel zone changing the reactor status from deep subcritical to supercritical. The reactor core uses high-enriched plutonium fuel and is cooled by sodium. This reactor has been modeled by MCNP and SERPENT computer programs. The MCNP model uses combinatorial geometry, whereas the SERPENT model employs the Stereolithographic (STL) geometry representation that can be used by 3D printers. The STL geometry was constructed using the CUBIT computer program. The CUBIT program was also used for a three-dimensional visualization of the Monte Carlo models. SERPENT and MCNP models use the same geometry, material specifications, and nuclear data. The latter are based on the ENDF/B-7.0 library. SERPENT and MCNP using same geometry and same material specifications produce similar k{sub eff} values within 120 pcm.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Deep desert aquifers as an archive for Mid- to Late Pleistocene hydroclimate: An example from the southeastern Mediterranean

Many efforts have been made to illuminate the nature of past hydroclimates in semi-arid and arid regions, where current and future shifts in water availability have enormous consequences on human subsistence. Deep desert aquifers, where groundwater is stored for prolonged periods, might serve as a direct record of major paleo-recharge events. To date, groundwater-based paleoclimate reconstructions have mainly focused on a relatively narrow timescale (up to ∼40 kyr), limited by the relatively short half-life of the widely used radiocarbon (5.73 kyr). Here we demonstrate the usage of deep regional aquifers in the arid southeastern Mediterranean as a hydroclimate archive for earlier Mid-to-Late Pleistocene epochs. State-of-the-art dating tools, primarily the 81 Kr radioisotope (t 1/2 = 229 kyr), were combined with other atmosphere-derived tracers to illuminate the impact of four distinguishable wetter episodes over the past 400 kyr, with differences in climatic conditions and paleo-recharge locations. Variations in stable water isotope composition suggest moisture transport from more proximal (Mediterranean) and distal (Atlantic) sources to different parts of the region at distinct times. Large variability in the computed noble gas-based recharge temperature (NGT), ranging ~15–30 °C, cannot be explained by climate variations solely, and points to different recharge pathways, including geothermal heating in the deep unsaturated zone and recharge from high-elevation (colder) regions. The obtained groundwater record complements and enhances the interpretation of other terrestrial archives in the arid region, including a contribution of valuable information regarding the moisture source origin as reflected in the deuterium-excess values, which is unattainable from the common practice analysis of calcitic cave deposits. We conclude that similar applications in other deep (hundred-m-order) regional groundwater systems (e.g., the Sahara desert aquifers) can significantly advance our understanding of long-term (up to 1 Myr) paleo-hydroclimate in arid regions, including places where no terrestrial remnants, such as cave, lake, and spring sediments, are available.

Atom Trap Trace Analysis↗

DeFault: DEep‐Learning‐Based FAULT Delineation Using the IBDP Passive Seismic Data at the Decatur CO2 Storage Site

Abstract The carbon capture, utilization, and storage (CCUS) framework is an essential component in reducing greenhouse gas emissions, with its success hinging on the comprehensive knowledge of subsurface geology and geomechanics. Passive seismic event relocation and fault detection offer vital insights into subsurface structures and the ability to monitor fluid migration pathways. Accurate identification and localization of seismic events, however, face significant challenges, including the necessity for high‐quality seismic data and advanced computational methods. To address these challenges, we introduce a novel deep learning method, , specifically designed for passive seismic source relocation and fault delineating for passive seismic monitoring projects. By leveraging data domain‐adaptation, allows us to train a neural network with labeled synthetic data and apply it directly to field data. Using , the passive seismic sources are automatically clustered based on their recording time and spatial locations, and subsequently, faults and fractures are delineated accordingly. We demonstrate the efficacy of on a field case study involving injection related microseismic data from Decatur, Illinois area. Our approach accurately and efficiently relocated passive seismic events, identified faults and could aid in potential damage induced by seismicity. Our results highlight the potential of as a valuable tool for passive seismic monitoring, emphasizing its role in ensuring CCUS project safety. This research bolsters the understanding of subsurface characterization in CCUS, illustrating machine learning’s capacity to refine these methods. Ultimately, our work has significant implications for CCUS technology deployment, an essential strategy in combating climate change. Plain Language Summary In our quest to tackle climate change, we use a strategy known as carbon capture, utilization, and storage (CCUS) to keep greenhouse gases out of the atmosphere. This strategy relies heavily on our ability to understand what's happening deep under the earth's surface. To make sure we store super critical safely, we need to accurately map out the geological structure, especially faults, but this is tough without high‐quality data and complex computer programs. We've developed a new tool called “DeFault,” which uses advanced machine learning to improve how we find and map these underground features. “DeFault” is smart enough to learn from numerically simulated data and then apply what it’s learned to real‐world situations. It groups together seismic activity—tiny tremors and shifts in the earth—based on when and where they happen, which helps us spot where there might be cracks or faults. We tested “DeFault” in Illinois, where CO 2 is injected underground, and it successfully pinpointed where these tremors occurred and mapped out the faults, helping to prevent accidents accurately in the future. Our study shows that “DeFault” will be a powerful ally in making CCUS safer and more effective, especially for the Illinois Basin Decatur Project. Key Points Faults and fractures introduced by carbon storage can be monitored by passive seismicity DeFault algorithm enables an automatic process for accurate and efficient passive seismic event locating and clustering

58 GEOSCIENCES↗

Deep learning-based model for progress variable dissipation rate in turbulent premixed flames

A deep neural network (DNN) based large eddy simulation (LES) model for progress variable dissipation rate in turbulent premixed flames is presented. The DNN model is trained using filtered data from direct numerical simulations (DNS) of statistically planar turbulent premixed flames with n-heptane as fuel. Training data was comprised of flames with varying turbulence levels leading to a range of Karlovitz numbers. Through a-priori tests the DNN model is shown to predict the subfilter contribution to progress variable dissipation rate accurately over a range of filter widths and for all Karlovitz numbers examined in this study. Superior performance of the DNN model relative to an established physics-based model is also demonstrated. Additionally, transferability of the DNN model is highlighted by a-priori evaluation of the model using filtered DNS data from multiple cases with different Karlovitz numbers and fuel species than those that were used for training the model.

33 ADVANCED PROPULSION SYSTEMS↗

Joint state-parameter estimation for the reduced fracture model via the united filter

Here, in this paper, we introduce an effective United Filter method for jointly estimating the solution state and physical parameters in flow and transport problems within fractured porous media. Fluid flow and transport in fractured porous media are critical in subsurface hydrology, geophysics, and reservoir geomechanics. Reduced fracture models, which represent fractures as lower-dimensional interfaces, enable efficient multi-scale simulations. However, reduced fracture models also face accuracy challenges due to modeling errors and uncertainties in physical parameters such as permeability and fracture geometry. To address these challenges, we propose a United Filter method, which integrates the Ensemble Score Filter (EnSF) for state estimation with the Direct Filter for parameter estimation. EnSF, based on a score-based diffusion model framework, produces ensemble representations of the state distribution without deep learning. Meanwhile, the Direct Filter, a recursive Bayesian inference method, estimates parameters directly from state observations. The United Filter combines these methods iteratively: EnSF estimates are used to refine parameter values, which are then fed back to improve state estimation. Numerical experiments demonstrate that the United Filter method surpasses the state-of-the-art Augmented Ensemble Kalman Filter, delivering more accurate state and parameter estimation for reduced fracture models. This framework also provides a robust and efficient solution for PDE-constrained inverse problems with uncertainties and sparse observations.

Bayesian inference↗

Atomic protein structure refinement using all-atom graph representations and SE(3)-equivariant graph transformer

Abstract Motivation The state-of-art protein structure prediction methods such as AlphaFold are being widely used to predict structures of uncharacterized proteins in biomedical research. There is a significant need to further improve the quality and nativeness of the predicted structures to enhance their usability. In this work, we develop ATOMRefine, a deep learning-based, end-to-end, all-atom protein structural model refinement method. It uses a SE(3)-equivariant graph transformer network to directly refine protein atomic coordinates in a predicted tertiary structure represented as a molecular graph. Results The method is first trained and tested on the structural models in AlphaFoldDB whose experimental structures are known, and then blindly tested on 69 CASP14 regular targets and 7 CASP14 refinement targets. ATOMRefine improves the quality of both backbone atoms and all-atom conformation of the initial structural models generated by AlphaFold. It also performs better than two state-of-the-art refinement methods in multiple evaluation metrics including an all-atom model quality score—the MolProbity score based on the analysis of all-atom contacts, bond length, atom clashes, torsion angles, and side-chain rotamers. As ATOMRefine can refine a protein structure quickly, it provides a viable, fast solution for improving protein geometry and fixing structural errors of predicted structures through direct coordinate refinement. Availability and implementation The source code of ATOMRefine is available in the GitHub repository (https://github.com/BioinfoMachineLearning/ATOMRefine). All the required data for training and testing are available at https://doi.org/10.5281/zenodo.6944368.

59 BASIC BIOLOGICAL SCIENCES↗

A Reinforcement Learning Approach to Parameter Selection for Distributed Optimal Power Flow

With the increasing penetration of distributed energy resources, distributed optimization algorithms have attracted significant attention for power systems applications due to their potential for superior scalability, privacy, and robustness to a single point-of-failure. The Alternating Direction Method of Multipliers (ADMM) is a popular distributed optimization algorithm; however, its convergence performance is highly dependent on the selection of penalty parameters, which are usually chosen heuristically. In this work, we use reinforcement learning (RL) to develop an adaptive penalty parameter selection policy for alternating current optimal power flow (ACOPF) problem solved via ADMM with the goal of minimizing the number of iterations until convergence. We train our RL policy using deep Q-learning and show that this policy can result in significantly accelerated convergence (up to a 59% reduction in the number of iterations compared to existing, curvatureinformed penalty parameter selection methods). Furthermore, we show that our RL policy demonstrates promise for generalizability, performing well under unseen loading schemes as well as under unseen losses of lines and generators (up to a 50% reduction in iterations). This work thus provides a proof-of-concept for using RL for parameter selection in ADMM for power systems applications.

alternating current optimal power flow↗

Semiconductor‐Electrocatalyst Contacts: Theory, Experiment, and Applications to Solar Water Photoelectrolysis

The goal of the work supported by this program was to use new types of photoelectrochemical experiments, supported by simulation and theory, to develop an improved microscopic picture of electron transfer in combined semiconductor|catalyst|solution (sem|cat|sol) systems. An emphasis was placed on developing techniques which can directly characterize electronic interfacial phenomena without first assuming a junction model. We then aimed to illustrate the design principles that enhance interfacial processes and enable high-efficiency devices. Our work thus provides deep insight into the processes that, in general, use light to drive chemical reactions.

14 SOLAR ENERGY↗

DEEPEN Leapfrog Geodata Model Cleaned and Reformatted Exploration Datasets from Newberry Volcano

DEEPEN stands for DE-risking Exploration of geothermal Plays in magmatic ENvironments. As part of the DEEPEN 3D play fairway analysis (PFA) conducted at Newberry Volcano for multiple play types (conventional hydrothermal, superhot EGS, and supercritical), existing geoscientific exploration datasets needed to be acquired, cleaned, reformatted, and assembled in Leapfrog Geothermal. This GDR submission includes all of the cleaned and reformatted (X (m), Y (m), elevation (m), processed data values) datasets used to build the Leapfrog Geodata model. Existing datasets were acquired from the GDR, from AltaRock, and from other sources. This yielded the following datasets: - Digital elevation model produced from LiDAR data by Ramsey and Bard, 2016 - MT surveys from 2006, 2011, 2014, and 2017 (including single inversions) - Gravity surveys from 2006, 2007, and 2011 (including single) - Earthquake catalogs from PNSN, LLNL, and the Newberry EGS Demonstration project - Seismic velocity model from Templeton et al., 2014 - The Frone, 2015 temperature model and a new one produced through extrapolating downhole temperature measurements and the SMU temperature at depth maps. Two versions of the new model are provided: 250 m spacing and 500 m spacing - EarthVision geologic model with alteration from Moser et al., 2016 - Well data from EGS well 55-29, deep geothermal wells, coreholes (GEO N-2 through 5) and several thermal gradient holes - "Newberry Well Data:" Location, simple lithology, directional survey data, and temperature data for the 34 wells and coreholes used in the Newberry PFA Although there are additional 2D datasets available in the area, such as aeromagnetic surveys, these were not included in the analysis. While it may be possible to project these datasets into three dimensions by assuming the surface measurements do not vary with depth, this method is associated with high uncertainty. Preexisting inversions of these data were unavailable, and inverting additional geophysical datasets is outside the scope of this project.

15 GEOTHERMAL ENERGY↗

Completion design improvement using a deep convolutional network

Maximizing stimulated natural and hydraulic fracture network is one of the primary hydraulic fracturing concerns for economic production from a horizontal shale gas well. Geomechanical facies and preexisting fractures in each stage are identified based on similarities in formation characteristics to optimize the locations of perforation clusters. This often requires analyzing large volumes of drilling, Logging While Drilling (LWD) and Measurement While Drilling (MWD) data. In this paper, we develop a methodology that calculates the mechanical specific energy (MSE) using real-time drill string acceleration signals directly from its definition. High resolution vibration signals have been collected using a tri-axial accerlometer, which was an auxiliary tool included in acoustic borehole imager. This technique provides a cost-efficient solution for engineered completion design. Furthermore, we adopt deep Convolutional Neural Network (CNN) with signal processing to build a data pipeline that effectively extracts patterns from dynamic acceleration signals for rock lateral MSE classification. First, we apply discrete wavelet transform and Short-Time Fourier Transform (STFT) for signal denoising and pattern recognition. Then we construct an image dataset using multi-scale image fusion at pixel level from 3 sensor channels, including axial, lateral acceleration spectrograms and zero-padded revolutions per minute (RPM). The resulted RGB image dataset includes 4,000 images of 5 MSE ranges with various rock strength conditions. Our results demonstrate that the proposed deep learning model can achieve more than 90% classification accuracy. The deep learning results, as a reference source, were applied in selected Marcellus Shale Energy and Environmental Lab (MSEEL) wells engineered completion located in the Marcellus shale gas site.

03 NATURAL GAS↗