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231 records · Page 10

Internet of Things Data Characterization Process: Pattern of Life Behavioral Data Study

The HoneyBee™ TARDIS LDRD team completed a data scoping study that identified the initial processes and procedures to baseline the normal and expected behaviors during operability and interoperability of Internet of Things (IoT) device networks. This research is the initial step in developing a process (or methodology) to inform a much broader information framework incorporating machine learning to determine device pattern-of-life which enables the detection of abnormal IoT behaviors on an individual device, as well as in the context of a larger network.

97 MATHEMATICS AND COMPUTING

List of Commercial and Advanced Developmental Niobium-Based Alloys of the Space Age

This report compiles a list of commercial and developmental niobium-based alloys developed during the Space Age (late 1950s through mid-1970s) for extreme-temperature applications, including rocket engine thrust chambers, hypersonic re-entry thermal protection systems, and space fission reactor loops. Niobium (Nb) was widely pursued because it provided the lowest density (~8.6 g/cc) among the primary refractory metals, a high melting temperature (~2470°C), exceptional low-temperature ductility, good formability, and compatibility with liquid alkali metals. An evaluation of physical metallurgy mechanisms, focusing on solid-solution strengthening via heavy refractory solutes (W, Mo, Ta), dual-purpose reactive solutes (Hf, Zr, Ti), and dispersion strengthening using carbides, nitrides, and oxides is presented. Additionally, the report compares Western and Soviet Union metallurgical approaches, explaining how supply chain factors and manufacturing infrastructure influenced element selection, interstitial chemistry, and alloy identification/naming conventions. Cataloging these historical alloy chemical compositions serves as a foundational reference for modern alloy additive manufacturing, thermodynamic CALPHAD modeling, and machine-learning discovery pipelines for next-generation extreme-environment niobium-based alloys.

Physical Metallurgy

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.

Science & Technology - Other Topics

Microscopy modality transfer of steel microstructures: Inferring scanning electron micrographs from optical microscopy using generative AI

Scanning electron microscopy (SEM) is resource intensive, which limits its throughput in some applications. As an alternative, we propose applying computer vision and machine learning to generate high-quality synthetic SEM micrographs from micrographs obtained using light optical microscopy (LOM). Working with a correlated LOM/SEM dataset of dual-phase steel images, we test generative models of various architectures, including encoder-decoder networks, generative adversarial networks (GANs), and diffusion-based models. We find that the diffusion models significantly outperform other methods on both qualitative and quantitative assessments, while preserving key metallurgical meaning. This work establishes diffusion as the state-of-the-art for microscopy modality transfer and demonstrates the potential of AI-powered microscopy to enhance LOM with micron scale structural recreation.

Computer vision

Commutative Algebra Modeling in Materials Science – A Case Study on Metal–Organic Frameworks (MOFs)

Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract algebra that has been rarely applied in data and material sciences. We introduce the first ever commutative algebra modeling and prediction in materials science. Specifically, category-specific commutative algebra (CSCA) is proposed as a new framework for MOF representation and learning. It integrates element-based categorization with multiscale algebraic invariants to encode both local coordination motifs and global network organization of MOFs. These algebraically consistent, chemically aware representations enable compact, interpretable, and data efficient modeling of MOF properties such as Henry’s constants and uptake capacities for common gases. Compared to traditional geometric and graph-based approaches, CSCA achieves comparable or superior predictive accuracy while substantially improving interpretability and stability across data sets. By aligning commutative algebra with the chemical hierarchy, the CSCA establishes a rigorous and generalizable paradigm for understanding structure and property relationships in porous materials and provides a nonlinear algebra-based framework for data-driven material discovery.

Khaemba, Caleb S.

System Identification for Integrated Aircraft Development and Flight Testing [l'Identification Des Systemes Pour le Developpement Integre des Aeronefs et les Essais en Vol]

Over the last decades flight vehicles such as aircraft and helicopters entering service and requiring increased operational effectiveness have with few exceptions experienced prolonged flight test development to achieve full certification. In many cases the original requirements had later to be reduced to enable release to service. The impact on the customer, and manufacturer has been considerable leading to increased costs and or reduced operational capabilities. These costly experiences are largely a result of the flight vehicle not behaving as modelled and designed. The evaluation of flight test data can be used as a tool for validating windtunnel results and mathematical models describing the flight dynamical behaviour. In this sense the uncertainty of important aerodynamic stability and control parameters can be reduced and the confidence of aircraft mathematical models improved. An additional important factor comes from the implementation of active control systems offering the promise of significantly increased flight vehicle performance and operational capability. This approach extends the traditional trade-offs between aerodynamics, structures and propulsion systems to include full- time, full-authority fly-by-wire/light systems. It is imperative that the aerodynamic stability and control parameters of such integrated flight and propulsion control systems have to turn out inflight as predicted, since inherent stability margins will be lower and the flight control system must correct these deficiencies to provide flight critical redundancy and safety. With the methodology of system identification from flight tests it is possible to sense the control inputs and the flight vehicle reactions Such as accelerations, rates and attitudes. The mathematical model, e.g. the model structure and parameters, has to be determined from the relationship of the measured control inputs and the system's responses. The aim of this symposium was to review the present state of the art of flight vehicle system and parameter identification techniques, and to provide a critical appraisal of current methods developed and applied to flight test data in a number of NATO nations. Particular emphasis was placed on practical aspects and lessons learned in order to generate information useful to the flight test community in industry and government agencies. The technical papers share invaluable experience and emphasize the advances of flight vehicle system identification over the last years to the point where confidence and robustness level is now reasonably high. The symposium covered overviews of identification methodologies, flight test techniques, recent aircraft and helicopter application programs, and a session of short papers covering up-to-the-minute flight test results. A final discussion included prepared comments from experts and concluded with key issues learned in the application of system identification and future research needs. The essential benefits to NATO nations can be condensed as follows: More accurate mathematical models for high bandwidth flight control systems, Improved assessment and evaluation of flying qualities, High fidelity mathematical models for flight vehicle development and mission training simulators, and generally, Reduced flight test time and costs.

Advisory Group for Aerospace Research and Developm

Computing the Critical Temperature of the Affine-Transformed $D=3$ Ising Model Using Masked Autoregressive Flow

The simple Ising model provides a rich environment to build and study lattice field theories. As part of an ongoing project to construct a conformal field theory (CFT) on an arbitrarily curved manifold, in this work we develop methods to measure the critical temperature $β_c$ of the affine-transformed Ising model on the face-centered cubic (FCC) lattice. The main challenge in this endeavor is finding a computationally efficient and accurate method of interpolating and extrapolating Monte Carlo observables with respect to coupling coefficients and temperature. Herein, we compare two such methods. A traditional statistical approach uses the multiple histogram (MH) method, while a newer machine learning approach uses a masked autoregressive flow (MAF) to estimate the underlying probability density function of a set of observables. While the MH method is specifically designed to interpolate and extrapolate Monte Carlo observables, we find that MAF is a viable alternative for measuring $β_c$ with a computational cost that scales more favorably. Furthermore, we comment on additional advantages of MAF relevant to our work, such as extrapolating in system volume.

Svenson, Kai [Texas U.]

Structure–Property Linkage in Alloys Using Graph Neural Network and Explainable Artificial Intelligence

Deep learning tools have recently shown significant potential for accelerating the prediction of microstructure–property linkage in materials. While deep neural networks like convolution neural networks (CNNs) can extract physics information from 3D microstructure images, they often require a large network architecture and substantial training time. In this research, we trained a graph neural network (GNN) using phase field generated microstructures of Ni-Al alloys to predict the evolution of mechanical properties. We found that a single GNN is capable of accurately predicting the strengthening of Ni-Al alloys with microstructures of varying sizes and dimensions, which cannot otherwise be done with a CNN. Additionally, GNN requires significantly less GPU utilization than CNN and offers more interpretable explanation of predictions using saliency analysis as features are manually defined in the graph. We also utilize explainable artificial intelligence tool Bayesian Inference to determine the coefficients in the power law equation that governs coarsening of precipitates. Overall, our work demonstrates the ability of the GNN to accurately and efficiently extract relevant information from material microstructures without having restrictions on microstructure size or dimension and offers an interpretable explanation.

Chemistry

AIVT: Inference of turbulent thermal convection from measured 3D velocity data by physics-informed Kolmogorov-Arnold networks

We propose the artificial intelligence velocimetry-thermometry (AIVT) method to reconstruct a continuous and differentiable representation of the temperature and velocity in turbulent convection from measured three-dimensional (3D) velocity data. AIVT is based on physics-informed Kolmogorov-Arnold networks and trained by optimizing a loss function that minimizes residuals of the velocity data, boundary conditions, and governing equations. We apply AIVT to a set of simultaneously measured 3D temperature and velocity data of Rayleigh-Bénard convection, obtained by combining particle image thermometry and Lagrangian particle tracking. This enables us to directly compare machine learning results to true volumetric, simultaneous temperature and velocity measurements. We demonstrate that AIVT can reconstruct and infer continuous, instantaneous velocity and temperature fields and their gradients from sparse experimental data at a high resolution, providing an additional approach for understanding thermal turbulence.

Science & Technology - Other Topics

Robust Spectral Anomaly Detection in EELS Spectral Images via 3D Convolutional Variational Autoencoders

Abstract A 3D Convolutional Variational Autoencoder (3D‐CVAE) is introduced for automated anomaly detection in electron energy‐loss spectroscopy spectrum imaging (EELS‐SI) data. This approach leverages the full 3D structure of EELS‐SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing cross‐entropy loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect‐free material. In exploring methods for anomaly detection, both the 3D‐CVAE approach and principal component analysis (PCA) are evaluated, testing their performance using FeL‐edge ΔEpeak shifts designed to simulate material defects. These results show that 3D‐CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between bulk and anomalous spectra, enabling reliable classification. Further analysis verifies that lower‐dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise‐dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS‐SI data, particularly valuable for analyzing complex material systems.

Chemistry

Development of the Orion Life-Support Integration Facility (OLIF)

Testing the life support hardware of a vehicle that is going to take humans beyond low-Earth orbit (LEO) in conditions similar to space is crucial. The Orion Life-Support Integration Facility (OLIF) at NASA Johnson Space Center (JSC) was designed and built to test the Orion vehicle’s hardware and software as integrated systems to provide a complete Environmental Control and Life Support System (ECLSS) system-level qualification. The existing 11 Foot human rated vacuum chamber has been adapted to accommodate and integrate various qualification and flight like components of the Orion vehicle’s Air Revitalization System (ARS), Pressure Control System (PCS), Active Thermal Control System (ATCS) and the Orion Crew Survival System Suits (OCSS). The ultimate goal was to create an analog testbed that could safely support up to four test subjects in open “shirt-sleeve” or closed suit loop configurations and simulate Orion Cabin conditions. This integrated hardware/software ARS and PCS will help identify any technical issues that should be addressed prior to the Artemis-2 mission. This paper will discuss the history of Orion ECLSS hardware development testing in the 11 Foot Chamber, the challenge of integrating flight hardware and software control systems, and the capabilities that make it a unique, world class facility for NASA. It will provide an overview of past and future testing, and the lessons learned along the way.

Peter A Masi

Project Development of an Electrochemical Denitration and Caustic Generation System for HLW Pretreatment at Hanford - 26350

An engineering-scale electrochemical processing skid is proposed to perform the denitration of Hanford tank waste, which would help to mitigate a key process concern with the direct feed processing of the Hanford Tank Waste Treatment and Immobilization Plant (WTP). The reduction of nitrates and organic compounds in the waste feed will directly reduce hazardous NOx and ammonia gases generated during the vitrification process, which in turn will aid in addressing potential regulatory and safety challenges associated with processing large volumes of tank waste. This paper highlights the past legacy work, project layout, accomplishments from Phase 1 and research and development envisioned for Phase 2. An innovative electrochemical denitration and caustic generation (EDCGe) process was demonstrated for the pretreatment of tank waste at the Savannah River Site (SRS) in the early 2000s. The denitration electrolyzer, off-gas abatement system, and caustic generator electrolyzer are being developed with the intent that the denitration electrolyzer will convert nitrate and nitrite anions to nitrogen gas while also yielding other gaseous byproducts, which may include N2O, NH3, VOCs, and H2. The gaseous byproducts will be managed via a tandem off-gas catalyst-bed treatment system. The caustic generation electrolyzer will recycle NaOH from the feed to produce a clean caustic stream for use within the batching tanks at Hanford, aiding in the preparation of waste for WTP. The reduction in hazardous emissions and improved waste treatment processes provides a robust solution for nuclear waste management, contributing to environmental safety and regulatory compliance. The EDCGe technology is being adapted, modified, and updated for the preparation of the Direct Feed-High Level Waste (DF-HLW) flowsheet at Hanford. Phase 1 demonstrated a bench-scale proof-of-concept for reactions involving the denitration electrolyzer and gas phase abatement of ammonia. The electrochemical technology is drawing on the scientific outcomes that were reported in the legacy work. The results from Phase 1 demonstrated the viability of the EDCGe system in reducing the nitrogen species of simple non-radioactive waste simulants. Commercially available alloys used as electrode materials and membranes are being studied for the denitration and caustic generation electrolyzers. The continuation of this project holds promise for broader applications, such as energy-efficient ammonia production, and contributes significant advancements in nuclear waste management. Additional material discovery has been investigated into ceramic Na super ion conductive (NaSICON) materials and off-gas abatement catalyst discovery. NaSICON is of interest for selective transport of Na within the electrolyzers to make a clean caustic stream. Future integration and optimization efforts, informed by Phase 1 results and ongoing research, will continue to drive advancements in nuclear waste management technology. The technology developed for the EDCGe treatment of tank waste will also have broader potential to inform other fields, such as energy-efficient ammonia production, as well as ammonia abatement catalysis through the lessons learned in electrochemical nitrate reduction. The applications and benefits of this research extend beyond Hanford and the Savannah River Site, supported by a collaborative team of scientists and engineers from national labs, academia, and industry, ensuring a comprehensive approach to solving complex waste treatment challenges. The team is leveraging advanced electrochemical technologies, machine learning, novel catalysts tailored for gaseous nitrogen species, and cutting-edge reactor systems to enhance the process efficiency and effectiveness of the denitration process.

Rodene, Dylan [Savannah River National Laboratory

Polarized target nuclear magnetic resonance measurements with deep neural networks

Continuous-wave Nuclear Magnetic Resonance (CW-NMR) operated in constant-current mode has served as a foundational technique for polarization measurement in solid-state dynamically polarized targets within nuclear and high-energy physics experiments for several decades, and it remains an essential tool. Conventional Q-meter-based phase-sensitive detection is critical for precise real-time determination of target polarization during scattering runs. However, the accuracy and reliability of these measurements are frequently compromised by elevated noise levels, baseline drift, and systematic uncertainties arising from signal isolation and fitting, ultimately degrading the overall experimental figure of merit. In this work, we report the first successful application of neural network architectures to continuous-wave NMR polarization metrology. By leveraging advanced machine learning techniques for signal extraction and denoising, we achieve a substantial reduction of fitting uncertainties under a variety of realistic simulated and experimental conditions. These improvements translate directly into more robust real-time (online) polarization monitoring and higher precision in subsequent offline analysis. By reducing analysis-induced uncertainty, the resulting methodology can improve the effective figure of merit for scattering experiments employing dynamically polarized targets and provides a new toolset for NMR-based polarimetry in high-energy and nuclear physics.

Metrology

Hidden in Plain Sight: A New Main Belt Population of Aqueously Altered and Thermally Metamorphosed Asteroids

C-complex low albedo asteroids are understood to be related to aqueously altered carbonaceous chondrite meteorites. However, in recent years, a new subgroup of aqueously altered meteorites that have experienced significant heating after their initial interactions with water has been extensively studied. It remains unclear where the aqueously altered and heated parent bodies are located in the asteroid belt. To address this question, we reanalyzed the original dataset that defined the Bus-DeMeo spectral taxonomy of asteroids (DeMeo et al., 2009) using a machine learning approach trained with near-infrared archival meteorite spectra. Results show that ~50% of the C-complex asteroids first identified in the Bus-DeMeo asteroid spectral taxonomy are aqueously altered and heated. Though Ryugu has been shown to also have experienced both of these processes, this is the first evidence of a population of aqueously altered and thermally metamorphosed asteroids in the Main Asteroid Belt. Based on the expected velocity and frequency of impacts in the main belt population, we conclude that impacts are the most likely heat source driving thermal metamorphism we identify. Moreover, these aqueously altered and thermally metamorphosed asteroids may represent a primordial population of low-albedo material that formed in situ in the inner solar system. If these asteroids formed in place, rather than being brought in from the outer solar system during giant planet migration, they would have experienced more frequent and higher velocity impacts, resulting in their distinct mineralogy.

Main Belt asteroids

A Data-Driven Method for Modeling Creep-Fatigue Stress- Strain Behavior Using Neural ODEs

In this paper, we introduce a data-driven machine learning approach for modeling one-dimensional stress–strain behavior under cyclic loading, utilizing experimental data from the nickel-based Alloy 617. The study employs uniaxial creep–fatigue test data acquired under various loading histories and compares two distinct neural network-based ODE models. The first model, known as the black-box model, comprehensively describes the strain–stress relationship using a Neural ODE equation. To interpret this black-box model, we apply the Sparse Identification of Nonlinear Dynamical Systems (SINDy) technique, transforming the black-box model into an equation-based model using symbolic regression. The second model, the Neural flow rule model, incorporates Hooke’s Law for the linear elastic component, with the nonlinear part characterized by a Neural ODE. Both models are trained with experimental data to accurately reflect the observed stress–strain behavior. We conduct a detailed comparison with the standard Chaboche model, which includes three back stresses. Our results demonstrate that the neural network-based ODE models precisely capture the experimental creep–fatigue mechanical behavior, exceeding the standard Chaboche model’s accuracy. Furthermore, an interpretable model derived from the black-box neural ODE model through symbolic regression achieves accuracy comparable to the Chaboche model, enhancing its interpretability. The results highlight the potential of neural network-based ODE models to depict complex creep–fatigue behavior, eliminating the necessity for experts to define a specific, material-focused model form.

creep-fatigue

Challenges and Opportunities for HVAC + Phase Change Material Thermal Energy Storage in Buildings

Phase-change material (PCM) thermal-energy storage (TES) integrated with HVAC and domestic hot water (DHW) can shift a large share of building thermal loads. By flattening and shifting loads, PCM TES reduces peak electricity use, eases stress on local and grid infrastructure, and lowers costs. It can also defer costly upgrades to service panels, distribution, and transmission. Higher energy density relative to chilled or hot water storage makes PCM TES practical for small, space limited, and retrofit projects, while packaged HVAC-integrated systems expand cost-effective load shifting to commercial buildings that previously lacked options. Despite this promise, deployment faces barriers. This paper presents challenges, opportunities, and lessons learned from lab and field integrations of PCM TES with packaged HVAC systems. Key challenges include misalignment between default heat pump controls tuned for direct-to-load operation and TES charge/discharge objectives, PCM properties that diverge from manufacturer claims and evolve with cycling, and high integration and deployment costs with off-the-shelf products. These studies underscore the need for factory built, integrated systems that arrive as prepackaged modules with proven controls, reducing design and installation effort and delivering predictable performance across projects. The paper outlines steps to enable viable and scalable PCM TES HVAC and DHW systems, including 1) validated methods that can be used to characterize PCM properties and TES system performance, 2) supervisory controls that optimize charge/discharge scheduling, and 3) factory integrated packaging that eliminates bespoke field engineering.

Dutton, Spencer

On-Orbit Calibration Assessment of NOAA-21 VIIRS Thermal Emissive Bands and Implications for JPSS-4 VIIRS

The Visible Infrared Imaging Radiometer Suite (VIIRS) instrument onboard the NOAA-21 (N21) satellite has been successfully operating for over three years collecting valuable scientific measurements. A large suite of weather forecasting models and scientific research applications are supported with the VIIRS measurements from N21 combined with those acquired from the VIIRS instrument onboard the S-NPP and NOAA-20 spacecraft. Among the 22 VIIRS spectral bands, there are seven thermal emissive bands (TEB) covering the 3.7 to 12.2 µm spectral range at two different spatial resolutions. The VIIRS TEB detectors are calibrated onboard using a blackbody at a controlled temperature and a space view for background signal measurement. In this paper, we discuss the on-orbit performance of the N21 VIIRS TEB using various parameters such as the detector gain, noise, and offset. This on-orbit assessment provides critical insights into instrument behavior and calibration performance that will inform pre-launch testing and post-launch validation strategies for the upcoming JPSS-4 VIIRS mission scheduled for launch in 2027. The methodologies and lessons learned from characterizing the N21 TEB performance will enable more efficient and comprehensive radiometric assessment of the next VIIRS instrument. Specific focus is placed on identifying performance trends and anomaly signatures observed during the N21 commissioning phase that can enhance the JPSS4 instrument checkout procedures and accelerate the transition to routine on-orbit operations. The established performance baselines and uncertainty estimates will serve as an acceptance criterion for the JPSS-4 commissioning activities, ensuring mission readiness and data continuity for operational users.

Amit Angal

Predicting Team Functioning in Long Term Space Missions Using Acoustic and Linguistic Measures

Maintaining optimal team functioning is critical for long-duration space exploration missions, yet traditional monitoring methods, such as self-reports and wearable sensors, often impose operational burdens or suffer from bias. This paper investigates a non-intrusive speech-based artificial intelligence (AI) framework to predict degradations in team functioning using data from the Human Exploration Research Analog (HERA) of the U.S. National Aeronautics and Space Administration (NASA). Using acoustic features, linguistic descriptors, and semantic embeddings, we evaluate static non-linear and temporal machine learning models to predict both objective (task accuracy) and subjective (self-reported efficacy and cohesion) team functioning outcomes. Results indicate that temporal models outperform static approaches, with prediction of objective task accuracy in Team Interaction Battery (TIB) improving from near chance to 71%. Self-reported outcomes, including team efficacy and cohesion, are predicted more reliably than task performance, achieving balanced accuracies of up to 85.56% and 78.12%, respectively, and are found to be most strongly associated with acoustic features. In a second interdependent task, the MMSEV–EVA, accuracies of up to 78% are achieved using temporal models with acoustic features. Furthermore, incorporating just 1–2 days of team-specific historical data systematically improved performance, and acoustic markers from informal pre-task interactions provided modest predictive gains. Finally, while automated preprocessing yielded viable accuracy, humancorrected data provided moderate performance gains, though transcription error rates did not significantly correlate with model performance. These findings highlight the potential of speech as a passive, high-fidelity monitoring tool for autonomous habitats.

Temporal modeling