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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 361 records · Page 20

Statistical data analysis of x-ray spectroscopy data enabled by neural network accelerated Bayesian inference

Bayesian inference applied to x-ray spectroscopy data analysis enables uncertainty quantification necessary to rigorously test theoretical models. However, when comparing to data, detailed atomic physics and radiation transfer calculations of x-ray emission from non-uniform plasma conditions are typically too slow to be performed in line with statistical sampling methods, such as Markov Chain Monte Carlo sampling. Furthermore, differences in transition energies and x-ray opacities often make direct comparisons between simulated and measured spectra unreliable. Here, we present a spectral decomposition method that allows for corrections to line positions and bound–bound opacities to best fit experimental data, with the goal of providing quantitative feedback to improve the underlying theoretical models and guide future experiments. In this work, we use a neural network (NN) surrogate model to replace spectral calculations of isobaric hot-spots created in Kr-doped implosions at the National Ignition Facility. The NN was trained on calculations of x-ray spectra using an isobaric hot-spot model post-processed with Cretin, a multi-species atomic kinetics and radiation code. The speedup provided by the NN model to generate x-ray emission spectra enables statistical analysis of parameterized models with sufficient detail to accurately represent the physical system and extract the plasma parameters of interest.

47 OTHER INSTRUMENTATION↗

Quantifying Dynamic Signal Spread in Real-Time High-Energy X-ray Diffraction

Abstract Measured intensity in high-energy monochromatic X-ray diffraction (HEXD) experiments provides information regarding the microstructure of the crystalline material under study. The location of intensity on an areal detector is determined by the lattice spacing and orientation of crystals so that changes in the heterogeneity of these quantities are reflected in the spreading of diffraction peaks over time. High temporal resolution of such dynamics can now be experimentally observed using technologies such as the mixed-mode pixel array detector (MM-PAD) which facilitates in situ dynamic HEXD experiments to study plasticity and its underlying mechanisms. In this paper, we define and demonstrate a feature computed directly from such diffraction time series data quantifying signal spread in a manner that is correlated with plastic deformation of the sample. A distinguishing characteristic of the analysis is the capability to describe the evolution from the distinct diffraction peaks of an undeformed alloy sample through to the non-uniform Debye–Scherrer rings developed upon significant plastic deformation. We build on our previous work modeling data using an overcomplete dictionary by treating temporal measurements jointly to improve signal spread recovery. We demonstrate our approach in simulations and on experimental HEXD measurements captured using the MM-PAD. Our method for characterizing the temporal evolution of signal spread is shown to provide an informative means of data analysis that adds to the capabilities of existing methods. Our work draws on ideas from convolutional sparse coding and requires solving a coupled convex optimization problem based on the alternating direction method of multipliers.

Engineering↗

A Generalizable Evaluated Approach, Applying Advanced Geospatial Statistical Methods, to Identify High Lead Exposure Locations at Census Tract Scale: Michigan Case Study

BACKGROUND: Despite great progress in reducing environmental lead (Pb) levels, many children in the United States are still being exposed. OBJECTIVE: Our aim was to develop a generalizable approach for systematically identifying, verifying, and analyzing locations with high prevalence of children’s elevated blood Pb levels (EBLLs) and to assess available Pb models/indices as surrogates, using a Michigan case study. METHODS: We obtained ~1:9 million BLL test results of children <6 years of age in Michigan from 2006–2016; we then evaluated them for data representativeness by comparing two percentage EBLL (%EBLL) rates (number of children tested with EBLL divided by both number of children tested and total population). We analyzed %EBLLs across census tracts over three time periods and between two EBLL reference values (≥5 vs. ≥10 μg/dL) to evaluate consistency. Locations with high %EBLLs were identified by a top 20 percentile method and a Getis-Ord Gi* geospatial cluster “hotspot” analysis. For the locations identified, we analyzed convergences with three available Pb exposure models/indices based on old housing and sociodemographics. RESULTS: Analyses of 2014–2016 %EBLL data identified 11 Michigan locations via cluster analysis and 80 additional locations via the top 20 percentile method and their associated census tracts. Data representativeness and consistency were supported by a 0.93 correlation coefficient between the two EBLL rates over 11 y, and a Kappa score of ~0:8 of %EBLL hotspots across the time periods (2014–2016) and reference values. Many EBLL hotspot locations converge with current Pb exposure models/indices; others diverge, suggesting additional Pb sources for targeted interventions. DISCUSSION: This analysis confirmed known Pb hotspot locations and revealed new ones at a finer geographic resolution than previously available, using advanced geospatial statistical methods and mapping/visualization. It also assessed the utility of surrogates in the absence of blood Pb data. This approach could be applied to other states to inform Pb mitigation and prevention efforts. https://doi.org/10.1289/EHP9705

54 ENVIRONMENTAL SCIENCES↗

Confidentiality-preserving machine learning algorithms for soft-failure detection in optical communication networks

Automated fault management is at the forefront of next-generation optical communication networks. The increase in complexity of modern networks has triggered the need for programmable and software-driven architectures to support the operation of agile and self-managed systems. In these scenarios, the European Telecommunications Standards Institute zero-touch network and service management approach is imperative. The need for machine learning algorithms to process the large volume of telemetry data brings safety concerns as distributed cloud-computing solutions become the preferred approach for deploying reliable communication network automation. This paper’s contribution is twofold. First, we propose a simple yet effective method to guarantee the confidentiality of the telemetry data based on feature scrambling. The method allows the operation of third-party computational services without direct access to the full content of the collected data. Additionally, the effectiveness of four unsupervised machine learning algorithms for soft-failure detection is evaluated when applied to the scrambled telemetry data. The methods are based on factor analysis, principal component analysis, nonlinear principal component analysis, and singular value decomposition. Most dimensionality reduction algorithms have the common property that they can maintain similar levels of fault classification performance while hiding the data structure from unauthorized access. Evaluations of the proposed algorithms demonstrate this capability.

97 MATHEMATICS AND COMPUTING↗

SERS-based ssDNA composition analysis with inhomogeneous peak broadening and reservoir computing

Surface-enhanced Raman spectroscopy employed in conjunction with post-processing machine learning methods is a promising technique for effective data analysis, allowing one to enhance the molecular and chemical composition analysis of information rich DNA molecules. In this work, we report on a room temperature inhomogeneous broadening as a function of the increased adenine concentration and employ this feature to develop one-dimensional and two dimensional chemical composition classification models of 200 long single stranded DNA sequences. Afterwards, we develop a reservoir computing chemical composition classification scheme of the same molecules and demonstrate enhanced performance that does not rely on manual feature identification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Data-driven Detection and Early Prediction of Thermoacoustic Instability in a Multi-nozzle Combustor

Thermoacoustic instability (TAI) is a critical issue in modern lean-burn gas-turbine combustors, which is induced by a strong coupling between the resonant combustor acoustics and fluctuations in the heat release rate. This instability may lead to high-amplitude pressure waves that generate undesirable noise levels as well as fatigue stresses in mechanical structures of the combustor. The intense pressure fluctuations due to TAI may also cause large flow perturbations and possibly flow reversal that may lead to flame oscillations, flame liftoff, and even flame blow-out. Hence, there is a strong need for exercising control actions in a timely fashion to mitigate the TAI phenomena. Anomaly detection is an essential prerequisite to the design of a good controller and such a detector must be able to reliably predict a forthcoming TAI. To detect and predict the onset of a TAI from an ensemble of pressure time series, this paper investigates three data-driven methods: Fast Fourier transform (FFT), symbolic time series analysis (STSA), and hidden Markov modeling (HMM). The main focus of the paper is to make a comparative evaluation of these three anomaly detection methods for classification of the current regime of operation into stable and unstable categories as well as for real-time identification of precursors to impending instabilities with short-length time series of measured variables (e.g., pressure oscillations). Finally, the results, generated on experimental data from a multi-nozzle combustor apparatus, have been compared to evaluate the performance of FFT, STSA, and HMM methods for TAI analysis.

42 ENGINEERING↗

Inverting infrasound data for the seismoacoustic source time functions and surface spall at the Source Physics Experiments Phase II: Dry Alluvium Geology

This report presents the infrasound data recorded as part of the Source Physics Experiment - Phase 2, Dry Alluvium Geology. This experiment, also known colloquially as DAG, consisted of four underground chemical explosions at the Nevada National Security Site. We focus our analysis on only the fourth explosion (DAG-4) as we determined that this was the only event that produced clear source-generated infrasound energy as recorded by the DAG sensors. We analyze the data using two inversion methods. The first method is designed to estimate the point-source seismoacoustic source time functions, and the second inversion method is designed to estimate the first-order characteristics (e.g. horizontal dimensions and maximum amplitude) of the actual spall surface. For both analysis methods, we are able to fit the data reasonably well, with various assumptions of the source model. The estimated seismoacoustic source appears to be a combination of a buried, isotropic explosion with a maximum amplitude of ~2 x 10 9 Nm and a vertically oriented force, applied to the Earth's surface with a maximum amplitude of 4 x 10 7 N. We use the vertically oriented force to simulate surface spall. The estimated spall surface has an approximate radius of ~40 m with a maximum acceleration magnitude in the range of 0.8 to 1.5 m/s/s. These estimates are approximately similar to the measured surface acceleration at the site.

58 GEOSCIENCES↗

SEAFORML (Smart Exploration and Analysis For Optimal and Robust Machine Learning)

The poster discusses data analysis of the WAVgraph database and applied machine learning methods for it. The database is a long-term project that seeks to be a comprehensive repository of information on cyber threats and is updated regularly. It was previously unanalyzed and unexplored. The goal was to learn more about it and its contents in order to have a better understanding and enable better use. The data analysis and discovery enabled further exploration through natural language processing, similarity, and clustering methods. The poster shows some of the insights from the analysis and explains the methods used for the machine learning applications.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Natural Gas LCA

This presentation was provided via a pre-recorded presentation at the 2025 Coordinating Research Council Life Cycle Analysis of Transportation Workshop at Argonne National Laboratory on October 9, 2025. The presentation provides an overview of the methods and data sources used in the report, Life Cycle Analysis of Natural Gas Extraction and Power Generation: U.S. 2020 Emissions Profile and briefly discusses discrepancies between top-down and bottom-up inventory methods and how those might be overcome.

LCA↗

Parametrizing the detector response with neural networks

In high energy physics, characterizing the response of a detector to radiation is one of the most important and fundamental experimental tasks. In many cases, this task is accomplished by parameterizing summary statistics of the full detector response probability density. The parameterized detector response can then be used for calibration as well as for directly improving physics analysis sensitivity. This paper reports on how to parameterize summary statistics of the detector response using neural networks. Specifically, neural networks are powerful tools for incorporating multidimensional data and the loss function used during training determines which summary statistic is learned. One common summary statistic that has not been combined with deep learning (as far as the authors are aware) is the mode. A neural network-based approach to mode learning is proposed and empirically demonstrated in the context of high energy jet calibrations. Altogether, the neural network-based toolkit for detector response parameterization can enhance the utility of data collected at high energy physics experiments and beyond.

47 OTHER INSTRUMENTATION↗

Uncertainty Quantification of Calculated Temperatures for the AGR 5/6/7 Experiment

This report documents the quantification of uncertainty of the calculated temperature data for the Advanced Gas Reactor (AGR) 5/6/7 fuel irradiation experiment conducted in the Advanced Test Reactor at Idaho National Laboratory in support of the Advanced Reactor Technologies? research and development program. Recognizing uncertainties inherent in physics and thermal simulations of the AGR 5/6/7 capsules, the results of the numerical simulations are used in combination with statistical analysis methods to improve qualification of measured data. The calculated fuel temperatures for AGR tests are also used for validation of the fission product transport and fuel performance simulation models. These crucial roles of the calculated fuel temperatures in ensuring achievement of the AGR experimental program objectives require accurate determination of the model temperature uncertainties. This report covers temperature uncertainty results for each of the five AGR 5/6/7 capsules. To quantify the uncertainty of calculated temperatures determined using the ABAQUS finite element heat transfer code, this study identifies and analyzes model parameters of potential importance to the calculated temperatures of fuel compacts and thermocouples. The selection of input parameters for uncertainty quantification is based on the ranking of their influences upon temperature predictions. Thus, selected input parameters include those with high sensitivity and those with the largest uncertainty. Propagation of model parameter uncertainty and sensitivity is then used to quantify the overall uncertainty of calculated temperatures. Measurement uncertainty, analysis of modeling assumptions, and expert judgment are used as the basis to quantify the uncertainty range for selected input parameters. The input uncertainties are dynamic, accounting for the effect of unplanned events and changes in thermal properties of capsule components over extended exposure to high temperatures and fast neutron irradiation. The sensitivity analysis performed in this work went beyond the traditional local sensitivity. Using experimental design, analysis of pairwise interactions of model parameters was performed to establish sufficiency of the time dependent first order (linear) expansion terms in constructing the temperature response surface. To achieve completeness, uncertainty propagation made use of pairwise noise correlations of model parameters. Furthermore, using an interpolation scheme over the input parameter domain, the analysis obtains time dependent sensitivity over the test campaign duration. This allows computation of uncertainty for the calculated fuel temperatures and the calculated graphite temperatures at thermocouple locations during the entire irradiation period.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Optical Variability of ICRF3 Quasars in the Pan-STARRS 3Pi Survey with Functional Principal Component Analysis

We make use of individual (epoch) detection data from the Pan-STARRS “3π” survey for 2863 optical ICRF3 counterparts in the five wavelength bands g, r, i, z, and y, published as part of the Data Release 2. A dedicated method based on the Functional Principal Component Analysis is developed for these sparse and irregularly sampled data. With certain regularization and normalization constraints, it allows us to obtain uniform and compatible estimates of the variability amplitudes and average magnitudes between the passbands and objects. We find that the starting assumption of affinity of the light curves for a given object at different wavelengths is violated for several percent of the sample. The distributions of rms variability amplitudes are strongly skewed toward small values, peaking at ∼0.1 mag with tails stretching to 2 mag. Statistically, the lowest variability is found for the r band and the largest for the reddest y band. A small “brighter-redder” effect is present, with amplitudes in y greater than amplitudes in g in 57% of the sample. The variability versus redshift dependence shows a strong decline with z toward redshift 3, which we interpret as the time dilation of the dominant time frequencies. The colors of radio-loud ICRF3 quasars are correlated with redshift in a complicated, wavy pattern governed by the emergence of brightest emission lines within the five passbands.

79 ASTRONOMY AND ASTROPHYSICS↗

Deep learning for electron and scanning probe microscopy: From materials design to atomic fabrication

Machine learning and artificial intelligence (ML/AI) are rapidly becoming an indispensable part of physics research, with applications ranging from theory and materials prediction to high-throughput data analysis. In parallel, the recent successes in applying ML/AI methods for autonomous systems from robotics through self-driving cars to organic and inorganic synthesis are generating enthusiasm for the potential of these techniques to enable automated and autonomous experiment in imaging. Here, we discuss recent progress in application of machine learning methods in scanning transmission electron microscopy and scanning probe microscopy, from applications such as data compression and exploratory data analysis to physics learning to atomic fabrication.

36 MATERIALS SCIENCE↗

Use of machine learning for a helium line intensity ratio method in Magnum-PSI

Optical emission spectroscopy (OES) of helium (He) line intensities has been used to measure the electron density, ne, and temperature, Te, in various plasma devices. In this study, a neural network with five hidden layers is introduced to model the relation between the OES data and ne/Te from laser Thomson scattering in the linear plasma device Magnum-PSI and compared to multiple regression analysis. It is shown that the neural network reduces the residual errors of prediction values (ne and Te) less than half those of the multiple regression analysis. We checked two different data splitting methods for training and validation data, i.e., with and without considering the unit of discharge. A comparison of the splitting methods suggests that the residual error will decrease to ~10% even for a new discharge data when accumulating a sufficient data set.

Kajita, Shin↗

Total Dissolved Nitrogen and Ammonia Data for the East River Watershed, Colorado (2015-2025)

This data package contains mean values for total dissolved nitrogen (TDN) and ammonia concentrations for water samples taken from the East River Watershed in Colorado. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. TDN was analyzed using a Shimadzu Total Nitrogen Module (TNM-1) combined with the TOC-VCSH analyzer (Shimadzu Corporation, Japan). TNM-1 is a non-specific measurement of total nitrogen (TN). All nitrogen species in samples are combusted to nitrogen monoxide and nitrogen dioxide, then reacted with ozone to form an excited state of nitrogen dioxide. Upon returning to ground state, light energy is emitted. Then, TDN is measured using a chemiluminescence detector. Ammonia was determined using a Lachat's QuikChem 8500 Series 2 Flow Injection Analysis System (LACHAT Instruments, QuckChem 8500 series 2, Automated Ion Analyzer, Loveland, Colorado). When ammonia in water samples is heated (60 degrees C) with salicylate and hypochlorite in an alkaline phosphate buffer, an emerald green color is produced which is proportional to the ammonia concentration. The color is intensified by the addition of nitroprusside. Ethylenediaminetetraacetic acid (EDTA) is added to the buffer to prevent the interference of metal ions (Ca, Mg, and Fe etc.). Ammonia-N is then determined by LACHAT flow injection and a colorimetric assay at an absorbance wavelength 660 nm. (Reference: LACHAT Instruments: QuickChem Method 90-107-06-3-A, Determination of Ammonia by Flow Injection Analysis (High Throughput, Salicylate Method/DCIC) (Multi Matrix method). Written by Lynn Egan (Application group), February 08, 2011.) All files are labeled by location and variable, and data reported are the mean values upon replicate measurements. All samples were analyzed under a rigorous quality assurance and quality control (QA/QC) process as detailed in the methods. This data package contains (1) a zip file (tdn_ammonia_data_2015-2025.zip) containing a total of 299 files: 298 data files of ammonia and TDN data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v7_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v7_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; (4) PDF and docx files for the determination of Method Detection Limits (MDLs) for TDN data, which has been updated in 2026-08; and (5) PDF and docx files for the detemination of Method Detection Limits (MDLs) for Ammonia and the Interferences by LACHAT Flow Injection Analysis. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 105 locations containing TDN and Ammonia-N data. Update 2020-10-07: Updated the data files to remove times from the timestamps, so that only dates remain. The data values have not changed. Update 2021-04-11: Added Determination of Method Detection Limits (MDLs) for DIC, NPOC and TDN Analyses and Determination of Method Detection Limit for Ammonia and the Interferences by LACHAT Flow Injection Analysis documents, which can be accessed as PDFs or with Microsoft Word.Update on 6/10/2022: versioned updates to this dataset was made along with these changes: (1) updated total dissolved nitrogen and ammonia data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) restructure of units to comply with CSV reporting format requirements, (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2022-12-20: Updates were made to both the data files and reporting format specific files. Units were listed incorrectly, but have been fixed to reflect correct units (ug/L). File level metadata (flmd) and data dictionary (dd) files were updated to reflect the updated versions of these files. Available data was added up until 2022-06-01. Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-10-27. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Revised versions of the PDF and docx files for determination of MDLs for TDN were added to replace previous versions. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available TDN and Ammonia-N data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available TDN and Ammonia-N data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-10, of the PDF and docx files for determination of MDLs for TDN data were added to this dataset.

54 ENVIRONMENTAL SCIENCES↗

Use of Longitudinal Serum Analysis and Machine Learning to Develop a Classifier for Cancer Early Detection

Early detection of solid tumors through a simple screening process, such as the proteomic analysis of biofluids, has the potential to significantly alter the management and outcomes of cancers. The application of advanced targeted proteomics measurements and data analysis strategies to uniformly collected serum or plasma samples would enable longitudinal studies of cancer risk, progression, and response to therapy that have the potential to significantly reduce cancer burden in general. In this article, we describe a generalizable workflow combining robust, multiplexed targeted proteomics measurements applied to longitudinal samples from the Department of Defense Serum Repository with a Random Forest machine learning method for developing and initially evaluating the performance of candidate biomarker panels for early detection of cancers. The effectiveness of this approach was demonstrated in a cohort of 175 head and neck squamous cell carcinoma patients. The outlined protocols include methods for sample preparation, instrument analysis, and data analysis and interpretation using this workflow.

Longitudinal analysis, machine learning, cancer, e↗

Machine Learning-Assisted Recovery of Delicate Kinetic Information from Transient Reactor Experiments

Identifying active sites and their roles in chemical reaction steps remains a vital challenge in heterogeneous catalysis. Transient experiments offer a unique way to probe active sites and distinguish subtle kinetic features. Although physics-based analysis methods may be well-developed, they can be highly susceptible to experimental noise, and smoothing methods may erase or even distort important features; a smooth curve is not always the best curve. We demonstrate a new workflow for the direct interpretation of intrinsic kinetic information from exit flux curves measured in transient reactor experiments. This workflow contains three artificial neural networks (ANNs), including a noise reducer, a concentration predictor, and a rate predictor to analyze experimental data, followed by the virtual TAP (VTAP) physics-based reactor model and density functional theory (DFT) calculations of adsorption energies on specific sites. We use this workflow to analyze the data from experiments titrating Pt/Al 2 O 3 and Pt/SiO 2 catalysts with carbon monoxide (CO) in the temporal analysis of products (TAP) reactor. Our workflow separates the time-evolving chemical reaction and mass transfer information contained in the TAP pulse response. The existence of strong- and weak-binding sites on the Pt/Al 2 O 3 catalyst is observed in the catalyst titration experiment in the transient reactor. The structures of the strong- and weak-binding sites are then identified by using DFT calculations. We find that the Pt/SiO 2 catalyst has only strong-binding sites, which aligns with the inactive support effect of SiO 2 . We demonstrate how machine learning methods provide unique insights with high-resolution data analysis that cannot be achieved by using state-of-the-art physics-based methods.

Adsorption↗

Adjoint sensitivity analysis and data assimilation for verification of dry storage cask contents

Dry cask storage is a method for interim storage of spent fuel assemblies which contain fissile isotopes of uranium and plutonium. These can present a proliferation concern and consequently there is a need for non-destructive testing methods to verify a dry cask's contents for proliferation protection. We present an application of adjoint sensitivity analysis and data assimilation to a multigroup diffusion model of dry cask storage. Adjoint sensitivity analysis allows the efficient calculation of sensitivities for use in data assimilation to calibrate imprecisely known parameter values and data consistency tests to detect diversion scenarios. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗