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At least 199 records · Page 11

Radon-222 Charcoal Canister Steady State Model Calibrations Performed in a Highly Controlled Environmental Chamber and a Natural Indoor Environment

Charcoal canisters are a common method of 222 Rn screening. The calibrations of different batches of activated charcoal used in different canister designs are typically performed in large volume controlled environmental chambers with known and controlled radon concentration, temperature, and humidity. Radon screening could be facilitated in locations without ready access to environmental chambers if canisters could be accurately calibrated and undergo quality control in less controlled environments. This study compares charcoal canister calibrations from a highly controlled radon chamber with calibrations from a basement storage area experiencing temporally varying radon. In addition, the impacts of exposure time and spectral region of interest selection on calibration accuracy are investigated by comparing calibrations calculated using three different choices. Approximately 30 mo after calibrations were completed, groups of canisters were exposed for different durations of time to investigate measurement accuracy and calibration validity over an extended time. A digital simulation of charcoal canister kinetics was also performed to establish limits on how stable radon must be in a space for equilibrium-based calibration to be performed there. Overall, the accuracy of measurements using calibrations from each space differed by less than 10% after 2 d exposure time, showing that carefully controlled conditions are not necessary for the accurate calibration of charcoal canisters. Furthermore, measurement accuracy differed by less than 2% for different spectral region selections. Accuracy improved slightly with canister exposure duration. Simulations suggest that radon instability is most tolerable near the beginning of canister calibration exposures, but this merits further experimental study.

07 ISOTOPE AND RADIATION SOURCES↗

Rotated-Droop Control for Enhanced Stability and Power Decoupling in Microgrids With Complex Line Impedances

Classical droop control in microgrids predominantly assumes inductive line impedance, which simplifies implementation but causes power coupling and steady-state errors in systems with resistive and inductive lines. This paper proposes a rotated-droop control strategy for grid-forming inverters that reformulates the power equations by incorporating the magnitude and angle of the line impedance within a rotated reference frame. This method enhances the decoupling of active and reactive power dynamics without increasing complexity or requiring communication links. A small-signal state-space model was created to capture the dynamic behavior of the system under varying impedance parameters, preserving the original droop gains by rotating the power control structure. This allows eigenvalue-based stability analysis and enhances damping and transient performance. Simulation and experimental results validated the improved power-sharing performance, faster response, and robustness of the proposed method under different impedance conditions. This approach maintains the decentralized structure of the conventional droop control while enabling greater adaptability and scalability, making it suitable for modern inverter-based microgrids with dynamic topologies.

Campo-Ossa, Daniel Dario [Univ. of Puerto Rico, Ag↗

Clouds and Convective Self-Aggregation in a Multimodel Ensemble of Radiative-Convective Equilibrium Simulations

The Radiative-Convective Equilibrium Model Intercomparison Project (RCEMIP) is an intercomparison of multiple types of numerical models configured in radiative-convective equilibrium (RCE). RCE is an idealization of the tropical atmosphere that has long been used to study basic questions in climate science. Here, we employ RCE to investigate the role that clouds and convective activity play in determining cloud feedbacks, climate sensitivity, the state of convective aggregation, and the equilibrium climate. RCEMIP is unique among intercomparisons in its inclusion of a wide range of model types, including atmospheric general circulation models (GCMs), single column models (SCMs), cloud-resolving models (CRMs), large eddy simulations (LES), and global cloud-resolving models (GCRMs). The first results are presented from the RCEMIP ensemble of more than 30 models. While there are large differences across the RCEMIP ensemble in the representation of mean profiles of temperature, humidity, and cloudiness, in a majority of models anvil clouds rise, warm, and decrease in area coverage in response to an increase in sea surface temperature (SST). Nearly all models exhibit self-aggregation in large domains and agree that self-aggregation acts to dry and warm the troposphere, reduce high cloudiness, and increase cooling to space. The degree of self-aggregation exhibits no clear tendency with warming. There is a wide range of climate sensitivities, but models with parameterized convection tend to have lower climate sensitivities than models with explicit convection. In models with parameterized convection, aggregated simulations have lower climate sensitivities than unaggregated simulations.

54 ENVIRONMENTAL SCIENCES↗

Modeling and Analysis of DC Microgrids as Stochastic Hybrid Systems

This study proposes a method of predicting the influence of random load behavior on the dynamics of dc microgrids and distribution systems. This is accomplished by combining stochastic load models and deterministic microgrid models. Together, these elements constitute a stochastic hybrid system. The resulting model enables straightforward calculation of dynamic state moments, which are used to assess the probability of desirable operating conditions. Specific consideration is given to systems based on the dual active bridge (DAB) topology. Bounds are derived for the probability of zero voltage switching (ZVS) in DAB converters. A simple example is presented to demonstrate how these bounds may be used to improve ZVS performance as an optimization problem. In conclusion, predictions of state moment dynamics and ZVS probability assessments are verified through comparisons to Monte Carlo simulations.

42 ENGINEERING↗

PAMTRA 1.0: the Passive and Active Microwave radiative TRAnsfer tool for simulating radiometer and radar measurements of the cloudy atmosphere

Forward models are a key tool to generate synthetic observations given knowledge of the atmospheric state. In this way, they are an integral part of inversion algorithms that aim to retrieve geophysical variables from observations or in data assimilation. Their application for the exploitation of the full information content of remote sensing observations becomes increasingly important when these are used to evaluate the performance of cloud-resolving models (CRMs). Herein, CRM profiles or fields provide the input to the forward model whose simulation results are subsequently compared to the observations. This paper introduces the freely available comprehensive microwave forward model PAMTRA (Passive and Active Microwave TRAnsfer), demonstrates its capabilities to simulate passive and active measurements across the microwave spectral region for upward- and downward-looking geometries, and illustrates how the forward simulations can be used to evaluate CRMs and to interpret measurements to improve our understanding of cloud processes. PAMTRA is unique as it treats passive and active radiative transfer (RT) in a consistent way with the passive forward model providing upwelling and downwelling polarized brightness temperatures and radiances for arbitrary observation angles. The active part is capable of simulating the full radar Doppler spectrum and its moments. PAMTRA is designed to be flexible with respect to instrument specifications and interfaces to many different formats of input and output, especially CRMs, spanning the range from bin-resolved microphysical output to one- and two-moment schemes, and to in situ measured hydrometeor properties. A specific highlight is the incorporation of the self-similar Rayleigh–Gans approximation (SSRGA) for both active and passive applications, which becomes especially important for the investigation of frozen hydrometeors.

54 ENVIRONMENTAL SCIENCES↗

Benchmark Modeling and Simulation of the FFTF LOFWOS Test #13 Using SAM

The Fast Flux Test Facility (FFTF) was a 400 MW thermal powered, oxide-fueled, liquid sodium cooled test reactor, built to assist development and testing of advanced fuels and materials for fast breeder reactors. In July 1986, a series of unprotected Loss of Flow Without Scram (LOFWOS) transients were performed in FFTF as part of the Passive Safety Testing (PST) program. The LOFWOS Test #13, which was initiated at 50% power and 100% flow with the pump pony motors left off, has been chosen as a benchmark case by IAEA to support collaborative efforts within international partnerships on the validation of simulation tools and models in the area of sodium fast reactor passive safety in an IAEA Coordinated Research Project (CRP), launched in October 2018. The System Analysis Module (SAM) is an advanced and modern system analysis tool under development at Argonne National Laboratory for advanced non-LWR safety analysis. It utilizes the object-oriented application framework MOOSE to leverage the modern software environment and advanced numerical methods. The capabilities of SAM are being extended to enable the transient modeling, analysis, and design of various advanced nuclear reactor systems. To participate the IAEA CRP and enhance the SAM validation base for advanced reactor transient safety analysis, benchmark simulations of the FFTF LOFWOS Test #13 are performed using the SAM code. In this first phase of the validation effort, the thermal-hydraulic behavior of the reactor system is the focus and the reactor kinetics is not considered in the SAM FFTF model. Instead, the results of Argonne’s neutronics calculations are directly used, including the power shape of the active core region and the power history during the transient. The simulation results of FFTF at steady state agreed well with the measured data from the test. During the transient, reasonably good agreement were also obtained. Future work to improve the model will focus on introducing the reactivity predictions into the model, as well as better understanding or resolving the current discrepancies with the measured data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Guide to Determining Climate Zone by County: Building America and IECC 2021 Updates

This report describes the climate zone designations used by the U.S. Department of Energy (DOE) Building America Program. The report aims to help residential building stakeholders identify the appropriate climate zone designation for each county in the United States, including Hawaii and Alaska. Identifying the correct climate zone is important for many activities including residential construction projects, code compliance, energy analysis and modeling, and other analytical activities where climate zones impact the energy and moisture performance of residential buildings. This report supersedes the previous Building America publication: Guide to Determining Climate Regions by County, published in 2010. This report reflects climate designations used by the International Code Council (ICC) in the 2021 versions of the International Energy Conservation Code (IECC), the International Residential Code (IRC), and other codes produced by ICC. The information provided here and associated data should be used for the most up-to-date information regarding climate zone designations in the United States.

2021 IECC↗

TRANSP-TGLF core predictive modeling of the JET DT baseline scenario

In recent years, an intense modeling activity has been focused on preparing and analyzing the second JET Deuterium–Tritium (D–T) experimental campaign DTE2. Among the numerous scientific outcomes of this campaign was the unique opportunity to test and validate the state of the art of modeling tools with fusion-relevant DT plasmas using the full metallic ITER-like wall in different scenarios. This work reports on the core predictive modeling of plasma density, electron and ion temperatures (n e , T e , T i ) performed using TRANSP (Pankin et al 2025 Comput. Phys. Commun. 312 109611) coupled with Trapped Gyro-Landau Fluid (TGLF)-SAT2 (Kinsey et al 2008 Phys. Plasmas 15 055908), (Staebler et al 2021 Nucl. Fusion 61 116007) for the JET D–T baseline scenario (I p = 3.5 MA, q 95 = 3, β N < 2, with pellet pacing) (Garzotti et al 2025 Plasma Phys. Control. Fusion 67 075011). The sensitivity to different input parameters, as the $\vec{E}$ x $\vec{B}$ shear parameterization and the values of the kinetic quantities at the boundary of the prediction domain (ρ = 0.85) has been assessed, identifying the confidence interval of the prediction results. In particular, the dependence of the electron density profile on the particle source parameters has been studied, identifying the ionization source as the main cause for the density gradient under-prediction obtained by TRANSP-TGLF, reported in (Hyun-Tae et al 2023 Nucl. Fusion 63 112004).

JET↗

Understanding the Electronic Structure Evolution of Epitaxial LaNi1-xFexO3 Thin Films for Water Oxidation

Rare earth nickelates including LaNiO3 are promising catalysts for water electrolysis to produce oxygen gas. Recent studies report that Fe substitution for Ni can significantly enhance the oxygen evolution reaction (OER) activity of LaNiO3. However, the role of Fe in increasing activity remains ambiguous, with potential origins both structural and electronic in nature. Here, by utilizing a series of epitaxial LaNi1-xFexO3 thin films synthesized by oxygen-assisted molecular beam epitaxy, we report that Fe substitution tunes the oxidation state of Ni in LaNi1-xFexO3 and a volcano-like OER trend is observed with x = 0.375 being the most active. Spectroscopy and ab initio modeling reveal that the high-valent Fe3+? B-site cationic species strongly increases the transition metal (TM) 3d bandwidth via Ni-O-Fe bridges and enhances the TM 3d-O 2p hybridization, boosting the OER activity. Furthermore, pH-dependent electrochemical measurements suggest that the OER on LaNi1-xFexO3 involves a lattice oxygen-mediated mechanism.

LaNiO3, Fe substitution, charge transfer, lattice ↗

GeoMicro3D: A novel numerical model for simulating the reaction process and microstructure formation of alkali-activated slag

Highlights: • The GeoMicro3D model was innovatively developed for simulating the reaction process and microstructure formation of AAS. • In GeoMicro3D, the dissolution of slag and reactions of aqueous ions are fundamentally described in the local lattice cell. • A novel approach is proposed to speed up the nucleation simulations. • GeoMicro3D was implemented and verified with the relevant experimental data and thermodynamic calculation results. For the first time, this study developed a novel model, named GeoMicro3D, to simulate the reaction process and microstructure formation of alkali-activated slag. The GeoMicro3D model consists of four modules that are designed to simulate, respectively: (i) the initial spatial distribution of real-shape slag particles in alkaline activator, (ii) the dissolution of slag and diffusion of ions via the transition state theory and lattice Boltzmann method, respectively, (iii) the spatial distribution of reaction products using a nucleation probability theory, and (iv) the chemical reactions with thermodynamic modelling. Afterwards the GeoMicro3D model was implemented and verified. The simulation results were discussed and compared with the relevant experimental data and thermodynamic calculation results using GEMS. A good agreement was found in the comparisons, showing the strong simulation capability of GeoMicro3D.

36 MATERIALS SCIENCE↗

Allosteric prediction via convolutional neural networks and protein structural and dynamical features

Allostery is the phenomenon whereby a binding event or covalent modification at one site in a protein modulates function at a distal site, thus changing a protein’s functional state. As such, it is a ubiquitous aspect of protein functional regulation. Computationally predicting allosteric states is important as part of the broader challenge of functional annotation, but it also has practical implications for drug development, as targeting an allosteric site often affords greater specificity compared with targeting an orthosteric site. This study introduces a machine learning approach to predict the allosteric functional state using the small G-protein KRas as the model system, due to its implication in many types of cancer and being well studied as a result with many x-ray crystallographic structures of KRas available with different mutations and ligands bound. Using structural and dynamical features that can be cast as images, namely interatomic distances, contact maps, covariance, and mutual information, supervised learning was performed using convolutional neural networks. Two pretrained convolutional neural network architectures, GoogLeNet and ResNet18, were fine-tuned to classify KRas into active or inactive states based on these features. Across training regimes, atomic contact maps emerged as the most effective structural feature, whereas linearized mutual information outperformed covariance in capturing dynamical correlations relevant to allostery. Models achieved significant validation accuracy, with atomic contact maps yielding up to 90% accuracy. In conclusion, the findings suggest that integrating global structural rearrangements and correlated motion patterns with deep learning can reliably predict protein allosteric states, offering a promising framework for understanding allosteric regulation and developing targeted therapeutics.

Rajeshwar T., Rajitha [Oak Ridge National Laborato↗

Band-edge Engineering to Eliminate Radiation-Induced Defect States in Perovskite Scintillators

Under radiative environments such as extended hard X- or γ-rays, degradation of scintillation performance is often due to irradiation-induced defects. To overcome the effect of deleterious defects, novel design mitigation strategies are needed to identify and design more resilient materials. The potential for band-edge engineering to eliminate the effect of radiation-induced defect states in rare-earth-doped perovskite scintillators is explored, taking Ce 3+ -doped LuAlO 3 as a model material system, using density functional theory (DFT)-based DFT + U and hybrid Heyd–Scuseria–Ernzerhof (HSE) calculations. Furthermore, from spin-polarized hybrid HSE calculations, the Ce 3+ activator ground-state 4f position is determined to be 2.81 eV above the valence band maximum in LuAlO 3 . Except for the oxygen vacancies which have a deep level inside the band gap, all other radiation-induced defects in LuAlO 3 have shallow defect states or are outside the band gap, that is, relatively far away from either the 5d 1 or the 4f Ce 3+ levels. Finally, we examine the role of Ga doping at the Al site and found that LuGaO 3 has a band gap that is more than 2 eV smaller than that of LuAlO 3 . Specifically, the lowered conduction band edge envelopes the defect gap states, eliminating their potential impact on scintillation performance and providing direct theoretical evidence for how band-edge engineering could be applied to rare-earth-doped perovskite scintillators.

36 MATERIALS SCIENCE↗

What controls the interannual variation of Hadley cell extent in the Northern Hemisphere: physical mechanism and empirical model for edge variation

Abstract The Hadley circulation is the most prominent atmospheric meridional circulation, reducing the radiatively driven equator-to-pole temperature gradient. While the Hadley cell extent varies by several degrees from year to year, the detailed dynamical mechanisms behind such variations have not been well elucidated. During the expanded phase of the Hadley cell, many regions on the periphery of the subtropics experience unfavorable climatic conditions. In this study, using ERA5 reanalysis data, we examine the physical chain of events responsible for the interannual variation of the Hadley cell edge (HCE) latitude in the Northern Hemisphere. This variation is mainly caused by changing eddy activity and wave breaking from both stationary and transient waves. In particular, we show that transient waves cause the HCE to shift poleward by increasing the eddy momentum flux divergence (EMFD) and reducing the baroclinicity over 20°–40°N, shifting the region of peak baroclinicity poleward. El Niño/La Niña and the Arctic Oscillation (AO) account for a significant portion (60%) of the interannual fluctuation of the HCE latitude. Through the poleward displacement of eddy activity, La Niña and a positive AO state are associated with the poleward shift of the HCE. The analysis of 28 CMIP5 models reveals statistical relationships between EMFD, vertical shear, and HCE latitude similar to those observed.

54 ENVIRONMENTAL SCIENCES↗

Graph-Based Prediction of Spatio-Temporal Vaccine Hesitancy From Insurance Claims Data

Growing vaccine hesitancy is contributing to the decline in immunization rates for highly contagious, vaccine-preventable childhood diseases. Therefore, there has been a significant interest in understanding how hesitancy is spreading at higher spatio-temporal resolutions, enabling more targeted interventions. Motivated by this, we study the problem of prediction of vaccine hesitancy at the ZIP Code level, referred to as the VaxHesitancy problem. A significant challenge for this problem is the lack of high-resolution data that indicates hesitancy. Here, we develop a hybrid VaxHesSTL framework that combines a Graph Neural Network (GNN) and a Recurrent Neural Network (RNN) to address the VaxHesitancy problem. The GNN uses a ZIP Code-level network to capture spatial signals from neighboring areas, while the RNN models the temporal dynamics present in the data. We train and evaluate VaxHesSTL using a large dataset, namely the All-Payer Claims Databases (APCD), for Virginia, consisting of insurance claims from over five million individuals for six years. We find that an aggregated contact network or graph, developed from a detailed activity-based population network, plays an important role in the performance of VaxHesSTL, compared to graph models based solely on spatial proximity. Experiments demonstrate that VaxHesSTL outperforms a range of state-of-the-art baselines, which rely solely on historical time series data without accounting for spatial relationships. Since hesitancy data at higher spatial resolution is often unavailable or hard to get, we incorporate an active learning approach with our VaxHesSTL framework to optimize the training set without compromising the prediction performance. We find that hesitancy data for only 18% of ZIP Codes selected by active learning allows us to forecast hesitancy for all the ZIP Codes in the Virginia.

60 APPLIED LIFE SCIENCES↗

Understanding Dynamics and Thermodynamics of ENSO and Its Complexity Simulated by E3SM and Other Climate Models

Despite the seeming success of most state-of-the-art climate models in simulating the El Niño-Southern Oscillation (ENSO), there is strong evidence that models achieve realistic levels of ENSO activity do so often for wrong reasons. This is owing to an often occurred near cancelation of large errors in terms of contributions to ENSO growth rate from coupled dynamic and thermodynamic feedback processes. Climate models remain deficient in simulating the observed ENSO’s spatial and temporal complexity that involves interplays of coupled dynamic and thermodynamic feedbacks, interactions across multiple scales, nonlinear processes in the tropical atmosphere and ocean system, biases in mean sate and physical processes, and influences external to equatorial Pacific coupled ENSO dynamics. Our proposed research aims at advancing predictive and process-level understandings of ENSO simulated in E3SM and other climate models under current and future climate conditions with two main objectives: (i) better understanding the aforementioned broad range interactive processes and sources that control fundamental properties of ENSO in E3SM and CIMP6 outputs as well as in observational (reanalysis) data sets, using a hierarchical of coupled dynamical frameworks consisting of theoretical analysis, intermediate complexity modeling, and coupled dynamic diagnostics; (ii) to use this understanding to explore pathways towards improving E3SM’s capability of simulating ENSO and its complexity. More specifically, we will focus on four main thrusts of research: (1) ENSO’s dynamic and thermodynamic feedbacks; (2) the across-scale interactions of ENSO with annual cycle and MJO/WWB/TIW (Madden Julian Oscillation/Westerly Wind Burst/Tropical Instability Wave) activity; (3) key nonlinear processes of ENSO involving atmospheric convective thresholds, nonlinear ocean dynamic heating, and thermocline outcropping; and (4) the impacts of climate mean-state biases/changes and perturbed physical processes on simulated ENSO and its complexity.

54 ENVIRONMENTAL SCIENCES↗

A hybrid numerical and machine learning framework for evaluating the performance of a 780 cm 2 aqueous organic redox flow battery

Aqueous organic redox flow battery (AORFB) is a promising cost-competitive technology for large-scale energy storage. Among existing work, the dihydroxyphenazine (DHP)-based AORFB has demonstrated high energy density and low capacity degradation in 10 cm2 cells during lab tests. However, its commercial-scale performance in more complex environments remains unknown, posing a barrier for commercialization. To address this gap, this work presents a comprehensive performance evaluation of a 780 cm 2 DHP-based AORFB by combining physics-based numerical model, machine learning (ML)-based surrogate models, and ML-derived sensitivity quantification. Specifically, we first select 12 key battery parameters that include 10 physicochemical quantities and 2 operation quantities, then select 6 performance metrics that include energy efficiency (EE), discharging capacity, charging energy, and power losses due to concentration, activation, and ohmic over-potentials. With such selection, 12800 combinations of the 12 parameters are subsequently generated using the Latin Hypercube Sampling method. These combinations, together with 38 pre-defined State of Charge, are then integrated to a validated AORFB model developed in COMSOL to compute the performance metrics. With both input parameters and performance metrics, 60 deep neural network (DNN) surrogate models are then trained to approximate the relationship between the 10 physicochemical quantities and 6 performance metrics at each flow rate and current density. Sensitivity scores are then calculated based on the DNN models. Two additional sensitivity analysis tools, i.e., MARS, and SHAP, are also used to cross-validate the sensitivity scores from the DNN. The results demonstrate that 1) the standard potential ranks the first in controlling EE and charging energy, 2) the membrane conductivity is most critical for power loss and EE, and 3) specific area and reaction rate control activation power loss.

25 ENERGY STORAGE↗

Solid-to-Fluid Radiative Heat Transfer Modeling for System Analysis Module

System Analysis Module (SAM) is a system-level thermal hydraulics code being developed at Argonne National Laboratory for advanced nuclear reactor analysis. In addition to a wide range of interests from the advanced reactor design community, SAM has also been adopted by the United States Nuclear Regulatory Commission's suite of codes purposed for advanced reactor licensing. Nevertheless, the code is still under active development and new capabilities are being added to address various modeling and simulation challenges for advanced reactor analysis. One such phenomenon important to the thermal behavior of some advanced reactor concepts is radiative heat transfer (radHT). Conditions, such as high temperatures and long optical paths, increase the radiative contributions from solids and coolants alike. This paper discusses the development of radHT modeling in SAM and describes the new capabilities provided for thermal analysis. Depending on the geometry and temperatures of the system at hand, as well as the coolant in question, thermal transfer due to thermal radiation will vary dramatically. Therefore, the ability to model variable radiative systems was maintained as a priority during development of SAM radHT modeling. This newly developed simulation feature provides a flexible solid-to-fluid radiative heat transfer framework necessary for SAM to perform accurate analysis for advanced reactor designs. Test cases are also presented and shown to match analytical solutions, which demonstrate the radHT model's efficacy.

Radiative heat transfer↗

Advancing the Performance of Lithium-Rich Oxides in Cooperation with Inherent Complexities: Engineering Domain Structure

The nanodomain structure of lithium- and manganese-rich, composite cathode materials has been systematically altered through synthesis conditions while keeping larger-scale morphological differences to a minimum. Clear changes in electrochemical performance across the samples studied are observed, especially with respect to the anomalous impedance at low states-of-charge. Atomic-scale modeling, coupled to electrochemical measurements and physical characterization, reveals the local consequences of the high-voltage activation charge process as a function of specific domain structures. Furthermore, the results explain the influence of different postactivation structures on the insertion of Li-ions and the associated impedance during discharge. This work adds to our series of studies on lithium- and manganese-rich oxides, demonstrating that the inherent performance of LMRs can be greatly enhanced through rational, highly controlled synthetic strategies based on an understanding of synthesis–structure–property relationships across length scales.

25 ENERGY STORAGE↗