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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 325 records · Page 18

CaloTrilogy: Toward a Breakthrough in One-Step, End-to-End, Physics-Guided Shower Generation for Modern Calorimeters

High-precision calorimeter simulation at current and future colliders imposes rapidly growing computational demands, motivating the development of machine-learning surrogates for traditional Monte Carlo tools such as Geant4. Flow matching and diffusion-based generative models have become leading approaches for high-dimensional fast simulation because of their sample quality, but typically require ${\cal O}(100)$ function evaluations at inference and often rely on auxiliary networks to constrain global observables, compromising streamlined end-to-end generation. We introduce a unified framework that improves the balance between speed, shower quality, and physics fidelity. The method combines: (i) an average velocity field integrator that enables sampling in one or a few evaluations; (ii) a learned generative prior in shower space, constructed from data rather than random noise; and (iii) physics-guided loss terms that impose inductive biases on key observables during training. These elements are training time regularizers, preserving end-to-end inference with no additional cost. With only one or a few evaluation steps, the model achieves shower quality competitive with state-of-the-art flow and diffusion approaches, tested on several public high granularity calorimeter datasets. The results demonstrate inter-layer shower structure consistent with the underlying physics, providing a strong candidate for future fast simulation workflows.

Jiang, Cheng [Edinburgh U.]↗

Model-Based Approaches to Generate Knowledge from Data in a Plant Reliability Context

One challenge that nuclear power plant system engineers are facing is continuous generation of an extremely large amount of equipment reliability (ER) data. These data elements come in textual (e.g., condition reports) and numeric (e.g., generated by monitoring systems) forms. They provide system engineers with valuable insights and information by discovering anomalous behaviors or degradation trends, identifying possible causes behind such behaviors and trends, and predicting their direct consequences. This paper directly targets the knowledge generation from ER data by putting “data into context.” We employ model-based system engineering (MBSE) of systems and assets to represent and capture their architecture and functional (i.e., cause-effect) relations. ER data elements are processed by first identifying which of the developed MBSE elements they are referring to. This task is harder for textual data since the information contained in issue or maintenance reports needs to be “understood” by a computational tool. We called this process “knowledge extraction” since our methods extract knowledge from textual data. Last, once numeric and textual ER data elements have been processed and “understood,” we discover possible cause-effect relations among them. This is performed by observing whether a logical connection through the MBSE models exists, and if there is a temporal relationship among them. The logic and temporal are the two main ingredients to perform “machine reasoning” from ER data.

97 - MATHEMATICS AND COMPUTING↗

Local Air Quality Impacts of a Peak-Shaving Diesel Generator Unit in Waynesville, North Carolina

The Waynesville Electric Department in Waynesville, North Carolina, operates a 2,000-kW diesel generator with a 4% capacity factor, emitting less than 1 ton annually of PM2.5, VOCs, carbon monoxide (CO), and sulfur dioxide (SO2), and approximately 1.8 tons of NO. The National Laboratory of the Rockies (NLR) conducted high-resolution, near-source air-quality modeling to evaluate the generator's impacts. Results indicate minimal effects on ambient pollutant concentrations: annual PM2.5 increases are below 0.0004 microgrm/m3 for local census tracts, while CO and SO2 levels increase by less than 0.00004 ppm and 0.0002 ppb, respectively. Estimated annual premature mortality attributable to PM2.5 exposure is less than 0.001 cases across Haywood County, with an associated economic impact of approximately $12,000. This report complements a separate technoeconomic analysis to inform Waynesville's investment strategies for demand reduction.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Free-Charge Carrier Generation in Homojunction Non-Polymeric Organic Semiconductor Films - The Role of the Optical Frequency Dielectric Constant

Engineering the dielectric constant (..epsilon..) to lower the exciton binding energy of the light-absorbing semiconductor can improve organic photovoltaic (OPV) device performance. Here, a series of materials are reported with 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (INCN) acceptor end groups and a central glycolated bis(4H-cyclopenta[2,1-b:3,4-b']dithiophene) unit with large low-frequency (..epsilon..lf = 7.4-7.9 at 0.1-0.2 MHz) and optical-frequency (..epsilon..opt up to 6.6 at 2 x 1014 Hz) dielectric constants. The INCN end groups differed in whether they were protonated, chlorinated, or fluorinated, with the latter having the highest ..epsilon..opt. An ..epsilon..opt of 6.6 is predicted to lead to a low exciton binding energy of ~0.04 eV. Time-resolved microwave conductivity measurements showed a temperature-dependent yield-mobility product, with it increasing linearly from 340 K. The onset temperature was near that required to overcome the calculated exciton binding energy and indicates increased free charge generation in a homojunction film. Room temperature transient absorption spectroscopy revealed that photoexcitation rapidly converted to a lower energy state that was consistent with the formation of polarons or a charge transfer state. This work provides experimental evidence of the importance of ..epsilon..opt for the generation of free charges, and a strategy for development of efficient single chromophore homojunction OPV devices.

charge generation↗

Circumventing Radical Generation on Fe–V Atomic Pair Catalyst for Robust Oxygen Reduction and Zinc–Air Batteries

Iron–nitrogen–carbon (Fe–N–C) catalysts are considered the most active platinum-free alternative for oxygen reduction reaction (ORR), yet the generated reactive oxygen species (ROS) from general mechanistic pathway rapidly impair the ORR activity and stability of Fe–N–C. Herein, we establish and report an ORR pathway-switching strategy to circumvent ROS generation and fundamentally improve the activity and stability of Fe–N–C via DFT guided catalyst design. The constructed Fe–V atomic pair catalyst (Fe 1 V 1 -NC) with N 2 Fe-N 2 -VN 2 configuration enables side-on adsorption of O 2 and subsequent direct-breaking of the O═O bond to form O*, thereby avoiding the formation of ROS radicals. Importantly, there is intersite electron interaction between FeN 4 and VN 4 , which further boosts the ORR activity. Consequently, Fe 1 V 1 -NC exhibits outstanding ORR activity with onset and half-wave (E 1/2 ) potentials at 1.02 and 0.89 V versus RHE, respectively, in 0.1 M KOH. Record-high stability is achieved on Fe 1 V 1 -NC with a minimal decay in E 1/2 by 16 mV over 50000 cycles, surpassing Fe–N–C counterpart and most of the catalysts reported to date. The Fe 1 V 1 -NC-based zinc-air battery reported here demonstrates exceptional durability up to 400 h at 10 mA·cm −2 . This work identifies the intrinsic correlation between ORR pathway, activity, and stability, advancing development of stable catalytic systems.

Fe-N-C↗

Spatiotemporal pattern detection, generation, and computation with circuits

Abstract Implementations of neurons, delays, and synapse circuits are presented with simulations. These neural elements are used to create two small spiking neural networks, the Rate-Window and Order-Biased clusters, which are capable of detecting simple two-spike spatiotemporal patterns. A simple pattern detecting network (SPDN) is created by combining the Rate-Window and Order-Biased clusters, where clusters are small spiking neural networks, and its simple pattern detection ability is demonstrated in simulation. The SPDN is used to implement a complex pattern detecting network (CPDN) and its complex pattern detection ability is demonstrated in simulation. Methods for generating arbitrary spatiotemporal patterns are presented. The CPDN and spatiotemporal pattern generation methods are then used to implement a novel spatiotemporal computing paradigm based on detecting and responding to spatiotemporal symbols. A simulation of a spatiotemporal half adder is presented to demonstrate the computing paradigm.

97 - MATHEMATICS AND COMPUTING↗

Cyclotron production of a 204 Bi/ 204m Pb generator by 24 MeV proton irradiation of natural Pb foil targets

This work focuses on the formation of a generator of 204 Bi/ 204m Pb for future applications in perturbed angular correlation spectroscopy and biological radiotracing with lead and bismuth isotopes. Generators were formed from the irradiation of natural Pb targets with 24 MeV protons producing 203,204,205,206,207 Bi that were rapidly dissolved in 3 M HNO 3 and 30 % H 2 O 2 and exchanged into a 0.1 M HCl matrix. Use of 100 mg anion exchange resin (AG 1-x8) allowed 203,204m Pb to be eluted in 600 μL of 0.1 M HCl. Furthermore, the longer-lived 205,206 Bi were eluted in 5 mL or 3 mL of either 0.25 M sodium acetate buffer pH 4.4 or 1.0 M H 2 SO 4 . Initial radiolabeling was conducted with eluted 206 Bi using DTPA and DOTA and 203 Pb using TCMC-Azide.

07 ISOTOPE AND RADIATION SOURCES↗

PYSIMFRAC: A Python library for synthetic fracture generation and analysis

In this paper, we introduce PYSIMFRAC, an open-source python library for generating 3-D synthetic fracture realizations, integrating with fluid simulators, and performing analysis. PYSIMFRAC allows the user to specify one of three fracture generation techniques (Box, Gaussian, or Spectral) and perform statistical analysis including the autocorrelation, moments, and probability density functions of the fracture surfaces and aperture. This analysis and accessibility of a python library allows the user to create realistic fracture realizations and vary properties of interest. In addition, PYSIMFRAC includes integration examples to two different pore-scale simulators and the discrete fracture network simulator, dfnWorks. The capabilities developed in this work provides opportunity for quick and smooth adoption and implementation by the wider scientific community for accurate characterization of fluid transport in geologic media. We present PYSIMFRAC along with integration examples and discuss the ability to extend PYSIMFRAC from a single complex fracture to complex fracture networks.

58 GEOSCIENCES↗

Demonstration of a 228 Ra/ 228 Ac isotope generator

An isotope generator to produce 228 Ac from 228 Ra was developed using a cation exchange resin column eluted with an acetate-diethylenetriaminpentaacetic acid buffer. Here, the elution behavior of 228 Ac on the column was studied with solutions of various pHs to select the optimal conditions. Two identical isotope generators were eluted for 47 days with over 100 mL of eluant with no detectable 228 Ra breakthrough and high 228 Ac yields (∼95%). The separation requires only biocompatible reagents and is performed at pH 4.6, conditions suitable for radiopharmaceutical studies of Ac.

and nuclear chemistry↗

High-Resolution South American Wind Resource Data Downscaled with Generative Machine Learning Conditioned on Near-Surface Observations

High-resolution historical wind data was developed for the entirety of South America using the innovative Super-Resolution for Renewable Resource Data (sup3r) machine learning framework. The publicly available Sup3rWind South America dataset represents a significant advancement in wind resource data generation, leveraging generative machine learning conditioned on near-surface observations from the Meteorological Assimilation Data Ingest System (MADIS) to efficiently and accurately downscale coarse reanalysis data from the European Centre for Medium-Range Weather Forecasts (ERA5). This approach produces fine-scale, spatially and temporally coherent wind and meteorological fields hundreds of times more computationally efficient than traditional numerical weather modeling methods, enabling access to high-fidelity wind information across both continental and offshore regions. Sup3rWind South America builds on the earlier Sup3rWind Ukraine dataset through improvements in model architecture and outputs conditioned on near-surface observation inputs. As with the Ukraine data release, this dataset includes wind speed, wind direction, temperature, relative humidity, and pressure at a horizontal resolution of ~2 km, representing a 15x spatial enhancement relative to the 31 km ERA5 grid. Wind speed and direction are provided at 5-minute resolution, a 12x temporal refinement compared to the hourly ERA5 data, while temperature, relative humidity, and pressure remain at hourly resolution. The data covers all years from 2005 to 2024. Before downscaling, ERA5 inputs were bias-corrected using long-term monthly means and a limited number of quality-controlled observations to align large-scale statistics with regional conditions. The resulting dataset is the first publicly available high-resolution timeseries wind record that provides full spatial coverage of South America. Model validation demonstrates strong agreement with observations across several statistical metrics, consistent with other state-of-the-art high-resolution wind resource datasets. The potential applications of Sup3rWind South America span renewable energy resource assessment, energy system modeling, and grid resilience analysis. The 20-year record and high spatial and temporal resolution support accurate estimation of long-term energy yield and the economic feasibility of potential wind development sites. Continuous coverage across both continental and offshore regions enables comprehensive site prospecting within exclusive economic zones. The 2 km, 5-minute resolution data provide the spatial and temporal variability required for power system simulation, operational planning, and regional risk assessments.

17 WIND ENERGY↗

Geologic hydrogen: From natural occurrences to anthropogenic generation – A review of fundamentals, potential, challenges and prospects

Growing demand for hydrogen is exposing the environmental and economic limits of reforming-based and carbon-managed supply chains, while the scale-up of electrolytic capacity remains capital-constrained. Geologic hydrogen, defined as molecular H₂ generated and stored within the Earth's crust offers a complementary, potentially lower-cost resource, yet exploration is still ad hoc. This review (1) revisits a global inventory of confirmed hydrogen seeps and subsurface occurrences; (2) analyzes the controlling reactions, migration pathways, and trapping conditions governing these occurrences; (3) proposes a process-based geologic hydrogen system concept analogous to, yet distinct from, the petroleum system; and (4) evaluates potential geologic hydrogen systems within the United States as a representative case study. Here, we contrast natural systems powered by serpentinization, mantle degassing or radiolysis with anthropogenic systems that stimulate the same reactions or convert in-situ hydrocarbons. Stable hydrogen accumulations require generation rates that outpace combined physical, chemical and microbial losses; the Bourakébougou field (Mali) exemplifies a self-recharging, free-gas reservoir sustained by meteoric-water serpentinization beneath an efficient caprock. Prospective geologic hydrogen resources are likely to occur in regions where iron-rich lithologies, deep-seated faults, and low-permeability sealing formations coexist. Applying this principle, we highlight three promising hydrogen play types in U.S. geological terrains: ophiolite belts (Appalachian and Californian regions), the Midcontinent Rift and the Lake Superior banded‑iron formations. Multiphysics numerical models and positive-unlabeled machine-learning workflows help to accelerate play screening and de-risk future production; yet, reaction kinetics, stimulation strategies, and full techno-economic and life-cycle assessments remain pivotal knowledge gaps.

Anthropogenic hydrogen generation↗

Photoionization of seeded combustion products as a method of enhancing the efficiency of magnetohydrodynamic power generators

Here, in this study, we performed an experimental and computational investigation into the feasibility of utilizing photoionization to enhance the electrical conductivity of seeded oxy-fuel combustion products and improve the performance of magnetohydrodynamic (MHD) power generators. We applied a variety of optical and microwave diagnostics to study the ionization and recombination processes of potassium excited by an excimer laser in a high-velocity oxy-fuel free jet. Computational fluid dynamic (CFD) simulations were performed to model the thermophysical properties and species densities of the free jet. The CFD results were validated with position-dependent potassium concentration measurements. Electron recombination exponential lifetimes were measured through time-resolved microwave transmission. The experimental electron lifetimes were compared with lifetimes calculated from CFD-predicted species densities and literature recombination rates. It was determined that K + or O 2 are the most likely recombination partners for photoionized electrons. Time-resolved fluorescence measurements provided evidence of an ionization pathway involving a two-photon ionization of KOH . Finally, a zero-dimensional chemical kinetic model was developed to assess the fundamental viability of inducing a non-equilibrium electron population to provide a net energy return in combustion-driven MHD power generators. We determined that a high energy return is feasible for targeting electrode boundary layers with ultraviolet photoionization. We also found that photoionization could potentially lower the required temperature of the bulk gas flow.

20 FOSSIL-FUELED POWER PLANTS↗

A Generation-Storage Coordination Dispatch Strategy for Power System Based on Causal Reinforcement Learning

In the backdrop of global energy transformation, power systems integrating high proportions of renewable energy sources are facing unprecedented challenges in operational stability and dispatch efficiency. To address these challenges, this study introduces a generation-storage coordination real-time dispatch strategy based on Causal Power System Dynamic Reinforcement Learning (CPSDRL). Diverging from traditional reinforcement learning approaches, CPSDRL innovatively incorporates causal inference within the state prediction model - the crux of model-based reinforcement learning - thereby establishing the Power Causal Dynamic Model (PCDM). Assisted by the prior knowledge of power systems, the model significantly enhances prediction accuracy and reliability through a two-stage training process. Utilizing PCDM, this study further applies a direct policy search algorithm to optimize the real-time dispatch strategy. Experimental results indicate that the proposed method improves the stability of generation-storage coordination real-time dispatch and exhibits competitive advantages in sample efficiency and computational speed, compared to traditional model-based and model-free reinforcement learning algorithms. This method is expected to enhance the practicality and adaptability of causal reinforcement learning techniques in power system scheduling and control.

causal reinforcement learning↗

Nonlinear van der Waals Metasurfaces with Resonantly Enhanced Light Generation

Efficient nonlinear wave mixing is of paramount importance for a wide range of applications. However, weak optical nonlinearities pose significant challenges for accessing nonlinear light–matter interaction in compact systems. Here, we experimentally study second harmonic generation in deeply subwavelength 3R-MoS 2 metasurfaces (<λ/13 thick). Our measurements, supported by theoretical analysis, reveal a complex interplay and coupling between geometric resonances, optical extinction, and exciton-driven strong nonlinear susceptibility dispersion. We further demonstrate >150-fold enhancement in second harmonic signal at 740 nm mediated by the A exciton resonance. Additionally, our theoretical studies predict an enhancement of more than 10 6 in second harmonic generation in <100 nm thick structures exhibiting bound states in the continuum resonance. These findings provide insight into accessing and harnessing the unprecedented 3R-MoS 2 nonlinearities at a subwavelength scale, paving the way to ultracompact nonlinear photonic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Optomechanical Tuning of Second Harmonic Generation Anisotropy in Janus MoSSe/MoS 2 Heterostructures

Symmetry breaking in van der Waals materials enables the realization of quantum states and advanced device functionalities. Janus transition-metal dichalcogenides (TMDs) exhibit distinctive nonlinear optical properties due to their broken out-of-plane mirror symmetry. However, the dynamic control of second harmonic generation (SHG) anisotropy and resonance behavior via optical excitation remains elusive. Here, in this work, we investigate the SHG response of Janus MoSSe/MoS 2 heterostructures with 2H and 3R stackings. We can tune the SHG response by varying the incident photon wavelength from 800 to 1000 nm, which shows a resonance-dependent enhancement in intensity and a deviation from 6-fold symmetry, indicating wavelength-dependent anisotropy. The ratio between maximum and minimum intensity in the armchair directions, associated with the SHG anisotropy, reaches a value of 1.73 at the excitation wavelength of 1000 nm. Group theory analysis and first-principles calculations reveal that the observed anisotropy arises from optically induced strain. Our findings highlight the role of symmetry breaking and optical resonance contributing to the optomechanical tuning of SHG anisotropy, offering opportunities for developing Janus TMD-based photonic devices for frequency conversion, light generation, and optical switching.

Janus transition metal dichalcogenides↗

Production and radiochemistry of the in vivo PET generator 140 Nd/ 140 Pr as an imaging surrogate for F-block therapeutic radionuclides

Theranostics, a combined approach of diagnostics and therapeutics, often employs F-block therapeutic radionuclides including 225 Ac, 177 Lu, and 161 Tb. While there is a lack of F-block PET imaging radionuclides, the in vivo PET generator pair 140 Nd/ 140 Pr can act as a theranostic imaging counterpart to the F-block therapeutic radionuclides. In this study, we explored the production and separation of high purity 140 Nd via the 141 Pr(p,2n) 140 Nd reaction route. Monoisotopic 141 Pr targets irradiated with 20 MeV protons for 10 min with 10 µA beam current yielded 21.45 ± 0.82 MBq (580 ± 22 µCi) of 140 Nd. A two-step separation method was developed for the purification of 140 Nd from the 141 Pr target material. Recoveries of 27.4 ± 2.1% 140Nd were obtained upon separation with < 20 ppb of 141 Pr target material in the final product. Radiolabeling of Macropa and DOTA chelators with 140 Nd resulted in [ 140 Nd]Nd-Macropa with a molar activity of 74.0 MBq/µmol (2.0 mCi/µmol) and [ 140 Nd]Nd-DOTA with a molar activity of 70.3 MBq/µmol (1.9 mCi/µmol). An imaging study with a phantom indicated the PET spatial resolution of 140 Nd/ 140 Pr was distinguishable down to 2.4 mm. This study sets the stage for the 140 Nd/ 140 Pr in vivo PET generator to be explored in radiopharmaceutical applications.

F-block↗

Production and performance of a 172 Hf/ 172 Lu generator

A 172 Hf/ 172 Lu radionuclide generator system to produce 172 Lu for laboratory scale applications in lutetium-based radiochemistry development was established and evaluated. The parent 172 Hf radionuclide was produced through 35.2 MeV proton irradiation of natural lutetium metal foil at the Brookhaven Linac Isotope Producer. Four resins were investigated for 172 Hf separation from bulk Lu target material: LN resin, ZR resin, in-house synthesized hydroxamate, and methyl-substituted hydroxamate resins, all with comparable performance. Separated 172 Hf was consolidated and used to create a ZR resin-based 4.9(3) MBq 172 Hf/ 172 Lu generator which was eluted 49 times over two years with no observed breakthrough of 172 Hf, and an average elution efficiency of 98(1)%. The eluted 172 Lu was used to radiolabel the macrocyclic chelator DOTA with an apparent molar activity of 8(2)x10 2 kBq/nmol.

172Hf/172Lu radionuclide generator↗

Scenario Generation for Built Environment Decision Support under Uncertainty: Case Studies of Airflow Modeling and Climate-Resilient Infrastructure System Design

When confronted with unforeseen challenges, practicing informed decision making is crucial for enhancing resilience in the built environment. While scan-to-building information modeling (BIM) is a well-established approach for creating detailed digital representations of physical assets, its application in assessing and improving infrastructure resilience remains underexplored. This study addresses this gap by proposing a novel application of scan-to-BIM, namely, scan-to-BIM-to-digital twin (S-BIM-DT) workflow. By integrating reality capture and digital twin technologies, this workflow creates continuously updated and accurate digital representations of physical assets, enabling the generation of various scenarios. Unlike traditional methods, the S BIM-DT workflow facilitates continuous model refinement, supporting informed resilience strategies. By combining these technologies into a cohesive process, the workflow facilitates decision making under uncertainty, enabling stakeholders to evaluate and respond to various scenarios effectively. We demonstrate the implementation of the S-BIM-DT workflow through two use cases that highlight its capability to enhance resilience at different scales. The first use case involves the Combined Transportation, Emergency, and Communications Center (CTECC) in Austin, Texas. BIM-enriched computational fluid dynamics (CFD) modeling simulates airflow and develops alternative scenarios for optimizing the heating, ventilation, and air conditioning (HVAC) systems. This approach enhances resilience against airborne health threats in a postCOVID context. The second use case focuses on designated areas within Beaumont, Texas, as part of the Southeast Texas Urban Integrated Field Laboratory (SETx-UIFL) research. By developing inundation maps to assess extreme weather events, this modeling aids in preparedness efforts and informs the development of climate-resilient infrastructure in vulnerable neighborhoods. Results indicate that the S-BIM-DT workflow effectively generates scenarios that enhance resilience in the built environment by facilitating informed decision making. Furthermore, this study serves as a bridge between advanced scan-to-BIM methodologies and the practical strategies needed to improve built infrastructure resilience.

Built environment↗