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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electrochemical Production of Calcium Hydroxide from Calcium Carbonate

Calcium hydroxide is electrochemically synthesized to address SRNL core competency of Creating Manufacturing & Energy Solutions. This process is energy efficient compared to high temperature calcium carbonate decomposition to produce calcium oxide for the cement industry. Ultrasonic dehydration coupled with induction heating can further reduce the energy need for cement production.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Low-Temperature Plasma-Based Metrology of Lithium-Ion Battery Electrode Materials (CRADA Final Report)

As part of the Cyclotron Road program, SirenOpt Inc. evaluated its low-temperature plasma-based metrology sensor prototype for measuring multiple critical properties of lithium-ion battery electrode materials in parallel and in real-time. Cost-effective, minimal-waste manufacturing of high-performance battery electrode materials will be vital for achieving society’s net-zero carbon emission goals. Because existing electrode metrology sensors cannot operate within most sections of manufacturing lines, manufacturers often complete hundreds of processing steps before they can test their products and detect problems. When manufacturers perform these offline tests, they typically only test a small portion of the manufactured products. Current electrode manufacturing thus often yields many low-quality products, or off-spec products that must be thrown away all together. For example, at least 6% of the total lithium-ion battery manufacturing cost (i.e., over $250 million/year for the average gigafactory) is devoted to processing defective electrodes that are not scrapped until performance tests are failed during late-stage quality control checks. Electrode variability also leads manufacturers to build extra cells into battery packs to reduce the risk of poor performance. For example, many electric vehicle (EV) manufacturers include up to 10% more cells than needed, which substantially increases the cost and weight of the final EV product. The SirenOpt sensor can potentially enable early detection of poorly manufactured electrodes and allow them to be removed earlier from manufacturing lines, which can save battery manufacturers (hundreds of) millions of dollars per year. The sensor can further be used to improve product quality by accelerating R&D and process optimization, improving quality control, and enabling real-time process control. Overall, a real-time, in-situ metrology strategy can create unprecedented opportunities for implementation of smart manufacturing practices and advanced quality and process control solutions to realize higher battery electrode throughput and performance.

25 ENERGY STORAGE↗
DOE OSTI2024

A low-latency graph computer to identify metastable particles at the Large Hadron Collider for real-time analysis of potential dark matter signatures

Abstract Image recognition is a pervasive task in many information-processing environments. We present a solution to a difficult pattern recognition problem that lies at the heart of experimental particle physics. Future experiments with very high-intensity beams will produce a spray of thousands of particles in each beam-target or beam-beam collision. Recognizing the trajectories of these particles as they traverse layers of electronic sensors is a massive image recognition task that has never been accomplished in real time. We present a real-time processing solution that is implemented in a commercial field-programmable gate array using high-level synthesis. It is an unsupervised learning algorithm that uses techniques of graph computing. A prime application is the low-latency analysis of dark-matter signatures involving metastable charged particles that manifest as disappearing tracks.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

High-Throughput Computing: Case Study of Medical Image Processing Applications

HPC is designed for large-scale simulations using monolithic codes of tightly coupled processes highly optimized to deliver decreased time to solution. Medical image processing is not a traditional field of HPC. Similar to AI applications, medical image processing parses large datasets, typically multiple times, to support a variety of studies for classification, diagnosis or monitoring purposes. The convergence of AI, HPC and Big Data encouraged more fields using image processing to transition to HPC. However, not all applications benefit from the same optimizations. In this paper we focus on high throughput medical image processing applications that analyze a huge dataset of small MRI images and that require HPC systems to decrease the time of parsing the entire dataset and not individual MRIs. We show in this research the performance of running SLANT, an image processing application for a whole brain segmentation, on large-scale systems and highlight performance limitations. We present optimizations prioritizing throughput that exhibit a 3.5x speed-up on the Summit Supercomputer that can be used as a baseline for building a high-throughput execution framework for other HPC systems.

Predescu, Maria↗
DOE OSTI2025

Application of physics-informed neural networks (PINNs) solution to coupled thermal and hydraulic processes in silty sands

Abstract The accurate modeling of water and heat transport in soils is crucial for both geo-environmental and geothermal engineering. Traditional modeling methods are problematic because they require well-defined boundaries and initial conditions. Recently, physics-informed neural networks (PINNs), which incorporate partial differential equations (PDEs) to solve forward and inverse problems, have attracted increasing attention in machine learning research. In this study, we applied PINNs to tackle hydraulic and thermal transport coupling forward problems in silty sands. A fully connected deep neural network was utilized for training. This neural network model leverages automatic differentiation to apply the governing equations as constraints, based on the mathematical approximations established by the neural network itself. We conducted forward problems and compared the solutions derived from PINNs with those from Finite Element Method (FEM) simulations. The forward problem results demonstrate the PINNs model’s capability in predicting hydraulic transport, heat transport, and thermal–hydraulic coupling in silty sands under various boundary conditions. The PINNs exhibited great performance in simulating the thermal–hydraulic coupling problem. The accuracy of the PINNs solutions shows its potential for simulation in geotechnical engineering.

Feng, Yuan↗
DOE OSTI2026

Identification and mitigation of memory block timing issue in ITk ABCStar during ASIC production

The ABCStar is a mixed-signal front-end readout ASIC for the strips sensor portion of the ATLAS ITk detector being developed as part of the High-Luminosity LHC upgrade. In pre-production testing, a subtle design flaw was uncovered in the ABCStar that was reducing wafer yields in some manufactured lots from the expected 90% to as low as 2%. The root cause was determined to be a timing issue in the logic synthesized to control previously silicon proven memory blocks re-used for this ASIC. The solutions proposed included manufacturing process changes by the wafer foundry, changes to the operating parameters for the ABCStar in the detector, and the possibility that a redesign might be required. The two mitigation efforts were undertaken in parallel, with the process modification route a less desirable solution since already manufactured wafers would need to be scrapped in favour of the new ones. Based on a knowledge of the existing process, and testing done on the worst performing wafers, it was proposed that raising the core operating voltage of the ABCStar from 1.20V to 1.25V could address the timing issue by sufficiently speeding up its transistors. An extensive testing program that included the effects of temperature and radiation expected over the lifetime of the ITk detector was conducted to validate that approach. Those tests and studies proved that even the worst performing wafers would have yields over 80% with the 1.25V core voltage, and neither the modified process nor redesign would be required for ensuring reliable operation of the ITk. Based on testing, a further timing mitigation was implemented to provide an additional margin of reliability by increasing the duty cycle of the clock to the ABCStar. Testing of all ABCStar wafers has been completed and the production of the detector modules using these ASICs is now well underway as a result of the efforts detailed herein.

FOS: Physical sciences↗
DOE OSTI2024

MaterialsMap: A CALPHAD-based tool to design composition pathways through feasibility map for desired dissimilar materials, demonstrated with resistance spot welding joining of Ag-Al-Cu

Assembly of dissimilar metals can be achieved by different methods, for example, casting, welding, and additive manufacturing (AM). However, undesired phases formed in liquid-phase assembling processes due to solute segregation during solidification diminish mechanical and other properties of the processed parts. In the present work, an open-source software named MaterialsMap, has been developed based on the CALculation of Phase Diagrams (CALPHAD) approach. The primary objective of MaterialsMap is to facilitate the design of an optimal composition pathway for assembling dissimilar alloys with liquid-phases based on the formation of desired and undesired phases along the pathway. In MaterialsMap, equilibrium thermodynamic calculations are used to predict equilibrium phases formed at slow cooling rate, while Scheil-Gulliver simulations are employed to predict non-equilibrium phases formed during rapid cooling. Additionally, by combining these two simulations, MaterialsMap offers a thorough guide for understanding phase formation in various manufacturing processes, assisting users in making informed decisions during material selection and production. As a demonstration of this approach, a compositional pathway was designed from pure Al to pure Cu through Ag using MaterialsMap. The design was experimentally verified using resistance spot welding (RSW).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecular dynamics study of hydrogen Cottrell atmosphere in aluminum: Influence of solute-solute interactions in the dislocation core

Cottrell atmospheres form when solute atoms segregate to dislocations, and is one of the most basic processes by which solutes alter mechanical properties of materials. In the case of hydrogen, Cottrell atmospheres are believed to contribute to hydrogen embrittlement. Here, in this study, we use direct molecular dynamics simulations to study the formation of hydrogen Cottrell atmospheres around edge dislocations in aluminum. Using coarse-graining techniques, we resolve the temporal and spatial evolution of the hydrogen concentration field. By comparing our results with theories of Cottrell atmosphere formation and thermodynamics, we show that a repulsive, concentration-dependent H-H interaction reduces the peak atmosphere concentration at the dislocation core. Furthermore, this interaction differs significantly from the H-H interaction that is experienced in the bulk away from a dislocation.

Aluminum↗
DOE OSTI2026

Open-Air Manufacturing of Efficient Large-Area Perovskite Solar Cells to Meet Stability and Cost Targets

This SETO-funded project (DE-EE0009516) developed a fully open-air manufacturing pathway for perovskite solar cells and modules, eliminating vacuum-based processing steps while improving device stability. Open-air ultrasonic spray deposition, solution combustion synthesis, rapid thermal processing, and atmospheric plasma curing were developed and optimized for all functional device layers — perovskite absorber, hole transport layers (HTLs), electron transport layers (ETLs), transparent conducting oxides (TCOs), and rear electrodes — without reliance on vacuum. Sprayed organic ETLs preserved perovskite crystal structure and enabled power conversion efficiencies exceeding 20%, and open-air processed TCOs and rear electrodes achieved optoelectronic performance comparable to sputtered alternatives at substantially lower manufacturing cost. Device stability was assessed through accelerated aging protocols aligned with IEC and ISOS standards, combined with high-throughput optical diagnostics that identified key degradation mechanisms and antagonistic interactions among heat, humidity, and illumination stressors. A comprehensive technoeconomic analysis quantified the cost and throughput advantages of open-air manufacturing over conventional vacuum-based processes, identifying vacuum deposition as the dominant cost driver and demonstrating a clear pathway toward the $0.02/kWh target. The project produced five peer-reviewed journal publications, eleven conference presentations, two patents/applications, and five Ph.D. dissertations.

14 SOLAR ENERGY↗
DOE OSTI2025

AquaMEND: Reconciling multiple impacts of salinization on soil carbon biogeochemistry

Soil salinization, exacerbated by climate change, poses a global threat to coastal ecosystem function and soil quality. Salinity influences carbon cycling through direct effects on microbial activity and indirect alterations to soil physicochemical properties including cation exchange, pH, and soil organic carbon availability. Current models inadequately represent these complexities, relying on linear reduction functions that overlook specific physicochemical changes induced by salinity. To address this gap, we propose an integrated model framework, AquaMEND, that combines microbial-explicit carbon decomposition and geochemical models. This model allows cation exchange and surface complexation processes to capture solute chemistry and nutrient availability in soils upon saltwater intrusion. Using response functions that capture salinity impacts on both salt-sensitive and salt-resistant microbial processes, AquaMEND simulates how the abiotic and biotic mechanisms work individually and collectively to regulate organic and inorganic pools and fluxes. Here, the parallel structure of aqueous and non-aqueous phases, together with microbial functions, result in a versatile model for solving dynamic coupling of organics, minerals and microbes under various environmental settings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

A Discrete Hankel Transform Approach to Nuclear Data Processing for Fusion Applications

This study introduces advancements to the numerical solutions employed in the processing of nuclear data for fusion applications. It leverages the convolution theorem and Fourier transform techniques to enhance computational efficiency and broaden applicability. Building upon a previously reported discrete Hankel transform approach for Doppler broadening, this work refines the solution of convolution integrals central to these applications. The methodology provides a general and unified framework for evaluating any convolution operation, regardless of whether the underlying problem involves temperature effects in nuclear reactions. The applicability to the nuclear data processing for fusion is demonstrated by deriving the convolution integrals for some of the fusion-related quantities. As before, the convolution operation utilizes a Gaussian-based kernel; however, the discrete Hankel transform of order $𝛼$ = $\frac{1}{2}$ is now applied to the forward Fourier transform of the nonkernel argument, rather than the inverse Fourier transform. This modification eliminates the need for the integration of the nonkernel, cross section–based function, which is a step that posed challenges for certain pointwise cross-section representations. It also removes the requirement for cross-section linearization. Optimized for graphics processing unit architectures, the approach significantly improves computational performance. These advancements are currently under evaluation as the foundation for the next-generation thermonuclear data file processing codes being developed at Lawrence Livermore National Laboratory.

Nuclear science and engineering↗
DOE OSTI2025

Chemical Compensation Challenges in Processing Antiferroelectric PbZrO 3 Thin Films

The electric field-induced antipolar-to-polar phase transition in antiferroelectric materials is accompanied by large changes in the structural and functional response, making them attractive for many applications ranging from pulsed energy capacitors to high-strain-high (blocking-)force actuators, solid-state heating and cooling systems, and optoelectronic devices. PbZrO 3 , as an end member of the PZT, (x)PbZr 1–x Ti x O 3 , solid solution, has been the subject of many studies. However, processing of perovskite PbZrO 3 is extremely challenging due to phase instabilities induced by Pb loss at the temperatures necessary for perovskite crystallization. Here, we discuss the challenges associated with Pb loss, as well as its compensation through bulk Pb overstoichiometry and interfacial PbO additions, in chemical solution processed, highly oriented PbZrO 3 thin films. For both 042 o - and 001 o -oriented (o-orthorhombic distortion) PbZrO 3 thin films, the crystallization interfaces are the most important contributors to Pb loss and off-stoichiometric outcomes, and no single approach was sufficient to address these challenges. Pb-rich and Pb-deficient nonperovskite phases including ZrO x were only observable through microscopic characterization, and X-ray diffraction alone could not rule out the presence of such secondary phases. “Ideal” macroscopic antiferroelectric polarization-electric field double hysteresis curves were observed despite (at times) the large presence of secondary phases. However, reduced saturation polarization and increased phase transition electric fields were observed concomitantly with the presence of secondary phase(s) and tentatively assigned to the voltage drop across the ZrO x nanocrystals. Based on these results, it is imperative that the presence of secondary phases always be addressed (beyond X-ray diffraction spectra) in order to correctly evaluate the properties of antiferroelectric films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

BioRT‐HBV 1.0: A Biogeochemical Reactive Transport Model at the Watershed Scale

Abstract Reactive Transport Models (RTMs) are essential tools for understanding and predicting intertwined ecohydrological and biogeochemical processes on land and in rivers. While traditional RTMs have focused primarily on subsurface processes, recent watershed‐scale RTMs have integrated ecohydrological and biogeochemical interactions between surface and subsurface. These emergent, watershed‐scale RTMs are often spatially explicit and require extensive data, computational power, and computational expertise. There is however a pressing need to create parsimonious models that require minimal data and are accessible to scientists with limited computational background. To that end, we have developed BioRT‐HBV 1.0, a watershed‐scale, hydro‐biogeochemical RTM that builds upon the widely used, bucket‐type HBV model known for its simplicity and minimal data requirements. BioRT‐HBV uses the conceptual structure and hydrology output of HBV to simulate processes including advective solute transport and biogeochemical reactions that depend on reaction thermodynamics and kinetics. These reactions include, for example, chemical weathering, soil respiration, and nutrient transformation. The model uses time series of weather (air temperature, precipitation, and potential evapotranspiration) and initial biogeochemical conditions of subsurface water, soils, and rocks as input, and output times series of reaction rates and solute concentrations in subsurface waters and rivers. This paper presents the model structure and governing equations and demonstrates its utility with examples simulating carbon and nitrogen processes in a headwater catchment. As shown in the examples, BioRT‐HBV can be used to illuminate the dynamics of biogeochemical reactions in the invisible, arduous‐to‐measure subsurface, and their influence on the observed stream or river chemistry and solute export. With its parsimonious structure and easy‐to‐use graphical user interface, BioRT‐HBV can be a useful research tool for users without in‐depth computational training. It can additionally serve as an educational tool that promotes pollination of ideas across disciplines and foster a diverse, equal, and inclusive user community.

Sadayappan, Kayalvizhi↗
DOE OSTI2026

Identifying Bounds of Inorganic Content in Solventless Processing of Hybrid Solid Electrolytes

Solid-state lithium batteries require safe, robust electrolytes to enable higher energy densities and improved safety over conventional cells. Hybrid polymer–ceramic electrolytes are a promising solution, combining the processability of polymers with the high ionic conductivity and mechanical strength of inorganic fillers. In this work, we demonstrate a solventless, UV-curing method to produce hybrid solid electrolytes using a poly(ethylene glycol) dimethyl ether (PEGDME)-based photocurable matrix incorporating Li 1.5 Al 0.5 Ge 1.5 (PO 4 ) 3 (LAGP) or Li 7 La 3 Zr 2 O 12 (LLZO) ceramic electrolyte. Inorganic filler loadings up to ∼55 wt.% could be successfully incorporated via this process which was the highest inorganic content at which the slurry remains processable and cured into a uniform film. The resulting UV-cured composite electrolytes remain flexible and exhibit room-temperature ionic conductivities on the order of 10 −4 S·cm −1 , along with notably improved lithium-ion transference numbers compared to conventional polymer electrolytes. Similar performance and processing limits were observed for both LAGP and LLZO, indicating that ceramic filler chemistry does not significantly affect the UV-curing process or the electrolyte's ion transport properties in this regime. Eliminating solvents from fabrication not only simplifies processing and mitigates environmental concerns but also enables higher solid contents that enhance mechanical strength and help suppress lithium dendrite formation. In conclusion, this scalable approach thus paves the way for manufacturing robust composite solid electrolytes for next-generation solid-state batteries (SSBs).

Batteries↗
DOE OSTI2026

Computational methods in solution-based plastics purification

Plastic waste can be recycled into resins with near-virgin properties by solution-based purification processes that selectively dissolve polymers, remove contaminants, or detach printing residues. Here, in this review, we examine computational methods for predicting the behavior governing solution-based plastic purification, motivated by the vast polymer–solvent–contaminant compositional space. We discuss thermodynamic and machine learning methods for predicting polymer–solvent and polymer–contaminant interaction and review physics-based molecular dynamics simulations that resolve molecular-scale phenomena within polymer matrices inaccessible to screening methods. We highlight how these methods have informed experimental design for dissolution-based recycling and solvent-based contaminant removal. Finally, we discuss the prospective role of agentic AI in integrating these computational tools with real-time sorting data to adapt purification conditions to the compositional variability of real post-consumer feedstocks. This review charts a path toward computationally guided solution-based purification workflows that can respond to the complexity inherent in plastic waste streams.

Altamimi, Ali [Univ. of Wisconsin, Madison, WI (Un↗
DOE OSTI2024

From Plastic Waste to Fuel: Pyrolysis and Gasification of Polyethylene for Hydrogen Production

Thermochemical conversion processes offer promising solutions to address the plastic pollution crisis by transforming plastic waste into valuable products, notably hydrogen. In this study, thermal pyrolysis and steam gasification of polyethylene (PE), the most abundantly produced plastic waste, are investigated in a drop tube reactor system. Various process parameters, namely temperature, residence time, and feedstock composition, are evaluated to establish their correlations with reaction performance. Coal refuse, obtained from discarded thickener underflow in coal processing, is introduced as a co-feedstock for gasification to enhance PE handling and examine synergistic effects on product distribution, particularly H2 yield and syngas quality. Furthermore, the potential of low-cost, environmentally friendly catalysts (i.e., iron oxides, coal ash) for tar reforming is explored.

Natesakhawat, Sittichai↗
DOE OSTI2025

Tunable coherent mixed-dimensional perovskite heterojunctions and quantum wells grown from solution

Coherent heterojunctions, quantum wells and multiple quantum wells are needed for high-performance devices; these are generally grown via a dedicated vapour phase epitaxy process. Here we demonstrate the growth of coherent perovskite heterojunctions and quantum wells made of mixed-dimensional perovskites using a solution process. By exploiting the solubility difference of methylammonium (MA + ) and 4-(aminomethyl)piperidinium (4AMP 2+ ), we assemble layered perovskites with different layer numbers. The resulting 4AMP-MA n–1 Pb n I 3n+1 materials each with different layer numbers or bandgaps form quantum wells. Heterojunctions and quantum wells made of 4AMP-MA 2 Pb 3 I 10 (n = 3) and 4AMP-MAPb 2 I 7 (n = 2) with various barrier thickness are tailored by the solution temperature profile during crystal growth. Multiple quantum wells have been formed by cycling temperature profiles. The planar heterojunction and quantum wells have lattice matching without interfacial defects, and exhibit strong thermal stability. Type I band alignment at the n = 2/n = 3 heterojunction is confirmed by both computation and optical studies. In conclusion, this study opens a new direction for the development of sophisticated perovskite heterojunction and quantum well devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Draft ASME Code Case to qualify L-PBF 316H material for Section III, Division 5 applications

This report documents the AMMT program’s development and submission of a draft ASME Code Case to qualify Laser Powder Bed Fusion (L PBF) Type 316H stainless steel for Section III, Divi-sion 5 Class A and SM high temperature nuclear applications. It summarizes the technical basis, the comprehensive high temperature mechanical test database assembled between 2023–2026, and the proposed code language and qualification framework submitted to ASME. The work was co-ordinated across multiple national laboratories and leverages prior ASME efforts to integrate additive manufacturing into the Boiler & Pressure Vessel Code. The body of the report describes the experimental database and analysis supporting the Code Case: tensile, creep, fatigue, creep fatigue, and thermal aging tests collected from multiple additive manufacturing sites, machine types, and powder lots, with material processed by a solution anneal heat treatment. The dataset — including both full size and subsized specimens and tests oriented parallel and perpendicular to build direction — shows limited tensile anisotropy, tensile properties comparable to wrought 316H, creep strength within the scatter of wrought material, but markedly reduced creep ductility above about 650 °C associated with rapid σ phase formation in L PBF microstructures. The draft Code Case itself prescribes a staged qualification model (manufacturing process qualification, component qualification, and per build witness testing), treats L PBF components as equivalent to Type 316 weld metal for design and inspection, and requires mechanical, chemical, and metallographic controls tied to ASTM/ISO 52946. Key acceptance criteria include tensile tests within a 90% prediction interval of the AMMT dataset, a creep fatigue screening test adapted from ASME Section III, Division 5, Subsection HB, HBB 2800 but with the cycle acceptance reduced to 100 for L PBF material, and double volumetric inspection of production components. The report concludes that the present data support treating L PBF 316H as analogous to conventional fusion weld metal for Division 5 design and inspection, while highlighting important caveats: the σ phase driven loss of creep ductility above ~650 °C, preliminary indications of enhanced creep fatigue sensitivity in some lots, and remaining gaps in long term aging and additional cyclic testing. Recommended next actions include completing outstanding cyclic and long duration creep/aging tests on the solution annealed condition, supporting inclusion of the 316H chemistry and heat treatment in ASTM/ISO 52946, and continuing engagement with ASME and NRC during balloting and review to enable industry adoption.

Messner, Mark C. (ORCID:0000000200404385)↗