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At least 1,675 records · Page 93

Characterization of Arsenic and Selenium in Coal Fly Ash to Improve Evaluations for Disposal and Reuse Potential (Final Technical Report)

Coal fly ash is a high volume waste material that is discarded in landfills and surface water impoundments across the U.S. and is also widely recycled for a variety of applications. The leaching of potential of contaminants of concern, such as arsenic (As) and selenium (Se), is often the driver of risk assessments for coal ash disposal and reuse. The extent of leachable As and Se depends on several factors related to environmental conditions and fly ash characteristics. Previous studies employed various methods to delineate the concentration, chemical form, and distribution of As and Se in fly ash materials. However, few studies have attempted to directly correlate these properties to mobilization parameters relevant to disposal and reuse. Instead, the coal residuals industries often rely upon standardized leaching protocols that can be laborious or involve hazardous chemicals. The goals of the project were to: 1) Develop and evaluate a characterization protocol that can be used to screen fly ash samples for leachability of As and Se; 2) Characterize As, Se, and associated constituents of fly ash particles at multiple length scales (nanometer to micrometer) to determine if elemental associations differ as a function of the resolution of characterization; and 3) Establish a predictive model for the chemical composition of coal ash produced annually at major U.S. coal fired power facilities on 50-year national coal supply records. For the first objective, we performed leaching experiments with 52 fly ash samples collected from 15 different U.S. power plants and representing coal feedstocks from the three major domestic coal regions. For this work, we assessed the mobilization potential of As and Se in fly ash based on standardized leaching protocols and performed multivariate and lasso regression analyses to explore correlations of leachable As and Se contents with characteristics such as major element contents, loss on ignition (LOI) and pH. The results of regression models indicated that major elements (Fe, Ca, Al) for a wide range of fly ashes can serve as predictor variables for the leaching potential of As, but not for Se. LOI and pH were not important predictive variables in the models. Both regression approaches resulted in relatively strong fits for leachable As (correlation coefficient R 2 = 0.78 for both models) compared to models for leachable Se (R 2 = 0.49). Overall, these results suggest that correlation models combined with on-site elemental analysis with portable analyzers may enable a screening method for leachable As in coal ash. For the second objective, we utilized nanoscale 2-D imaging (30-50 nm spot size) with the Hard X-ray Nanoprobe (HXN) in combination with microprobe X-ray capabilities (~5 µm resolution) to determine As and Se elemental associations in fly ash particles. Speciation of As and Se was also measured at the nano- to microscale with X-ray absorption spectroscopy. The enhanced resolution of HXN showed As and Se that were diffusely located around or comingled with Ca- and Fe-rich particles. The results also showed nanoparticles of Se attached to the surface of fly ash grains. Overall, a comparison of As and Se species across scales highlights the heterogeneity and complexity of chemical associations for these trace elements of concern in coal fly ash. For the final objective, we developed a predictive model for major element composition of coal ash in reserve at disposal sites of major U.S. coal fired power plants. This model was constructed from coal purchase records of 705 power stations from 1973-2022 and was trained on coal ash composition data showing that coal ash elemental composition is strongly associated with the source of feedstock coal. The model showed regional shifts in the major element contents of ash produced by power plants in the last 50 years, particularly for calcium and iron (expressed as %CaO and %Fe 2 O 3 ), as coal-fired power stations changed their source of coal over this time frame. Our approach enables an estimation of coal ash chemical composition that is stored in waste impoundments at individual power stations. Such information can help delineate the regional market potential for material applications that would utilize coal ash harvested from disposal sites across the U.S.

01 COAL, LIGNITE, AND PEAT↗

Internal-Gelation Production of Uranium Oxide Sol-Gel Particles for Forensic Applications

The purpose of this project was to develop and demonstrate a novel method for the production of uranium oxide microsphere particles with tunable chemical compositions via a sol-gel process using a 3D-printer setup. These particles can serve several purposes in research and development as a forensic training tool or as standard reference materials. A key component of the project was to demonstrate the ability to control physical and chemical parameters of the particles created. First, we demonstrated the ability to employ an internal gelation sol-gel process to create individual uranium oxide particles. The particles were successfully dispensed using a unique 3D-printing setup onto a substrate to react and then were collected and thermally processed. A series of temperatures for the annealing process was tested on individual samples to investigate the effect on the sol-gel chemical composition and physical integrity. Next, we demonstrated the ability to control matrix composition of the particles by separately incorporating fission product isotopes as well as Np-237 into the sol-gel solution. It was shown by gamma-ray spectroscopy that these matrix elements were successfully retained during the gelation process. We studied the retention of the elements across a series of annealing temperatures. Additionally, we demonstrated the ability to quantitatively control the isotopic composition of the particles by altering the U-237/U-238 ratio to a controlled value. Finally, X-ray diffraction analysis (XRD) was used to investigate the oxidation state of the sol-gel after annealing at different temperatures.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗

Using artificial intelligence to detect human errors in nuclear power plants: A case in operation and maintenance

Human error (HE) is an important concern in safety-critical systems such as nuclear power plants (NPPs). HE has played a role in many accidents and outage incidents in NPPs. Despite the increased automation in NPPs, HE remains unavoidable. Hence, the need for HE detection is as important as HE prevention efforts. In NPPs, HE is rather rare. Hence, anomaly detection, a widely used machine learning technique for detecting rare anomalous instances, can be repurposed to detect potential HE. In this study, we develop an unsupervised anomaly detection technique based on generative adversarial networks (GANs) to detect anomalies in manually collected surveillance data in NPPs. More specifically, our GAN is trained to detect mismatches between automatically recorded sensor data and manually collected surveillance data, and hence, identify anomalous instances that can be attributed to HE. We test our GAN on both a real-world dataset and an external dataset obtained from a testbed, and we benchmark our results against state-of-the-art unsupervised anomaly detection algorithms, including one-class support vector machine and isolation forest. Our results show that the proposed GAN provides improved anomaly detection performance. Our study is promising for the future development of artificial intelligence based HE detection systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Cluster characterization in atom probe tomography: Machine learning using multiple summary functions

In this work, we develop a machine learning-based method to characterize intracluster concentration (ρ c ), background concentration (ρ b ), clustering radius (r̄), and radius dispersity (δ r ) in simulated atom probe tomography data using multiple spatial statistics summary functions to train a Bayesian regularized neural network. Here, we build upon previous work that utilized Ripley’s K-function by incorporating additional features from nearest-neighbor spatial statistics summary functions to better characterize concentration-based metrics. The addition of nearest-neighbor based features allows for highly accurate estimates of ρ c and ρ b , both with 90% of the predictions within 4.0% of the real value; the root-mean-square errors are reduced by 81.5% and 92.8% from predictions using only K-function based features, respectively. Additionally, including these nearest-neighbor based features improves the ability to differentiate between r̄ and δ r .

36 MATERIALS SCIENCE↗

Uncertainty-quantified phenomenological optical potentials for single-nucleon scattering

Optical-model potentials (OMPs) continue to play a key role in nuclear reaction calculations. However, the uncertainty of phenomenological OMPs in widespread use—inherent to any parametric model trained on data—has not been fully characterized, and its impact on downstream users of OMPs remains unclear. Here we assign well-calibrated uncertainties for two representative global OMPs, those of Koning-Delaroche and Chapel Hill '89, using Markov-chain Monte Carlo for parameter inference. By comparing the canonical versions of these OMPs against the experimental data originally used to constrain them, we show how a lack of outlier rejection and a systematic underestimation of experimental uncertainties contributes to bias of, and overconfidence in, best-fit parameter values. Our updated, uncertainty-quantified versions of these OMPs address these issues and yield complete covariance information for potential parameters. Scattering predictions generated from our ensembles show improved performance both against the original training corpora of experimental data and against a new “test” corpus comprising many of the experimental single-nucleon scattering data collected over the last twenty years. Finally, we apply our uncertainty-quantified OMPs to two case studies of application-relevant cross sections. We conclude that, for many common applications of OMPs, including OMP uncertainty should become standard practice. Furthermore, to facilitate their immediate use, digital versions of our updated OMPs and related tools for forward uncertainty propagation are included as Supplemental Material.

150 ≤ A ≤ 189↗

Agent-Based Model of Combined Community- and Jail-Based Take-Home Naloxone Distribution

Importance Opioid-related overdose accounts for almost 80 000 deaths annually across the US. People who use drugs leaving jails are at particularly high risk for opioid-related overdose and may benefit from take-home naloxone (THN) distribution. Objective To estimate the population impact of THN distribution at jail release to reverse opioid-related overdose among people with opioid use disorders. Design, Setting, and Participants This study developed the agent-based Justice-Community Circulation Model (JCCM) to model a synthetic population of individuals with and without a history of opioid use. Epidemiological data from 2014 to 2020 for Cook County, Illinois, were used to identify parameters pertinent to the synthetic population. Twenty-seven experimental scenarios were examined to capture diverse strategies of THN distribution and use. Sensitivity analysis was performed to identify critical mediating and moderating variables associated with population impact and a proxy metric for cost-effectiveness (ie, the direct costs of THN kits distributed per death averted). Data were analyzed between February 2022 and March 2024. Intervention Modeled interventions included 3 THN distribution channels: community facilities and practitioners; jail, at release; and social network or peers of persons released from jail. Main Outcomes and Measures The primary outcome was the percentage of opioid-related overdose deaths averted with THN in the modeled population relative to a baseline scenario with no intervention. Results Take-home naloxone distribution at jail release had the highest median (IQR) percentage of averted deaths at 11.70% (6.57%-15.75%). The probability of bystander presence at an opioid overdose showed the greatest proportional contribution (27.15%) to the variance in deaths averted in persons released from jail. The estimated costs of distributed THN kits were less than $\$$15 000 per averted death in all 27 scenarios. Conclusions and Relevance This study found that THN distribution at jail release is an economical and feasible approach to substantially reducing opioid-related overdose mortality. Training and preparation of proficient and willing bystanders are central factors in reaching the full potential of this intervention.

Tatara, Eric [Argonne National Laboratory (ANL), A↗

ROM-Based Surrogate Systems Modeling of EBR-II

We report the System Analysis Module (SAM), developed and maintained by Argonne National Laboratory, is designed to provide whole-plant transient safety analysis capabilities for a number of advanced non-light water reactors, including sodium-cooled fast reactor (SFR), lead-cooled fast reactor (LFR), and molten salt reactor (MSR)/fluoride-salt-cooled high-temperature reactor (FHR) designs. SAM is primarily constructed as a systems-level analysis tool, with the potential to incorporate reduced order models from three-dimensional computational fluid dynamics (CFD) simulations to improve characterization of complex, multidimensional physics. It is recognized that the computational expense associated with CFD can be intractable for various engineering analyses, such as uncertainty quantification, inference, and design optimization. This paper explores the reducibility of a SAM model using recent advances in randomized linear algebra techniques, which attempt to find recurring patterns in the various realizations generated by a model after randomly perturbing all its input parameters. The reduction is described in terms of fewer degrees of freedom (DOFs), referred to as the active DOFs, for the model variables such as input model parameters and model responses. The results indicate that there is significant room for additional reduction that may be leveraged for additional computational gains when employing SAM for engineering-intensive analyses that require repeated model executions. Different from physics-based reduction approaches, the proposed approach allows one to estimate upper bounds on the reduction errors, which are rigorously developed in this work. Finally, different methods for surrogate model construction, such as regression and neural network-based training, are employed to correlate the input and output active DOFs, which are related back to the original variables using matrix-based linear transformations.

42 ENGINEERING↗

Three-dimensional phenotyping of peach tree-crown architecture utilizing terrestrial laser scanning

Tree training systems for temperate fruit have been developed throughout history by pomologists to improve light interception, fruit yield, and fruit quality. These training systems direct crown and branch growth to specific configurations. Quantifying crown architecture could aid the selection of trees that require less pruning or that naturally excel in specific growing/training system conditions. Regarding peaches [Prunus persica (L.) Batsch], access tools such as branching indices have been developed to characterize tree-crown architecture. However, the required branching data (BD) to develop these indices are difficult to collect. Traditionally, BD have been collected manually, but this process is tedious, time-consuming, and prone to human error. These barriers can be circumnavigated by utilizing terrestrial laser scanning (TLS) to obtain a digital twin of the real tree. TLS generates three-dimensional (3D) point clouds of the tree crown, wherein every point contains 3D coordinates (x, y, z). To facilitate the use of these tools for peach, we selected 16 young peach trees scanned in 2021 and 2022. These 16 trees were then modeled and quantified using the open-source software TreeQSM. As a result, “in silico” branching and biometric data for the young peach trees were calculated to demonstrate the capabilities of TLS phenotyping of peach tree-crown architecture. The comparison and analysis of field measurements (in situ) and in silico BD, biometric data, and quantitative structural model branch uncertainty data were utilized to determine the reconstructive model’s reliability as a source substitute for field measurements. Mean average deviation when comparing young tree (YT) height was approx. 5.93%, with crown volume was approx. 13.26% across both 2021 and 2022. All point clouds of the YTs in 2022 showed residuals lower than 12 mm to cylinders fitted to all branches, and mean surface coverage greater than 40% for both the trunk and primary branching orders.

09 BIOMASS FUELS↗

Equation-Free Coarse Control of Distributed Parameter Systems via Local Neural Operators

The control of high-dimensional distributed parameter systems (DPS) remains a challenge when explicit coarse-grained equations are unavailable. Classical equation-free (EF) approaches rely on fine-scale simulators treated as black-box timesteppers. However, repeated simulations for steady-state computation, linearization, and control design are often computationally prohibitive, or the microscopic timestepper may not even be available, leaving us with data as the only resource. We propose a data-driven alternative that uses local neural operators, trained on spatiotemporal microscopic/mesoscopic data, to obtain efficient short-time solution operators. These surrogates are employed within Krylov subspace methods to compute coarse steady and unsteady-states, while also providing Jacobian information in a matrix-free manner. Krylov-Arnoldi iterations then approximate the dominant eigenspectrum, yielding reduced models that capture the open-loop slow dynamics without explicit Jacobian assembly. Both discrete-time Linear Quadratic Regulator (dLQR) and pole-placement (PP) controllers are based on this reduced system and lifted back to the full nonlinear dynamics, thereby closing the feedback loop.

93B52, 93C20, 47N70, 65J15, 65M32, 68T07, 68T20, 6↗

Autoencoder Neural Network for chemically reacting systems

Incorporating detailed chemical kinetic models is critical for accurate simulations of reacting flows. However, detailed models involve a large number of thermochemical (TC) state variables. Solving the governing equations to evolve these TC variables becomes impractical for real-world applications. In this work, we propose an autoencoder (AE) neural network (NN)-based reduced model to accelerate such simulations. The AE NN is first trained to find a low-dimensional latent representation of the TC states. Then, the evolving state of a chemical system can be tracked by solving the equations of the latent variables instead of the original TC equations. We demonstrate the reduced model in a syngas CO/H 2 combustion system, using training data collected from canonical perfectly stirred reactors (PSRs). It is found that the AE model can reduce the dimension of the combustion system from 12 to 2 while maintaining low reconstruction error and excellent elemental mass conservation for the test dataset. In the a posteriori test, the combustion states obtained from solving the two latent equations are compared to those from solving the 12 equations of the full model. The AE reduced method is found to be able to capture the diverse combustion states on the top two branches of the S-curve well including the extinction turning point, but with higher prediction errors for states near the ignition turning point.

97 MATHEMATICS AND COMPUTING↗

Intracellular Biomacromolecule Delivery by Stimuli-Responsive Protein Vesicles Loaded by Hydrophobic Ion Pairing

Proteins can perform ideal therapeutic functions. However, their large size and significant surface hydrophilicity and charge prohibit them from reaching intracellular targets. These chemical features also render them poorly encapsulated by nanoparticles used for intracellular delivery. In this work, a novel combination of protein vesicles and hydrophobic ion pairing (HIP) was used to load protein cargo and achieve cytosolic delivery to overcome the limitations of previous protein vesicle properties. Protein vesicles are thermally self-assembling nanoparticles made from elastin-like polypeptide (ELP) fused to an arginine-rich leucine zipper and a globular protein fused to a glutamate-rich leucine zipper. To impart stimuli-responsive disassembly, physiological stability, and small size, the ELP sequence was modified to include histidine and tyrosine residues. HIP was used to load and release protein cargo requiring endosomal escape for cytosolic function. HIP vesicles enabled delivery of cytochrome c, a cytosolically active protein, and a significant reduction in viability in both a traditional two-dimensional (2D) human cancer cell line culture and a biomimetic three-dimensional (3D) organoid model of acute myeloid leukemia. By examining the uptake of positively and negatively charged fluorescent protein cargos loaded by HIP, this work revealed the necessity of HIP for cytosolic cargo delivery and how HIP loading influences protein vesicle self-assembly and disassembly using microscopy, small-angle X-ray scattering, and nanoparticle tracking analysis. HIP protein vesicles have the potential to broaden the use of intracellular proteins as therapeutics for various diseases and extend protein vesicles to deliver other biomacromolecules, as the strategy developed here resulted in the first cytosolic protein cargo delivery using protein vesicles.

59 BASIC BIOLOGICAL SCIENCES↗

From Images to Dark Matter: End-to-end Inference of Substructure from Hundreds of Strong Gravitational Lenses

Abstract Constraining the distribution of small-scale structure in our universe allows us to probe alternatives to the cold dark matter paradigm. Strong gravitational lensing offers a unique window into small dark matter halos (<10 10 M ⊙ ) because these halos impart a gravitational lensing signal even if they do not host luminous galaxies. We create large data sets of strong lensing images with realistic low-mass halos, Hubble Space Telescope (HST) observational effects, and galaxy light from HST’s COSMOS field. Using a simulation-based inference pipeline, we train a neural posterior estimator of the subhalo mass function (SHMF) and place constraints on populations of lenses generated using a separate set of galaxy sources. We find that by combining our network with a hierarchical inference framework, we can both reliably infer the SHMF across a variety of configurations and scale efficiently to populations with hundreds of lenses. By conducting precise inference on large and complex simulated data sets, our method lays a foundation for extracting dark matter constraints from the next generation of wide-field optical imaging surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

Deep nonparametric estimation of operators between infinite dimensional spaces

Learning operators between infinitely dimensional spaces is an important learning task arising in machine learning, imaging science, mathematical modeling and simulations, etc. This paper studies the nonparametric estimation of Lipschitz operators using deep neural networks. Non-asymptotic upper bounds are derived for the generalization error of the empirical risk minimizer over a properly chosen network class. Under the assumption that the target operator exhibits a low dimensional structure, our error bounds decay as the training sample size increases, with an attractive fast rate depending on the intrinsic dimension in our estimation. Our assumptions cover most scenarios in real applications and our results give rise to fast rates by exploiting low dimensional structures of data in operator estimation. We also investigate the influence of network structures (e.g., network width, depth, and sparsity) on the generalization error of the neural network estimator and propose a general suggestion on the choice of network structures to maximize the learning efficiency quantitatively.

97 MATHEMATICS AND COMPUTING↗

Augmenting machine learning of Grad–Shafranov equilibrium reconstruction with Green's functions

This work presents a method for predicting plasma equilibria in tokamak fusion experiments and reactors. The approach involves representing the plasma current as a linear combination of basis functions using principal component analysis of plasma toroidal current densities (J t ) from the EFIT-AI equilibrium database. Then utilizing EFIT's Green's function tables, basis functions are created for the poloidal flux (ψ) and diagnostics generated from the toroidal current (J t ). Similar to the idea of a physics-informed neural network (NN), this physically enforces consistency between ψ, J t , and the synthetic diagnostics. First, the predictive capability of a least squares technique to minimize the error on the synthetic diagnostics is employed. The results show that the method achieves high accuracy in predicting ψ and moderate accuracy in predicting J t with median R 2 = 0.9993 and R 2 = 0.978, respectively. A comprehensive NN using a network architecture search is also employed to predict the coefficients of the basis functions. The NN demonstrates significantly better performance compared to the least squares method with median R 2 = 0.9997 and 0.9916 for J t and ψ, respectively. The robustness of the method is evaluated by handling missing or incorrect data through the least squares filling of missing data, which shows that the NN prediction remains strong even with a reduced number of diagnostics. Additionally, the method is tested on plasmas outside of the training range showing reasonable results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Predicting concrete compressive strength using hybrid ensembling of surrogate machine learning models

This study aims to implement a hybrid ensemble surrogate machine learning technique in predicting the compressive strength (CS) of concrete, an important parameter used for durability design and service life prediction of concrete structures in civil engineering projects. For this purpose, an experimental database consisting of 1030 records has been compiled from the machine learning repository of the University of California, Irvine. The database was used to train and validate four conventional machine learning (CML) models, namely Artificial Neural Network (ANN), Linear and Non-Linear Multivariate Adaptive Regression Splines (MARS-L and MARS-C), Gaussian Process Regression (GPR), and Minimax Probability Machine Regression (MPMR). Subsequently, the predicted outputs of CML models were combined and trained using ANN to construct the Hybrid Ensemble Model (HENSM). It is observed that the proposed HENSM produces higher predictive accuracy compared to the CML models used in the present study. The predictive performance of all models for CS prediction was compared using the testing dataset and it is found that the HENSM model attained the highest predictive accuracy in both phases. Based on the experimental results, the newly constructed HENSM model is very potential to be a new alternative in handling the overfitting issues of CML models and hence, can be used to predict the concrete CS, including the design of less polluting and more sustainable concrete constructions.

36 MATERIALS SCIENCE↗

Lowering the barrier to access information-rich transient kinetic data for machine learning methods

Transient kinetic data contain a wealth of information about intrinsic features of a catalyst as well as the reaction mechanism. Currently, high volume transient data is underutilized, and data science methods could both increase the value of information that can be extracted from this data, integrate experimental with theoretical data sources, and accelerate the pace of catalyst technology advancement. Transient kinetic characterizations with simple probe molecules exhibiting reversible adsorption, irreversible adsorption and bulk-surface diffusion are presented as training components for similar experiments with more complex surface reactions. In conclusion, by increasing the availability and accessibility of transient kinetic data through details of its structure and acquisition, we aim to decrease the barrier for data scientists to apply machine learning methods to this valuable data source.

Catalysis↗

Modeling gas–shell mixing in ICF with separated reactants

Mixing between fuel and shell materials in ICF implosions can affect implosion dynamics and even prevent ignition. We use data from a series of separated reactant experiments on the National Ignition Facility to calibrate and test the predictive power of gas–shell mix models. Two models are used to estimate fuel–shell mix: a Reynolds-averaged turbulence model and molecular diffusion. Minor uncertainties in capsule manufacture, experimental conditions, and values for mix model parameters produce significant variation in simulation results. Using input/output pairs from 1D simulations, we train Gaussian process surrogate models to predict experimental quantities of interest. The surrogates are used to construct posteriors for mix model parameters by marginalizing over uncertainties in capsule manufacture and experimental conditions. Mix models are calibrated with a subset of experimental data (neutron yields, ion temperature, and bang time) and tested using the remaining data. In general, both the diffusion and turbulence model correctly predict experimental DT and TT neutron yields. Despite having more free parameters, the turbulence model underpredicts ion temperature at high convergence ratio. Furthermore, the simpler diffusion model correctly predicts these temperatures, suggesting nonhydrodynamic gas–shell mix. The computational model consistently overpredicts DD neutron yield, indicating possible shortcomings outside of the mix model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Detecting optical transients using artificial neural networks and reference images from different surveys

ABSTRACT We present a technique to detect optical transients based on an artificial neural networks method. We describe the architecture of two networks capable of comparing images of the same part of the sky taken by different telescopes. One image corresponds to the epoch in which a potential transient could exist; the other is a reference image of an earlier epoch. We use data obtained by the Dr. Cristina V. Torres Memorial Astronomical Observatory and archival reference images from the Sloan Digital Sky Survey. We trained a convolutional neural network and a dense layer network on simulated source samples and then tested the trained networks on samples created from real image data. Autonomous detection methods replace the standard process of detecting transients, which is normally achieved by source extraction of a difference image followed by human inspection of the detected candidates. Replacing the human inspection component with an entirely autonomous method would allow for a rapid and automatic follow-up of interesting targets of opportunity. The toy-model pipeline that we present here is not yet able to replace human inspection, but it might provide useful hints to identify potential candidates. The method will be further expanded and tested on telescopes participating in the Transient Optical Robotic Observatory of the South Collaboration.

79 ASTRONOMY AND ASTROPHYSICS↗