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At least 1,639 records · Page 91

Cladding Profilometry Analysis of Experimental Breeder Reactor-II Metallic Fuel Pins with HT9, D9, and SS316 Cladding

BISON finite element method fuel performance simulations were conducted using an existing automated process that couples the Fuels Irradiation & Physics Database (FIPD) and the Integral Fast Reactor Materials Information System database by writing input files and comparing the BISON output to post-irradiation fuel pin profilometry measurements contained within the databases. The importance of this work is to demonstrate the ability to benchmark fuel performance metallic fuel models within BISON using Experimental Breeder Reactor-II fuel pin data for a number of similar pins, while building off previous modeling efforts. Changes to the generic BISON input file include implementing pin specific axial power and flux profiles, pin specific fluences, frictional contact, and irradiation-induced volumetric swelling models for cladding. A statistical analysis of irradiation-induced volumetric swelling models for HT9, D9, and SS316 was performed for experiments X421/X421A, X441/X441A, and X486. Between these three experiments, there were 174 post-irradiation examination (PIE) profilometries used for validating the swelling models presented using a standard error of the estimate (SEE) method. Implementation of the volumetric swelling models for D9 and SS316 claddings was found to have a significant impact on the BISON profilometry simulated, where HT9 clad pins had an insignificant change due to low fluence values. BISON profilometry simulated for HT9, D9, and SS316 fuel pins agreed with PIE profilometry measurements, with assembly SEE values being 4.4 × 10−3 for X421A, 2.0 × 10−3 for X441A, and 2.8 × 10−3 for X486. D9 clad pins in X421/X421A had the highest SEE values, which is due to the BISON simulated profilometry being shifted axially. While this work accomplished its purpose to demonstrate the modeling of multiple fuel pins from the databases to help validate models, the results suggest that the continued development of metallic fuel models is necessary for qualifying new metallic fuel systems to better capture some physical performance phenomena, such as the hot pressing of U-Pu-Zr and the fuel cladding chemical interaction.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

SANS quantification of bound water in water-soluble polymers across multiple concentration regimes

Contrast-variation small-angle neutron scattering (CV-SANS) is a widely used technique for quantifying hydration water in soft matter systems, but it is predominantly applied in the dilute regime or for systems with a well-defined structure factor. Here, CV-SANS was used to quantify the number of hydration water molecules associating with three water-soluble polymers with different critical solution temperatures and types of water–solute interactions in dilute, semidilute, and concentrated solution through the exploration of novel methods of data fitting and analysis. Multiple SANS fitting workflows with varying levels of model assumptions were evaluated and compared to give insight into SANS model selection. These fitting pathways ranged from general, model-free algorithms to more standard form and structure factor fitting. In addition, Monte Carlo bootstrapping was evaluated as a method to estimate parameter uncertainty through simulation of technical replicates. The most robust fitting workflow for dilute solutions was found to be form factor fitting without CV-SANS ( i.e. polymer in 100% D 2 O). For semidilute and concentrated solutions, while the model-free approach can be mathematically defined for CV-SANS data, the addition of a structure factor imposes physical constraints on the optimization problem, suggesting that the optimal fitting pathway should include appropriate form and structure factor models. The measured hydration numbers were consistent with the number of tightly bound water molecules associated with each monomer unit, and the concentration dependence of the hydration number was largely governed by the chemistry-specific interactions between water and polymer. Polymers with weaker water–polymer interactions ( i.e. those with fewer hydration water molecules) were found to have more bound water at higher concentrations than those with stronger water–polymer interactions due to the increase in the number of forced water–polymer contacts in the concentrated system. This SANS-based method to count hydration water molecules can be applied to polymers in any concentration regime, which will lead to improved understanding of water–polymer interactions and their impact on materials design.

36 MATERIALS SCIENCE↗

Lighting the dark molecular gas: H{sub 2} as a direct tracer

Robust knowledge of molecular gas mass is critical for understanding star formation in galaxies. The H{sub 2} molecule does not emit efficiently in the cold interstellar medium, hence the molecular gas content of galaxies is typically inferred using indirect tracers. At low metallicity and in other extreme environments, these tracers can be subject to substantial biases. We present a new method of estimating total molecular gas mass in galaxies directly from pure mid-infrared rotational H{sub 2} emission. By assuming a power-law distribution of H{sub 2} rotational temperatures, we can accurately model H{sub 2} excitation and reliably obtain warm (T ≳ 100 K) H{sub 2} gas masses by varying only the power law’s slope. With sensitivities typical of Spitzer/IRS, we are able to directly probe the H{sub 2} content via rotational emission down to ∼80 K, accounting for ∼15% of the total molecular gas mass in a galaxy. By extrapolating the fitted power-law temperature distributions to a calibrated single lower cutoff temperature, the model also recovers the total molecular content within a factor of ∼2.2 in a diverse sample of galaxies, and a subset of broken power-law models performs similarly well. In ULIRGs, the fraction of warm H{sub 2} gas rises with dust temperature, with some dependency on α {sub CO}. In a sample of five low-metallicity galaxies ranging down to 12+log[O/H]=7.8, the model yields molecular masses up to ∼100× larger than implied by CO, in good agreement with other methods based on dust mass and star formation depletion timescale. This technique offers real promise for assessing molecular content in the early universe where CO and dust-based methods may fail.

79 ASTRONOMY AND ASTROPHYSICS↗

Uncertainty quantification of the convolutional neural networks on permeability estimation from micro-CT scanned sandstone and carbonate rock images

Rock permeability is one of the most crucial properties affecting subsurface fluid flow behaviors. To accurately and robustly estimate the permeability, Digital Rock Physics, including micro-CT scanning technology and direct flow simulations on scanned images, has prevailed in recent years. Besides, machine learning techniques such as convolutional neural networks (CNNs) have been widely adopted and achieved success in permeability estimations directly from rock images. However, existing ML methods used for permeability estimation from rock images lack uncertainty quantification that causes unreliable predictions and overconfident estimations on out-of-distribution (OOD) samples. Here, in this work, we propose a PI3NN-CNN framework to address this problem. PI3NN-CNN consists of a CNN model for absolute permeability estimation and a PI3NN method to quantify the estimation uncertainty. It is able to quantify the uncertainty for in-distribution (InD) data with a desired confidence level, and identify OOD samples to avoid overconfident predictions. We demonstrate the method using micro-CT scanned images from two sandstone and two carbonate rocks. We found that PI3NN-CNN generates accurate predictions for InD samples, while producing high-quality prediction uncertainties regardless of the prediction accuracy. Meanwhile, PI3NN-CNN identifies OOD samples using its special network initialization scheme. The unique feature of PI3NN-CNN makes it applicable to more complex real-world image-based data for robust learning and predictions without overconfident estimations when the ground-truth information is unavailable.

58 GEOSCIENCES↗

Real-Time State Estimation of Structural Modes for an Aeroelastic Wind Tunnel Model

A method is presented for estimating displacements, velocities, and accelerations of structural modes in generalized coordinates from measured sensor data in real time. Specifically, strain data from conventional strain gauges and fiber optic strain sensors (FOSS) were combined with the strain modes (obtained from a finite element model) in a least-squares estimator to produce structural mode displacement estimates and uncertainties. Likewise, accelerometer data were combined with displacement mode shapes in a second least-squares estimator to produce structural mode acceleration estimates. A Kalman filter was then used to refine the displacement estimates and obtain velocity estimates. The method was applied to the half-span wind tunnel test article used in the NASA-Boeing collaboration called the Integrated Adaptive Wing Technology Maturation (IAWTM) project. The technique was found to be useful for real-time control and system identification applications.

Jared A. Grauer↗

Understanding Relationships Between Satellite, Model, and Ground-Based Surface Temperature Characterizations From Overcast to Clear Conditions in Support of Satellite Remote Sensing of Clouds and Radiation

Accurate and consistent global estimates of cloud coverage and their properties are fundamental to long-term Earth radiation budget (ERB) monitoring efforts like the Clouds and the Earth’s Radiant Energy System (CERES) project. Cloud detection algorithms often apply thresholding approaches to identify where clouds occur by comparing satellite-measured radiances with those that are expected under cloud-free conditions. In addition, once a cloud is detected, the derivation of cloud optical and microphysical properties also requires knowledge of the background radiances below the cloud. In the infrared, knowledge of the surface emissivity and the expected skin temperature under both cloudy and cloud-free conditions is needed. These traits are generally well known over the oceans. Over land, however, comparisons between satellite-derived land surface temperature (LST) with that characterized in numerical weather analyses reveal large differences in many parts of the world, often exceeding 5 K, which can lead to significant satellite cloud detection and cloud property retrieval errors. Furthermore, clouds have a dramatic influence on the LST, and therefore characterization of that model parameter also depends on the capability of the model to accurately resolve clouds. Thus, the LST characterized in models is, at times, a poor approximation for what would otherwise be observed, thereby impeding accurate satellite cloud retrievals. As a result, we seek to develop a more robust method for estimating the LST required for satellite cloud characterizations. This effort is accomplished through a combination of surface emission/air temperature relationship studies in all-sky conditions using ground measurement stations, along with deep neural network (DNN) estimates of expected LST under overcast and cloud-free conditions. We demonstrate that substituting DNN-predicted LST for that generated by numerical models can mitigate model-inherent diurnal dependencies and reduce overall bias and uncertainty relative to satellite/ground observations by 0.5–4 K and 0.5–2 K, respectively. It is expected that this work will lead to improved satellite cloud retrievals that enhance ERB monitoring efforts.

B Scarino↗

Model-based approach to investigate equipment-induced error in pressure-waveform derived hemodynamic measurements

Advanced hemodynamic monitoring systems have provided less invasive methods for estimating pressure-derived measurements such as pressure-derived cardiac output (CO) measurements. These devices apply algorithms to arterial pressure waveforms recorded via pressure recording components that transmit the pressure signal to a pressure monitor. While standards have been developed for pressure monitoring equipment, it is unclear how the equipment-induced error can affect secondary measurements from pressure waveforms. We propose an approach for modelling different components of a pressure monitoring system and use this model-based approach to investigate the effect of different pressure recording configurations on pressure-derived hemodynamic measurements. The proposed model-based approach is a three-step process. (1) Modelling the response of pressure recording components using bench tests; (2) verifying the identified models through nonparametric equivalence tests; and (3) assessing the effects of pressure recording components on pressure-derived measurements. To delineate the application of this approach, we performed a series of model-based analyses to quantify the combined effect of a wide range of tubing configurations with various damping ratios and natural frequencies and monitors with different bandwidths on pressure waveforms and CO measurements by six pulse contour algorithms. Model-based results show the error in pressure-derived CO measurements because of tubing configurations with different natural frequencies and damping ratios. Tubing configurations with low natural frequencies (<23 Hz) altered characteristics of pressure waveforms in a way that affected the CO measurement, some by as much as 20%. Our method can serve as a tool to quantify the performance of pressure recording systems with different dynamic properties. In conclusion, this approach can be applied to investigate the effects of physiologic signal recording configurations on various pressure-derived hemodynamic measurements.

42 ENGINEERING↗

HYSPLIT/MACCS Atmospheric Dispersion Model Technical Documentation and Benchmark Analysis

The nuclear accident consequence analysis code MACCS has traditionally modeled dispersion during downwind transport using a Gaussian plume segment model. MACCS is designed to estimate consequence measures such as air concentrations and ground depositions, radiological doses, and health and economic impacts on a statistical basis over the course of a year to produce annualaveraged output measures. The objective of this work is to supplement the Gaussian atmospheric transport and diffusion (ATD) model currently in MACCS with a new option using the HYSPLIT model. HYSPLIT/MACCS coupling has been implemented, with HYSPLIT as an alternative ATD option. The subsequent calculations in MACCS use the HYSPLIT-generated air concentration, and ground deposition values to calculate the same range of output quantities (dose, health effects, risks, etc.) that can be generated when using the MACCS Gaussian ATD model. Based on the results from the verification test cases, the implementation of the HYSPLIT/MACCS coupling is confirmed. This report contains technical details of the HYSPLIT/MACCS coupling and presents a benchmark analysis using the HYSPLIT/MACCS coupling system. The benchmark analysis, which involves running specific scenarios and sensitivity studies designed to examine how the results generated by the traditional MACCS Gaussian plume segment model compare to the new, higher fidelity HYSPLIT/MACCS modeling option, demonstrates the modeling results that can be obtained by using this new option. The comparisons provided herein can also help decision-makers evaluate the potential benefit of using results based on higher fidelity modeling with the additional computational burden needed to perform the calculations. Three sensitivity studies to investigate the potential impact of alternative modeling options, regarding 1) input meteorological data set, 2) method to estimate stability class, and 3) plume dispersion model for larger distances, on consequence results were also performed. The results of these analyses are provided and discussed in this report.

97 MATHEMATICS AND COMPUTING↗

A Hybrid Framework Combining Model-Based and Data-Driven Methods for Hierarchical Decentralized Robust Dynamic State Estimation: Preprint

This paper combines model-based and data-driven methods to develop a hierarchical decentralized robust dynamic state estimator (DSE). A two-level hierarchy is proposed, where the lower level is comprised of robust model-based decentralized DSEs. The state estimates sent from the lower level are received at the upper level, where they are filtered by a robust data- driven DSE, after a principled sparse selection. This selection allows us to shrink the dimension of the problem at the upper level, and hence to speed up the computational time significantly. The proposed hybrid framework does not depend upon the centralized infrastructure of the control centers, thus it can be completely embedded into the wide-area measurement systems. This feature will ultimately facilitate the placement of hierarchical decentralized control schemes at the phasor data concentrator (PDC) locations. Also, the network model is not necessary, thus a topology processor is not required. Finally, there is no assumption on the dynamics of the electric loads. The proposed framework is tested on a 2000-bus network.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Hutchinson Trace Estimation for high-dimensional and high-order Physics-Informed Neural Networks

Physics-Informed Neural Networks (PINNs) have proven effective in solving partial differential equations (PDEs), especially when some data are available by seamlessly blending data and physics. However, extending PINNs to high-dimensional and even high-order PDEs encounters significant challenges due to the computational cost associated with automatic differentiation in the residual loss function calculation. Herein, we address the limitations of PINNs in handling high-dimensional and high-order PDEs by introducing the Hutchinson Trace Estimation (HTE) method. Starting with the second-order high-dimensional PDEs, which are ubiquitous in scientific computing, HTE is applied to transform the calculation of the entire Hessian matrix into a Hessian vector product (HVP). This approach not only alleviates the computational bottleneck via Taylor-mode automatic differentiation but also significantly reduces memory consumption from the Hessian matrix to an HVP’s scalar output. We further showcase HTE’s convergence to the original PINN loss and its unbiased behavior under specific conditions. Comparisons with the Stochastic Dimension Gradient Descent (SDGD) highlight the distinct advantages of HTE, particularly in scenarios with significant variability and variance among dimensions. We further extend the application of HTE to higher-order and higher-dimensional PDEs, specifically addressing the biharmonic equation. By employing tensor-vector products (TVP), HTE efficiently computes the colossal tensor associated with the fourth-order high-dimensional biharmonic equation, saving memory and enabling rapid computation. The effectiveness of HTE is illustrated through experimental setups, demonstrating comparable convergence rates with SDGD under memory and speed constraints. Additionally, HTE proves valuable in accelerating the Gradient-Enhanced PINN (gPINN) version as well as the Biharmonic equation. Overall, HTE opens up a new capability in scientific machine learning for tackling high-order and high-dimensional PDEs.

Curse of dimensionality↗

FY22 Progress on Multicontinuum Methods in Containment

Estimation of two-phase fluid flow properties is important to understand and predict water and gas movement through the vadose zone for agricultural, hydrogeological, and engineering applications, such as containment transport and/or containment of gases in the subsurface. To estimate rock fluid flow properties and subsequently predict physically realistic processes such as patterns and timing of water, gas, and energy (e.g., heat) movement in the subsurface, laboratory spontaneous water imbibition with simultaneous temperature measurement and numerical modeling methods are presented in the FY22 progress report. A multiple-overlapping-continua conceptual model is used to explain and predict observed complex multi-phenomenological laboratory test behavior during spontaneous imbibition experiments. This report primarily addresses two complexities that arise during the experiments: 1) capturing the late-time behavior of spontaneous imbibition tests with dual porosity; and 2) understanding the thermal perturbation observed at or ahead of the imbibing wetting front, which are associated with adsorption of water in initially dry samples. We use numerical approaches to explore some of these issues, but also lay out a plan for further laboratory experimentation and modeling to best understand and leverage these unique observations.

58 GEOSCIENCES↗

Reweighting Monte Carlo predictions and automated fragmentation variations in Pythia 8

This work reports on a method for uncertainty estimation in simulated collider-event predictions. The method is based on a Monte Carlo-veto algorithm, and extends previous work on uncertainty estimates in parton showers by including uncertainty estimates for the Lund string-fragmentation model. This method is advantageous from the perspective of simulation costs: a single ensemble of generated events can be reinterpreted as though it was obtained using a different set of input parameters, where each event now is accompanied with a corresponding weight. This allows for a robust exploration of the uncertainties arising from the choice of input model parameters, without the need to rerun full simulation pipelines for each input parameter choice. Such explorations are important when determining the sensitivities of precision physics measurements. Accompanying code is available at https://gitlab.com/uchep/mlhad-weights-validation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

BEYONDPLANCK VI. Noise characterization and modeling

We present a Bayesian method for estimating instrumental noise parameters and propagating noise uncertainties within the global BeyondPlanck Gibbs sampling framework, and apply this to Planck Low Frequency Instrument (LFI) time-ordered data. Following previous literature, we initially adopt a 1/ f model for the noise power spectral density (PSD), but find the need for an additional lognormal component in the noise model for the 30 and 44 GHz bands. We implement an optimal Wiener-filter (or constrained realization) gap-filling procedure to account for masked data. We then use this procedure to both estimate the gapless correlated noise in the time-domain, n corr , and to sample the noise PSD parameters, ξ n = {σ 0 , f knee , α, A p }. In contrast to previous Planck analyses, we assume piecewise stationary noise only within each pointing period (PID), not throughout the full mission, but we adopt the LFI Data Processing Center (DPC) results as priors on α and f knee . On average, we find best-fit correlated noise parameters that are mostly consistent with previous results, with a few notable exceptions. However, a detailed inspection of the time-dependent results reveals many important findings. First and foremost, we find strong evidence for statistically significant temporal variations in all noise PSD parameters, many of which are directly correlated with satellite housekeeping data. Second, while the simple 1/ f model appears to be an excellent fit for the LFI 70 GHz channel, there is evidence for additional correlated noise not described by a 1/ f model in the 30 and 44 GHz channels, including within the primary science frequency range of 0.1–1 Hz. In general, most 30 and 44 GHz channels exhibit deviations from 1/ f at the 2–3σ level in each one hour pointing period, motivating the addition of the lognormal noise component for these bands. For some periods of time, we also find evidence of strong common mode noise fluctuations across the entire focal plane. Overall, we conclude that a simple 1/ f profile is not adequate to fully characterize the Planck LFI noise, even when fitted hour-by-hour, and a more general model is required. These findings have important implications for large-scale CMB polarization reconstruction with the Planck LFI data, and the current work is a first attempt at understanding and mitigating these issues.

79 ASTRONOMY AND ASTROPHYSICS↗

Measures of model performance based on the log accuracy ratio

Quantitative assessment of modeling and forecasting of continuous quantities uses a variety of approaches. We review existing literature describing metrics for forecast accuracy and bias, concentrating on those based on relative errors and percentage errors. Of these accuracy metrics, the mean absolute percentage error (MAPE) is one of the most common across many fields and has been widely applied in recent space science literature and we highlight the benefits and drawbacks of MAPE and proposed alternatives. We then introduce the log accuracy ratio, and derive from it two metrics: the median symmetric accuracy; and the symmetric signed percentage bias. Robust methods for estimating the spread of a multiplicative linear model using the log accuracy ratio are also presented. The developed metrics are shown to be easy to interpret, robust, and to mitigate the key drawbacks of their more widely-used counterparts based on relative errors and percentage errors. Their use is illustrated with radiation belt electron flux modeling examples.

54 ENVIRONMENTAL SCIENCES↗

A Computational Framework to Accelerate the Discovery of Perovskites for Solar Thermochemical Hydrogen Production: Identification of Gd Perovskite Oxide Redox Mediators

A high-throughput computational framework to identify novel multinary perovskite redox mediators is presented, and this framework is applied to discover the Gd-containing perovskite oxide compositions Gd 2 BB'O 6 , GdA'B 2 O 6 , and GdA'BB'O 6 that split water. The computational scheme uses a sequence of empirical approaches to evaluate the stabilities, electronic properties, and oxygen vacancy thermodynamics of these materials, including contributions to the enthalpies and entropies of reduction, ΔH TR and ΔS TR . This scheme uses the machine-learned descriptor τ to identify compositions that are likely stable as perovskites, the bond valence method to estimate the magnitude and phase of BO 6 octahedral tilting and provide accurate initial estimates of perovskite geometries, and density functional theory including magnetic- and defect-sampling to predict STCH-relevant properties. Eighty-three promising STCH candidate perovskite oxides down-selected from 4392 Gd-containing compositions are reported, three of which are referred to experimental collaborators for characterization and exhibit STCH activity. Our results demonstrate that the high-throughput computational scheme described herein—which is used to evaluate Gd-containing compositions but can be applied to any multinary perovskite oxide compositional space(s) of interest—accelerates the discovery of novel STCH active redox mediators with reasonable computational expense.

36 MATERIALS SCIENCE↗

Plasma GFAP for populational enrichment of clinical trials in preclinical Alzheimer's disease

Abstract INTRODUCTION Cognitively unimpaired (CU) amyloid beta (Aβ)+ individuals with elevated plasma glial fibrillary acidic protein (GFAP) have an increased risk of Alzheimer's disease (AD)‐related progression. We tested the utility of plasma GFAP for population enrichment CU populations in clinical trials. METHODS We estimated longitudinal progression, effect size, and costs of hypothetical clinical trials designed to test an estimated 25% drug effect on reducing tau positron emission tomography (PET) accumulation in the medial temporal lobe (MTL) and temporal neocortical region (NEO‐T). RESULTS CU GFAP+/Aβ+ individuals present an increased annual rate of change and effect size in tau PET MTL and tau PET NEO‐T compared to the other groups. An enrichment strategy selecting CU GFAP+/Aβ+ individuals would require a smaller sample size (≈ 57% reduction) and fewer Aβ PET scans (≈ 74% reduction) than trials enriched with Aβ PET alone, reducing total clinical trial costs by up to 64%. DISCUSSION Our results suggest that clinical trials focusing on preclinical AD recruiting Aβ+ individuals with elevated GFAP levels would improve cost effectiveness. Highlights Cognitively unimpaired (CU) glial fibrillary acidic protein (GFAP)+/amyloid beta (Aβ)+ shows increased changes in tau positron emission tomography (PET) . CU GFAP+/Aβ+ enriched clinical trials require a reduced sample size compared to Aβ+ only. CU GFAP+/Aβ+ enrichment reduces Aβ PET scans required and costs. CU GFAP+/Aβ+ enrichment allows the selection of individuals at early stages of the Alzheimer's disease continuum.

Neurosciences & Neurology↗

Multivariate Machine Learning Models of Nanoscale Porosity from Ultrafast NMR Relaxometry

Abstract Nanoporous materials are of great interest in many applications, such as catalysis, separation, and energy storage. The performance of these materials is closely related to their pore sizes, which are inefficient to determine through the conventional measurement of gas adsorption isotherms. Nuclear magnetic resonance (NMR) relaxometry has emerged as a technique highly sensitive to porosity in such materials. Nonetheless, streamlined methods to estimate pore size from NMR relaxometry remain elusive. Previous attempts have been hindered by inverting a time domain signal to relaxation rate distribution, and dealing with resulting parameters that vary in number, location, and magnitude. Here we invoke well‐established machine learning techniques to directly correlate time domain signals to BET surface areas for a set of metal‐organic frameworks (MOFs) imbibed with solvent at varied concentrations. We employ this series of MOFs to establish a correlation between NMR signal and surface area via partial least squares (PLS), following screening with principal component analysis, and apply the PLS model to predict surface area of various nanoporous materials. This approach offers a high‐throughput, non‐destructive way to assess porosity in c.a. one minute. We anticipate this work will contribute to the development of new materials with optimized pore sizes for various applications.

Fricke, Sophia N.↗