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At least 1,207 records · Page 67

FY24 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

Algorithms for Machine Learning (ML) and data analysis for the 3013 Surveillance Program have been developed in an ongoing collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). The objective of the algorithms is to automate the identification of corrosion and crack formation in the Inner Container Closure Weld Region (ICCWR) of the canister system used to store Pu-bearing material. Data for corrosion and cracking is collected from large binary files generated by a Laser Confocal Microscope (LCM), the Wide Area 3D Measurement System (WAMS), or,in a recent proposal, by a Scanning Electron Microscope (SEM). The ML software uses the physical attributes in the data files (e.g., one or more of: height, color, and 16-bit grayscale values as functions of position in a plane projection) to detect signs of surface corrosion and cracking after being trained on similar data, with the features to be detected. Although the initial scope included screening for broader indicators of corrosion, e.g., pitting, identification of potential cracks was prioritized for the past several years at the request of program leadership. Labeled training data is essential to developing the ML algorithm, and enhancements to data labeling capability have been developed to address this essential precursor to application of ML routines. Efficient labeling is particularly important in view of the large volume of data required to train ML algorithms and the relative rarity of cracks in the ICCWR data set. The updated program will read binary data from either LCM, WAMS or SEM files, interrogate data attributes, facilitate user labeling of data for training ML algorithms, execute ML algorithms, output parameters from trained ML algorithms, report ML model accuracy with respect to labeled data, and generate graphical representations for various analyses. In FY24, hourglass neural networks (HNNs) that were initiated in FY22 were further developed and tested using available LCM data, and their performance was tested against that of the alternative U-Net Neural Network algorithm structure. HNNs along with previously developed Convolutional Neural Networks (CNNs) and Deep Neural Networks (DNNs) comprise a suite of ML tools for identification of cracks in the ICCWR

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Application of Principal Component Analysis to Electrochemical Reprocessing PM and NMAC

In this report, data from an electrorefiner (ER) for nuclear fuel reprocessing is evaluated for process monitoring (PM) conclusions. This data comes from tests performed at the Idaho National Laboratory in 2022. Multivariate approaches utilizing methods of Principal Component Analysis (PCA) is applied. This is based off established work in process monitoring for fault detection in industrial facilities. This report will discuss the background, methods, and results of the application and some of the conclusions and applications that can be drawn from them. PCA is applied to two different electrorefiner (ER) operations that occurred at Idaho National Laboratory between August and October 2022. The first operation occurred with little incident while the second had several noted faults in the equipment in operational logs. The data from the first run was used to train the data for “normal” operations and applied to both sets of data to determine when operations were in an “off-normal” condition and identify where the fault occurs through PCA. PCA was able to identify off-normal events and identify the cause for off-normal operations. These identified off-normal events matched with the events and their causes in the operational logs. However, small amounts of variance in the data led to false detection of “off-normal” events. Thus, careful selection of training data and a-posteriori conclusions based off operator assessments will both be required for application of PCA to PM applications. This work demonstrated that multivariate approaches and latent variables are applicable to pyroprocessing PM applications and can be further expanded in future work as quality variables such as salt concentration from sensors and sampling become available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Boundary-Aware Adversarial Learning Domain Adaption and Active Learning for Cross-Sensor Building Extraction

The use of convolutional neural networks (CNNs) for building extraction from remote sensing images has been widely studied and many public datasets have been made available for accelerating development of these CNN models. Yet adapting pretrained models at scale in real-world scenarios remains a challenging task. The main barrier is that certain new labels are still needed to compensate for domain shifting between the labeled data and new images that potentially cover new geographic locations or that are from a different sensor. In this article, we propose to add informatively labeled samples from a new image pool under the paradigm of active learning. To select the most useful samples based on model uncertainty, we first tackle the problem of uncalibrated uncertainty estimation due to distribution shifting by adapting feature extractors with boundary-based adversarial learning. Calibrated uncertainty is used as the query criterion in the active learning process, where the most uncertain samples are selected for annotation and included for model retraining. The proposed workflow was tested with three data pairs in which each workflow represents a scenario often encountered in real-world applications, including adapting pretrained models to new images collected with different sensors or to new geographic areas where appearances and types of buildings are very different. Compared to several baselines, including random sampling, temperature scaling (a well-known uncertainty calibration technique), different query strategies, and active domain adaptation methods, the proposed workflow shows that strategically querying a smaller set of samples for labeling achieves comparable or better building extraction performance. The proposed method reduces the number of labeled samples required to achieve sufficient model accuracy, thus significantly reducing hundreds of person-hours for labeled data creation. In addition, we include a few considerations when deploying this workflow in a GPU cluster that can be easily adapted to achieve operational building extraction model retraining.

97 MATHEMATICS AND COMPUTING↗

Sister Rod Destructive Examinations (FY20) Appendix B: Segmentation, Defueling, Metallograhic Data and Total Cladding Hydrogen

As a part of the US DOE-NE High Burnup Spent Fuel Data Project, ORNL is performing destructive examinations (DEs) of high burnup (>45 gigawatt days per metric ton uranium) spent nuclear fuel (SNF) rods from the North Anna Nuclear Power Station operated by Dominion Energy. The SNF rods, called the “sister rods,” are all HBU and include four different kinds of fuel rod cladding: standard Zircaloy-4, low-tin Zircaloy-4, ZIRLO®, and M5®. The DEs are being conducted to obtain a baseline of the HBU rod’s condition prior to dry storage and are focused on understanding overall SNF rod strength and durability. Both composite fuel and empty cladding are being tested. While the data generated can be used for multiple purposes, a primary goal for obtaining the post-irradiation examination data and the associated measured mechanical properties is to support SNF dry storage licensing and relicensing activities.This report documents the status of the ORNL Phase 1 DE activities related to: rough segmentation, defueling, optical microscopy, and cladding total hydrogen measurements for 7 Phase 1 sister rods and outlines the DE tasks performed and the data collected to date. The results of these detailed examinations and others are summarized in the Sister Rod DE Status Report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Generalized Brønsted‐Evans‐Polanyi Relationships for Reactions on Metal Surfaces from Machine Learning

Abstract Brønsted‐Evans‐Polanyi (BEP) relationships, i. e., a linear scaling between reaction and activation energies, lie at the core of computational design of heterogeneous catalysts. However, BEPs are not general and often require reparameterization for each class of reactions. Here we construct generalized BEPs (gBEPs), which can predict activation energies for a diverse dataset of reactions of C, O, N and H containing molecules on metal surfaces. In a first step we develop a set of descriptors based on scaling relationships that can capture the change in chemical identity of reactants during the reaction. Subsequently, we use the reaction energy, these descriptors and a single descriptor for the surface structure to parameterize machine learning based regression approaches for the prediction of activation energies. The best approach we developed shows a Mean Absolute Error (MAE) of 0.11 eV for the training set (80 % of the data set) and 0.23 eV for the test set (20 % of the data set). The methodology presented here allows to calculate activation energies within fractions of seconds on a typical personal computer and due to its generality, accuracy and simplicity in application it might prove to be useful in transition metal catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A three-point velocity estimation method for two-dimensional coarse-grained imaging data

Time delay and velocity estimation methods have been widely studied subjects in the context of signal processing, with applications in many different fields of physics. The velocity of waves or coherent fluctuation structures is commonly estimated as the distance between two measurement points divided by the time lag that maximizes the cross correlation function between the measured signals, but this is demonstrated to result in erroneous estimates for two spatial dimensions. We present an improved method to accurately estimate both components of the velocity vector, relying on three non-aligned measurement points. We introduce a stochastic process describing the fluctuations as a superposition of uncorrelated pulses moving in two dimensions. Using this model, we show that the three-point velocity estimation method, using time delays calculated through cross correlations, yields the exact velocity components when all pulses have the same velocity. The two- and three-point methods are tested on synthetic data generated from realizations of such processes for which the underlying velocity components are known. The results reveal the superiority of the three-point technique. Finally, we demonstrate the applicability of the velocity estimation on gas puff imaging data of strongly intermittent plasma fluctuations due to the radial motion of coherent, blob-like structures at the boundary of the Alcator C-Mod tokamak.

Materials Science↗

Towards robust surrogate models: Benchmarking machine learning approaches to expediting phase field simulations of brittle fracture

Data-driven approaches have the potential to make modeling complex, nonlinear physical phenomena significantly more computationally tractable. For example, computational modeling of fracture is a core challenge where machine learning techniques have the potential to provide a much needed speedup that would enable progress in areas such as multi-scale modeling and uncertainty quantification. Currently, phase field modeling (PFM) of fracture is one such approach that offers a convenient variational formulation to model crack nucleation, branching and propagation. To date, machine learning techniques have shown promise in approximating PFM simulations. While standard fracture benchmarks represent realistic scenarios frequently observed in practice, they typically do not provide sufficiently challenging tests for data-driven methods. Here, to address this gap, we introduce a challenging dataset based on PFM simulations designed to benchmark and advance ML methods for fracture modeling. This dataset includes three energy decomposition methods, two boundary conditions, and 1000 random initial crack configurations for a total of 6000 simulations. Each sample contains 100 time steps capturing the temporal evolution of the crack field. Alongside this dataset, we also implement and evaluate Physics Informed Neural Networks (PINN), Fourier Neural Operators (FNO), and UNet models as baselines, and explore the impact of ensembling strategies on prediction accuracy. With this combination of our dataset and baseline models drawn from the literature we aim to provide a standardized and challenging benchmark for evaluating machine learning approaches to solid mechanics. Our results highlight both the promise and limitations of popular current models, and demonstrate the utility of this dataset as a testbed for advancing machine learning in fracture mechanics research.

Benchmark dataset↗

Advantages and Limits of Metagenomic Assembly and Binning of a Giant Virus

ABSTRACT Giant viruses have large genomes, often within the size range of cellular organisms. This distinguishes them from most other viruses and demands additional effort for the successful recovery of their genomes from environmental sequence data. Here, we tested the performance of genome-resolved metagenomics on a recently isolated giant virus, Fadolivirus, by spiking it into an environmental sample from which two other giant viruses were isolated. At high spike-in levels, metagenome assembly and binning led to the successful genomic recovery of Fadolivirus from the sample. A complementary survey of the major capsid protein indicated the presence of other giant viruses in the sample matrix but did not detect the two isolated from this sample. Our results indicate that genome-resolved metagenomics is a valid approach for the recovery of near-complete giant virus genomes given that sufficient clonal particles are present. However, our data also underline that a vast majority of giant viruses remain currently undetected, even in an era of terabase-scale metagenomics. IMPORTANCE The discovery of large and giant nucleocytoplasmic large DNA viruses (NCLDV) with genomes in the megabase range and equipped with a wide variety of features typically associated with cellular organisms was one of the most unexpected, intriguing, and spectacular breakthroughs in virology. Recent studies suggest that these viruses are highly abundant in the oceans, freshwater, and soil, impact the biology and ecology of their eukaryotic hosts, and ultimately affect global nutrient cycles. Genome-resolved metagenomics is becoming an increasingly popular tool to assess the diversity and coding potential of giant viruses, but this approach is currently lacking validation.

59 BASIC BIOLOGICAL SCIENCES↗

Cosmological analysis of three-dimensional BOSS galaxy clustering and Planck CMB lensing cross correlations via Lagrangian perturbation theory

In this work, we present a formalism for jointly fitting pre- and post-reconstruction redshift-space clustering (RSD) and baryon acoustic oscillations (BAO) plus gravitational lensing (of the CMB) that works directly with the observed 2-point statistics. The formalism is based upon (effective) Lagrangian perturbation theory and a Lagrangian bias expansion, which models RSD, BAO and galaxy-lensing cross correlations within a consistent dynamical framework. As an example we present an analysis of clustering measured by the Baryon Oscillation Spectroscopic Survey in combination with CMB lensing measured by Planck. The post-reconstruction BAO strongly constrains the distance-redshift relation, the full-shape redshift-space clustering constrains the matter density and growth rate, and CMB lensing constrains the clustering amplitude. Using only the redshift space data we obtain Ω m = 0.303 ± 0.008, $H_0$ = 69.21 ± 0.78 and $σ_8$ = 0.743 ± 0.043. The addition of lensing information, even when restricted to the Northern Galactic Cap, improves constraints to Ω m = 0.303 ± 0.008, $H_0$ = 69.21 ± 0.77 and $σ_8$ = 0.707 ± 0.035, in tension with CMB and cosmic shear constraints. The combination of Ω m and $H_0$ are consistent with Planck, though their constraints derive mostly from redshift-space clustering. The low $σ_8$ value are driven by cross correlations with CMB lensing in the low redshift bin ($\textit{z}$ ≃ 0.38) and at large angular scales, which show a 20% deficit compared to expectations from galaxy clustering alone. We conduct several systematics tests on the data and find none that could fully explain these tensions.

79 ASTRONOMY AND ASTROPHYSICS↗

Transfer learning for metamaterial design and simulation

Abstract We demonstrate transfer learning as a tool to improve the efficacy of training deep learning models based on residual neural networks (ResNets). Specifically, we examine its use for study of multi-scale electrically large metasurface arrays under open boundary conditions in electromagnetic metamaterials. Our aim is to assess the efficiency of transfer learning across a range of problem domains that vary in their resemblance to the original base problem for which the ResNet model was initially trained. We use a quasi-analytical discrete dipole approximation (DDA) method to simulate electrically large metasurface arrays to obtain ground truth data for training and testing of our deep neural network. Our approach can save significant time for examining novel metasurface designs by harnessing the power of transfer learning, as it effectively mitigates the pervasive data bottleneck issue commonly encountered in deep learning. We demonstrate that for the best case when the transfer task is sufficiently similar to the target task, a new task can be effectively trained using only a few data points yet still achieve a test mean absolute relative error of 3 % with a pre-trained neural network, realizing data reduction by a factor of 1000.

Peng, Rixi↗

Pion and kaon PDFs from lattice QCD via large momentum effective theory and short-distance factorization

In this paper, we present a first-principles lattice-QCD calculation of the unpolarized quark PDF for the pion and the kaon. The lattice data rely on matrix elements calculated for boosted mesons coupled to non-local operators containing a Wilson line. The calculations on this lattice ensemble correspond to two degenerate light, a strange, and a charm quark (𝑁 𝑓 = 2 + 1 + 1), using maximally twisted mass fermions with a clover term. The lattice volume is 32 3 × 64, with a lattice spacing of 0.0934 fm, and a pion mass of 260 MeV. Matrix elements are calculated for hadron boosts of |𝑃 3 | = 0, 0.41, 0.83, 1.25, 1.66, and 2.07 GeV. To match lattice QCD results to their light-cone counterparts, we employ two complementary frameworks: the large-momentum effective theory (LaMET) and the short-distance factorization (SDF). Using these approaches in parallel, we also test the lattice data to identify methodology-driven systematics. Results are presented for the standard quark PDFs, as well as the valence sector. Beyond obtaining the PDFs, we also explore the possibility of extracting information on SU(3) flavor-symmetry-breaking effects. For LaMET, we also parametrize the momentum dependence to obtain the infinite-momentum PDFs. Since the present calculation is performed on a single ensemble at a pion mass of 260 MeV and fixed lattice spacing, the uncertainties reported are statistical only, and systematic uncertainties remain to be addressed in future multi-ensemble studies.

Miller, Joshua [Temple University, Philadelphia, P↗

Modeling aerosol bolus inhalations in the human lung with the multiple path particle deposition model: Comparison with experimental data

Existing one-dimensional (1D) models of aerosol dosimetry often ignore mixing mechanisms of inhaled aerosols during their transport in the lung. This mixing or aerosol dispersion results from different physical mechanisms in different regions of the lung. It is a higher order effect, which cannot be directly captured in 1D modeling approaches, and thus is sometimes modeled as a diffusive process. Here, in this study, we improved our recently developed alveolar mixing module incorporated in the multiple path particle dosimetry model (MPPD) to account for flow irreversibility and particle trapping in the alveolar spaces, as well as mixing occurring in the tracheobronchial region. This new version of MPPD was coupled with CFPD-based predictions of aerosol bolus dispersion in the oral airway. The model was used to predict the deposition, dispersion, and mode shift of aerosol bolus inhaled at different penetration depths within the lung for breathing patterns and particle size matching those used in a previous experimental study (Darquenne et al., 2016). Even though a quite simplified approach was used, the computations appear to describe subject-specific and test-specific experimental data reasonably well. The proposed combined dispersion-deposition model can be a useful tool for targeted drug delivery and also for exposure health risk assessment.

MPPD↗

Particle Filter Based Inference Testing

The primary intent of PAR-FIT (Particle Filter based Inference Testing) is to provide hard inductive evidence that a machine learning model is capable and proven for an individual test input. By examining training data used to form the underlying model functional correlation, an estimate of the reliability that a model will make the correct prediction can be made. The Sequential Probability Ratio Test is used to derive a qualitative evaluation for reliability based on hypothesis testing. The PAR-FIT framework achieves this by implementing a particle filter and the sequential probability ratio test algorithms on the machine learning model training data to determine relevancy of new individual test samples to the training dataset. The kernel function evaluates the local proximity and density of training data used to derive a prediction outcome. Particles are used to probabilistically determine which training data to evaluate for proximity. For test samples that are within a close proximity to and surrounded by multiple training data points, the evaluated reliability of the prediction is high. For test samples that are anomalies not represented by the training dataset, in low density data clusters, or are far from existing data points, the evaluated reliability is low as insufficient training evidence exists to suggest the model is capable of making the correct prediction. Sequential Probability Ratio Test is further used to determine when a hypothesis on whether a signal can be rejected or accepted for use. The ratio test collects sequence information from the particle filter to test whether the signal is anomalous or normal via hypothesis testing of the underlying distributions.

Chen, Edward [Idaho National Laboratory (INL), Ida↗

Development and validation of a second-order thermal network model for residential buildings

Heating, Ventilation, and Air Conditioning (HVAC) systems can maintain the space air temperature of residential buildings, either directly by heating/cooling the air, or indirectly via heat transfer to and from the building structure that acts as a thermal mass. Hence, HVAC systems can help achieve load shifting, peak load reduction, and/or energy cost saving, thus enabling grid-interactive HVAC operation. A home thermal model that can accurately reflect the dynamics of the space air and interior wall surface temperatures, is therefore valuable. This paper develops such a model using the standard RC (resistance-capacitance) approach. The model contains a virtual envelope node and an internal space node and is thus second-order. A hybrid parameter identification scheme, made up of the least-squares and optimal search methods, is also developed. The proposed model and scheme were validated using data collected from a test home. It was found that a modest amount of training data was sufficient to yield reliable parameter estimates and accurate prediction. It was also found that when making 24-hour-ahead prediction of the space air temperature, both methods had comparable performances when the training data began in a transition season. However, when they began in an HVAC season, the optimal search method performed better. Furthermore, the least-squares method is recommended during a transition season due to its lower computational burden, while the optimal search method is recommended during an HVAC season due to its better estimation performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A Reproducible Validation of Algorithms for Estimating Array Tilt and Azimuth from Photovoltaic Power Time Series

In this research, we assess the viability of four different, publicly available algorithms for estimating the azimuth and tilt parameters of solar photovoltaic systems using only the associated AC power time series data and site latitude-longitude coordinates. In this work, we curated a benchmarking data set of 44 fixed-tilt systems, comprising 275 measured AC power inverter data streams, with known azimuth and tilt parameters. Additionally, we isolated test cases in the data set with real- world issues, including shading and clipping, to determine how algorithm performance varies based on the presence of these phenomena. Using this data set for benchmarking, we evaluated the estimated vs. actual system characteristics for each algorithm, as well as the associated algorithm execution time using a standardized benchmarking process. The two highest performing algorithms were the Solar Data Tools and the PVWatts 5- based methods, which both achieved a median absolute error of approximately 5 and 1 degrees for azimuth and tilt, respectively. During run time analysis, the SDT method was approximately 5 times faster than the PVWatts 5-based method, with the median execution time for a stream varying between 6 and 8 seconds vs. a median run time of 31 seconds for the PVWatts 5-based method.

azimuth↗

SISSO (Sure-independence-screening sparsifying-operator regressor)

Implementation of the SISSO regression algorithm in MATLAB. The SISSO regression algorithm iteratively selects model features from candidates, converging even when the number of possible features is much greater than the number of available data points. Includes a test script that validates the algorithm by replicating the results using data and procedure from https://analytics-toolkit.nomad-coe.eu/hub/user-redirect/notebooks/tutorials/compressed_sensing.ipynb. Python code from the SISSO regressor in 'sisso.py', from the link above, was used as the basis for developing the MATLAB implementation. The SISSO regression algorithm is detailed by the original authors in R. Ouyang, S. Curtarolo, E. Ahmetcik et al., Phys. Rev. Mater. 2, 083802 (2018), R. Ouyang, E. Ahmetcik, C. Carbogno, M. Scheffler, and L. M. Ghiringhelli, J. Phys.: Mater. 2, 024002 (2019).

Gasper, Paul↗

A Reproducible Validation of Algorithms for Estimating Array Tilt and Azimuth from Photovoltaic Power Time Series

In this research, we assess the viability of four different, publicly available algorithms for estimating the azimuth and tilt parameters of solar photovoltaic systems using only the associated AC power time series data and site latitude-longitude coordinates. In this work, we curated a benchmarking data set of 44 fixed-tilt systems, comprising 275 measured AC power inverter data streams, with known azimuth and tilt parameters. Additionally, we isolated test cases in the data set with real-world issues, including shading and clipping, to determine how algorithm performance varies based on the presence of these phenomena. Using this data set for benchmarking, we evaluated the estimated vs. actual system characteristics for each algorithm, as well as the associated algorithm execution time using a standardized benchmarking process. The two highest performing algorithms were the Solar Data Tools and the PVWatts 5-based methods, which both achieved a median absolute error of approximately 5 and 1 degrees for azimuth and tilt, respectively. During run time analysis, the SDT method was approximately 5 times faster than the PVWatts 5-based method, with the median execution time for a stream varying between 6 and 8 seconds vs. a median run time of 31 seconds for the PVWatts 5-based method.

algorithm validation↗

Artificial Intelligence Application to D and D - 20492

As aging facilities across the DOE complex await decommissioning, there is an ongoing need to understand any changes in the structural conditions. Many of these facilities were built over 50 years ago and, in some cases, these facilities have gone beyond the expected operational lifetime. Many facilities have been placed in a state of 'cold and dark,' sitting unused and awaiting decommissioning. Especially challenging are the aging facilities that provide unique operational/production capabilities to support critical DOE missions and cannot be shut down. In any of these scenarios, the structural integrity of these facilities may become compromised as time passes. It is critical that adequate inspections be performed on a continual basis and that the data collected undergoes sufficient analysis to support timely identification of any new or worsening structural issues as well as prompt needed maintenance and repairs to maintain the facilities in a safe condition. In recent days, Artificial Intelligence (AI) [1] and its application to various domains are growing at fast speed. FIU is performing research in this area and exploring the associated technologies to solve nuclear decommissioning problems. Artificial intelligence refers to the capability of a program to autonomously act, react and adapt to the working environment. AI enables the machine to behave like humans and perform the cognitive functions such as 'learning' and 'problem solving'. AI systems gradually moving from traditional approaches (algorithms and expert systems) towards more efficient and advanced technologies (machine learning [1] and deep learning [2] [3]). AI is the study of algorithms and statistical models that is being used by computers to perform specific tasks without using explicit instructions. FIU is working to develop a pilot-scale infrastructure to implement structural health monitoring using AI technologies with focus on machine learning, deep learning. This research is focused on Computer Vision/Image Classification area of AI applications. This can also be expanded to other areas of AI related to Object Recognition and Character Recognition in images. In addition to utilizing existing data sets, FIU will collect and investigate image and video data using FIU test-bed mockups to monitor structural health of the facility. Resulting data will be processed and analyzed using machine learning/deep learning technologies. The proposed pilot system is intended to serve as a starting point to engage the DOE field sites on related data sets and their decision making needs. It is anticipated that proposed machine learning/deep learning technologies can be effectively employed using anomaly detection to solve EM challenges in surveillance and maintenance of the D and D facilities. FIU will work with research stakeholders to identify applications at various sites and other DOE facilities. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗