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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 919 records · Page 51

Equation‐Free Surrogate Modeling of Geophysical Flows at the Intersection of Machine Learning and Data Assimilation

Abstract There is a growing interest in developing data‐driven reduced‐order models for atmospheric and oceanic flows that are trained on data obtained either from high‐resolution simulations or satellite observations. The data‐driven models are non‐intrusive in nature and offer significant computational savings compared to large‐scale numerical models. These low‐dimensional models can be utilized to reduce the computational burden of generating forecasts and estimating model uncertainty without losing the key information needed for data assimilation (DA) to produce accurate state estimates. This paper aims at exploring an equation‐free surrogate modeling approach at the intersection of machine learning and DA in Earth system modeling. With this objective, we introduce an end‐to‐end non‐intrusive reduced‐order modeling (NIROM) framework equipped with contributions in modal decomposition, time series prediction, optimal sensor placement, and sequential DA. Specifically, we use proper orthogonal decomposition (POD) to identify the dominant structures of the flow, and a long short‐term memory network to model the dynamics of the POD modes. The NIROM is integrated within the deterministic ensemble Kalman filter (DEnKF) to incorporate sparse and noisy observations at optimal sensor locations obtained through QR pivoting. The feasibility and the benefit of the proposed framework are demonstrated for the NOAA Optimum Interpolation Sea Surface Temperature (SST) V2 data set. Our results indicate that the NIROM is stable for long‐term forecasting and can model dynamics of SST with a reasonable level of accuracy. Furthermore, the prediction accuracy of the NIROM gets improved by almost one order of magnitude by the DEnKF algorithm.

Pawar, Suraj↗

Compost Amendment to a Grazed California Annual Grassland Increases Gross Primary Productivity Due To a Longer Growing Season

Abstract Compost amendment to rangelands is a proposed nature‐based climate solution to increase plant productivity and soil carbon sequestration. However, it has not been evaluated using quasicontinuous ecosystem‐scale measurements. Here, we present the first study to utilize eddy covariance and footprint partitioning to monitor carbon exchange in a grassland with and without compost amendment, monitoring for 1 year before and 1 year after treatment. Compost amendment to an annual California grassland was found to enhance net ecosystem removal of carbon. Our study confirmed that compost‐amended grasslands, similar to nonamended grasslands, are net carbon sources to the atmosphere; however, the amendment appears to be slowing down the rate at which these ecosystems lose carbon by 0.71 Mg C ha −1 per growing season. Digital repeated imagery of the canopy revealed that compost‐amended grasslands experienced an earlier green‐up, resulting in an overall longer growing season by >60 days. Notably, we did not detect significantly higher amounts of soil carbon in compost‐amended soils. High variability in soil carbon demands greater sampling replication in future studies. A longer growing season and higher productivity are hypothesized to be a result of greater availability of macronutrients and micronutrients in the top layer of soil (specifically nitrogen, phosphorus, and zinc).

Fenster, Tommy L. D.↗

Nanoscale cooperative adsorption for materials control

Abstract Adsorption plays vital roles in many processes including catalysis, sensing, and nanomaterials design. However, quantifying molecular adsorption, especially at the nanoscale, is challenging, hindering the exploration of its utilization on nanomaterials that possess heterogeneity across different length scales. Here we map the adsorption of nonfluorescent small molecule/ion and polymer ligands on gold nanoparticles of various morphologies in situ under ambient solution conditions, in which these ligands are critical for the particles’ physiochemical properties. We differentiate at nanometer resolution their adsorption affinities among different sites on the same nanoparticle and uncover positive/negative adsorption cooperativity, both essential for understanding adsorbate-surface interactions. Considering the surface density of adsorbed ligands, we further discover crossover behaviors of ligand adsorption between different particle facets, leading to a strategy and its implementation in facet-controlled synthesis of colloidal metal nanoparticles by merely tuning the concentration of a single ligand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

2023 roadmap for potassium-ion batteries

Abstract The heavy reliance of lithium-ion batteries (LIBs) has caused rising concerns on the sustainability of lithium and transition metal and the ethic issue around mining practice. Developing alternative energy storage technologies beyond lithium has become a prominent slice of global energy research portfolio. The alternative technologies play a vital role in shaping the future landscape of energy storage, from electrified mobility to the efficient utilization of renewable energies and further to large-scale stationary energy storage. Potassium-ion batteries (PIBs) are a promising alternative given its chemical and economic benefits, making a strong competitor to LIBs and sodium-ion batteries for different applications. However, many are unknown regarding potassium storage processes in materials and how it differs from lithium and sodium and understanding of solid–liquid interfacial chemistry is massively insufficient in PIBs. Therefore, there remain outstanding issues to advance the commercial prospects of the PIB technology. This Roadmap highlights the up-to-date scientific and technological advances and the insights into solving challenging issues to accelerate the development of PIBs. We hope this Roadmap aids the wider PIB research community and provides a cross-referencing to other beyond lithium energy storage technologies in the fast-pacing research landscape.

Xu, Yang (ORCID:0000000301776348)↗

Measuring stomatal and guard cell metrics for plant physiology and growth using StoManager1

Abstract Automated guard cell detection and measurement are vital for understanding plant physiological performance and ecological functioning in global water and carbon cycles. Most current methods for measuring guard cells and stomata are laborious, time-consuming, prone to bias, and limited in scale. We developed StoManager1, a high-throughput tool utilizing geometrical, mathematical algorithms, and convolutional neural networks to automatically detect, count, and measure over 30 guard cell and stomatal metrics, including guard cell and stomatal area, length, width, stomatal aperture area/guard cell area, orientation, stomatal evenness, divergence, and aggregation index. Combined with leaf functional traits, some of these StoManager1-measured guard cell and stomatal metrics explained 90% and 82% of tree biomass and intrinsic water use efficiency (iWUE) variances in hardwoods, making them substantial factors in leaf physiology and tree growth. StoManager1 demonstrated exceptional precision and recall (mAP@0.5 over 0.96), effectively capturing diverse stomatal properties across over 100 species. StoManager1 facilitates the automation of measuring leaf stomatal and guard cells, enabling broader exploration of stomatal control in plant growth and adaptation to environmental stress and climate change. This has implications for global gross primary productivity (GPP) modeling and estimation, as integrating stomatal metrics can enhance predictions of plant growth and resource usage worldwide. Easily accessible open-source code and standalone Windows executable applications are available on a GitHub repository (https://github.com/JiaxinWang123/StoManager1) and Zenodo (https://doi.org/10.5281/zenodo.7686022).

Wang, Jiaxin (ORCID:0000000348085085)↗

DSP Implementation of a Novel Recurrent Neural Network Controller into a TI Solar Microinverter

Single-phase grid-tied inverters are widely used to integrate small-scale renewable energy sources and distributed generations to the utility grid. A novel Recurrent Neural Network (RNN) current controller is introduced to solve the resonant problem associated with LCL based inverters. The well-trained RNN controller was validated through a Texas Instruments (TI) LCL filter based solar microinverter kit that contains a C2000 TI microcontroller. The inverter closed current loop test without the grid connection was conducted in a laboratory setup to verify the RNN contoller functionality. The laboratory waveform results verified that the RNN current controller produced the strong tracking of the measured inverter AC current to its reference value even at a low sampling frequency of 5KHz. The proposed RNN current controller also proved to perform better than the built-in three-pole-three-zero (3P3Z) current controller provided by TI and produce lower values of Total Harmonic Distortion (THD).

digital signal processor↗

Uncertainty Quantification of Metal Additive Manufacturing Processing Conditions Through the use of Exascale Computing

Metal additive manufacturing (AM) is a disruptive manufacturing technology that opens the design space for parts outside those possible from traditional manufacturing methods. In order to accelerate industry and R&D needs to certify AM parts, the Exascale Additive Manufacturing project (ExaAM) has developed a suite of exascale-ready computational tools to model the process-to-structure-to-properties (PSP) relationship for additively manufactured metal components. One such tool is an uncertainty quantification (UQ) pipeline to quantify the effect that uncertainty in processing conditions has on local mechanical responses. We present an overview of this pipeline and its required simulation and workflow codes. Using the Oak Ridge National Laboratory’s (ORNL) exascale computer, Frontier, we utilize this pipeline to cross multiple length and time scales to predict the local mechanical response of a location within a complex AM bridge part, AMB2018-01 produced by the National Institute of Standards and Technology (NIST) as part of their 2018 AM-Bench test series. Our results are then compared to experimental mechanical tests of parts from the NIST build to quantify the error in the ExaAM UQ workflow.

Carson, Robert↗

HydraGNN v5.0

HydraGNN v5.0 expands the code base into a more portable, scalable, and flexible framework for scientific graph learning, with particular strength in atomistic machine-learning interatomic potentials and large-scale distributed training. The release adds Fully Sharded Data Parallel (FSDP) support alongside existing DDP and DeepSpeed paths, including FSDP-aware checkpointing and optimizer integration, and introduces a configurable multi-precision training workflow supporting FP32, BF16, and FP64 across GPUs and Intel XPUs. For atomistic modeling, HydraGNN v5.0 strengthens its MLIP capabilities through dynamic graph construction at every forward pass, energy-conserving force prediction via automatic differentiation, and per-atom energy loss formulations, while extending EGNN models to properly handle periodic boundary conditions. The release also broadens model expressiveness through graph-level attribute conditioning, adds new multi-task and model-parallel extensions such as MACE support and encoder/decoder branch optimization, and expands application coverage with integrated examples for datasets including OC25, Nabla2-DFT, QCML, Open Polymers 2026, and OPF. In parallel, HydraGNN v5.0 improves production readiness through performance optimizations for large-scale runs, stratified sampling and linear-regression preprocessing utilities, and tested installation scripts for DOE supercomputers including Frontier, Aurora, Perlmutter, and Andes. Overall, the release advances HydraGNN as a robust software platform for scalable graph neural networks across materials science, chemistry, and scientific machine learning workflows

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

Tools for Assessing Performance Project: FY2021 Quarter 4 Report

The rotatable building located at Texas Tech’s Reese Technology Center is approximately 14 m wide (width being defined as more normal to the wind than parallel), 9 m long (aligned more with the wind than perpendicular), and 4 m tall. By placing 29 sonic anemometers downwind of the building, see Fig. 1, this facility provided a chance to collect data concerning both the wake velocity deficit distribution in the downstream and crosssteam directions (relative to the mean wind) behind an isolated building. A preliminary comparison between this data and the recently- developed fast-running diffusive wake model, which was developed based on wind tunnel and LES (performed with JOULES) simulations, for the purpose of either validating this model of understanding potential persistent differences between the idealized wind tunnel or LES conditions and those of full-scale real world phenomena. For this preliminary exploration, we utilized the diffusive wake model implemented in the QUIC model.

42 ENGINEERING↗

Closing the Loop on Automotive Carbon Fiber Prepreg Manufacturing Scrap

The project demonstrated how to “close the loop” on carbon fiber by integrating industrial carbon fiber scrap into new functional components in an automotive lightweighting application. The project serves as a validation of discontinuous recycled carbon fiber in a commercial context, while generating comprehensive material data throughout the production chain. To this end, the project exhibited increasing complexity as material evaluation progressed from benchtop to commercial scale through full-scale part production, with key material properties thoroughly characterized throughout the process. Of particular focus was the form of the fiber that was fed into compounding, as recycled fiber has historically been problematic to feed at commercial-scale. Carbon fiber is energy-intensive to manufacture, so reuse of existing fiber material can reduce costs and increase sustainability. Additionally, by integrating recovered short fiber into a thermoplastic, regrind processes can be used to provide feedstock for later generations of product. While regrind plastics are not “infinitely recyclable”, reusing the manufacturing scrap over several generations of products can greatly increase material sustainability and lower the fractional embodied energy of each successive product. As such, this project supports the IACMI technical goals of (1) 25% lower carbon fiber-reinforced polymer (CFRP) cost, (2) 50% reduction in CFRP embodied energy, and (3) 80% composite recyclability into useful products. The initial stage of the project involved down selecting surface treatment (sizing) chemistries. Sizing evaluations were performed on Vartega’s chemically recycled intermediate modulus fiber along with standard modulus dry scrap which was oversized with sizing provided by Michelman. More dramatic improvements from sizing were found on the standard rather than the intermediate modulus fibers. The strength of the chemically recycled individual fibers were evaluated by Michelman and ORNL through single fiber testing and found to be comparable to similarly evaluated virgin fibers. UDRI’s mechanical testing on injection molded test specimens identified similar mechanical properties and fiber distribution relative to benchmark specimens. Additional surface chemistry tests and visualizations were performed by the Colorado School of Mines to confirm close conformance between the benchmark and recycled-fiber specimens. As the mechanical test results exceeded the 80% threshold established as the go/no-go(GNG), the project scale was increased to use commercial-scale equipment that would both better characterize the manufacturing utility of the target product format and allow qualitative assessment of a complex commercial part. An upscaled compounding evaluation was performed with a 27 mm twin-screw compounding extruding using oversized standard modulus fibers that were formatted to improve bulk solids transfer. The project team anticipated that milestone mechanical benchmarks could be achieved given the favorable performance of the sized standard modulus material identified in the initial micro-compounding trials. While the mechanical performance did meet the milestone target for that phase of the project, mechanical properties for this standard modulus-based compound were still less than those of the Ford specification. To compare the performance, the project team oversized intermediate modulus dry fibers and compounded them with the project resin at BASF using a 40 mm compounder. Test specimen mechanical performance exceeded the targets laid out in both the project milestone and the Ford specification. A series of prototype parts were successfully molded, albeit with instances of short shot components due to the high thermal conductivity of the carbon fiber compared to glass fiber for which the prototype tool was designed for. The project demonstrated that recycled carbon fiber is a viable option in fiber reinforced compound, providing greatly increased strength and modulus for applications that require them. The “agglomerated” format that facilitated effective bulk solids transfer of recovered fiber showed promise for industrial application.

36 MATERIALS SCIENCE↗

Neutron Tagging From Neutrino Interactions in DUNE-ND 2x2 Prototype

The Deep Underground Neutrino Experiment (DUNE) is a long-baseline neutrino oscillation experiment that aims to measure whether CP is violated in the leptonic sector (if violated, how much) and unambiguously determine the neutrino mass ordering. DUNE consists of near and far detectors that rely on liquid argon time projection chamber (LArTPC) technology to observe neutrino interactions. The near detector (ND) will be placed in Fermilab, near the neutrino source, while the far detector (FD) will be deployed in Sanford Lab, 1.5 km deep underground, which is 1300 km away from the source. LArTPCs provide excellent particle identification and calorimetry; however, detecting neutrons is challenging, as they do not leave direct ionization signals in LArTPCs. Neutrons can carry away up to 25% of the neutrino energy, introducing a significant uncertainty in DUNE measurements. The DUNE near detector (ND) features a novel modular LArTPC with pixelated charge readout, which enhances event recons truction. The modular design enables precise correlation between ionization signals and light signals in a high-rate environment, improving the identification of delayed energy depositions from neutrons in neutrino interactions. We introduce a neutron tagging technique using the 2x2 Demonstrator, a small-scale prototype of the DUNE ND LArTPC. The analysis utilizes Monte Carlo simulations and deep-learning techniques to identify neutron-induced energy depositions and reconstruct low-energy activity.

Kufatty, Georgette [Florida State U.]↗

The Measurement of Grain Size by Electron Beam Backscattered Diffraction

The method of electron back-scatter diffraction provides an analytic means to identify crystalline phase and the grain size of structural materials. The need to utilize imaging parameters consistent with revealing the contributing microstructural scale is often overlooked through packaged imaging scripts. It is shown that imaging parameters consistent with a post processing assessment of low misorientation angles between boundaries are achievable as using pixel sizes on the order of 10 1 nm.

36 MATERIALS SCIENCE↗

Analysis of Bis(trifluoromethylsulfonyl)imide Interactions with Metal Cations Through a Chemical Informatics Approach

Nominally weakly coordinating anions are useful for modulating the solubility and chemical properties of metal complexes, but identification and analysis of the systematics of the interactions of anions with cationic metal complexes has not received the attention it deserves. Here, a chemical informatics approach is demonstrated for identifying and quantitatively analyzing the ways that the bis(trifluoromethylsulfonyl)imide anion (TFSI) can interact with metal-containing species. An open access computer program (PyCIFTer) was developed to facilitate large-scale structural analysis of TFSI-containing species by utilization of experimental atomic coordinate data from single-crystal X-ray diffraction (XRD) studies obtained from the Cambridge Structural Database (CSD). PyCIFTer establishes a three-dimensional vector space from the raw atomic coordinates, generating acyclic, undirected graphs that are used to rapidly analyze the structural properties (bond lengths and angles) of TFSI in individual structures in sequential/batch fashion. The structures are sorted by PyCIFTer into groups based on pre-set and chemically sensible criteria, affording a comprehensive and systematic view of TFSI structural chemistry. This approach avoids tedious one-at-a-time interrogation of structures, a prospect unreasonable in this case, and many others of contemporary chemical relevance; there were over 1500 structures in the CSD containing TFSI as of November 2024. The results demonstrate that TFSI only rarely binds to cations in the solid state, favoring the formation of species in which TFSI is found in cations’ outer coordination spheres. The prospect of applying PyCIFTer to other moieties is also discussed. PyCIFTer is also schematically compared to the commercial CSD Python application programming interface (API). Taken together, this work demonstrates the usefulness of modular workflows for sequential/batch analysis of structural data from XRD, an approach that appears poised to accelerate the translation of legacy structural results into new chemical insights and hypotheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fabrication of Flexible Perovskite Solar Cells via Rapid Thermal Annealing

Adaptability, lightweight, and low cost of materials make flexible perovskite solar cells essential for the perovskite technology to breach commercial photovoltaic market. Roll-to-roll manufacturing has great potential for high-throughput perovskite manufacturing; however, conventional annealing methods are not capable of producing flexible perovskite solar cells at scale. Rapid thermal annealing (RTA), a radiative method, is utilized on roll-to-roll lines within many different industries and has shown promising potential for perovskite annealing. Here, we introduce a blade-coated perovskite thin film on flexible ITO-coated PET annealed via RTA that reduces post-deposition processing time from ~150 seconds to ~14 seconds. Performance was not sacrificed for scalability as a perovskite solar cell was produced with a power conversion efficiency (PCE) of 14.58%.

Martin, Blake↗

Uinta Basin CarbonSAFE II: Storage Complex Feasibility (Final Report)

The primary objective of this CarbonSAFE Phase II project was to establish the technical and commercial feasibility of a commercial-scale CO 2 geological storage complex for Deseret Power Electric Cooperative Bonanza Power Plant and other CO 2 sources in the northeast Uinta Basin, Utah, with the goal to securely store at least 50 million metric tons of captured CO 2 and accelerate CO 2 capture, utilization, and storage (CCUS) deployment. The project team established high-potential technical and commercial feasibility for a storage site within the east Uinta Basin (Utah), in the Cretaceous sandstones (Frontier, Dakota, and Buckhorn), Entrada Sandstone, Nugget Sandstone, and/or Weber Sandstone southwest of the Bonanza coal-fired power plant. This project collected and analyzed state-of-the-art data to characterize the storage complex consistent with Environmental Protection Agency (EPA) permitting standards. The team conducted extensive analog studies, outcrop mapping, and data sampling, which largely contributed to understanding the subsurface lithology and facies. Existing data were obtained and assessed from Utah Division of Oil, Gas, and Mining (DOGM), Utah Geological Survey (UGS), Colorado Geological Survey (CGS), U.S. Geological Survey (USGS), and EPA. These data were analyzed using state-of-the-art CCUS technologies for Societal Considerations, Site Characterization, Modeling and Simulations, Risk Assessment, Management and Monitoring, potential Underground Injection Control (UIC) Class VI Well Permitting, and Technical/Economic Feasibility. Through these high-resolution data collection and feasibility studies, this project was expected to provide a reference for initiating Underground Injection Control (UIC) and other commercial-scale geological storage permitting processes in the Western United States, ultimately contributing to the nation's decarbonization goals through low-risk, cost-effective commercial-scale carbon capture, utilization, and storage (CCUS) projects.

42 ENGINEERING↗

Development of a bench-scale dissolution concept for the direct extraction of nuclear fuel

Current used nuclear fuel reprocessing efforts utilize a hydrometallurgical approach in which the UNF is dissolved in hot nitric acid followed by solvent extraction into an organic solvent to harvest target nuclides. Previous studies have shown that the dissolution and loading process could be combined into a single organic dissolution/extraction step, producing loaded organic in a single step process. This single step process also includes the advantage of selectively targeting key nuclides in the dissolution while leaving undesirable constituents as part of the undissolved solids. This process is referred to hereafter as direct extraction. Ongoing research from multiple national labs has proven the effectiveness of this technique at research scale. Therefore, potential methods to implement direct extraction at both bench and industrial scale have been developed. The key features of potential dissolver system designs were identified via the team at Pacific Northwest National Laboratory and several designs based on industrial counterparts were assessed for feasibility. This report summarizes the advantages and disadvantages of multiple methods, concluding with a path forward to create multiple unique dissolver designs. The first design will be a single stage recirculating eductor mixer. The second design recommendation is a stator rotor static mixing flow loop design. Each dissolver could be utilized separately, simultaneously, or in series to answer questions surrounding reaction kinetics including residence time, provide a proof of concept for targeted extractions of specific nuclides, and inform needs for industrial scale implementation

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Improving Additive Manufactured Component Performance through Multi-Scale Microstructure Simulation and Process Optimization

The purpose of this project was to utilize computational tools to understand the relationships between processing, microstructure, and properties for additively manufactured (AM) aluminum alloys for automotive applications, and to provide an engineering solution for helping to optimize process conditions. The project leverages ORNL developments in computational modeling, including AM process modeling, phase-field based microstructure evolution predictions, and data analytics techniques for mapping process conditions to material outcomes. The project utilized an Al-Cu-Mn-Zr alloy as a model material for studying formation of defects and microstructural features in response to variations in process conditions. Based on both pre-existing experimental data and simulation results, statistical process maps were constructed to identify regions of process space with minimal defect formation and advantageous microstructures and properties. The software tools used for this purpose were successful disseminated to GM, who were able to successful compile the relevant HPC codes within their own computing ecosystem and perform initial calculations to reproduce ORNL results.

36 MATERIALS SCIENCE↗