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Macroscopic modeling of gas permeability in hierarchical micro/nanoporous media: A unified characterization of rarefaction using Klinkenberg theory and equivalent diameter

Estimating gas transport through a hierarchical micro/nanoporous system is challenging due to non-equilibrium gas dynamics. The primary difficulty lies in determining the rarefaction level, because identifying a representative flow dimension in a complex porous system with multiple pore scales is not straightforward. Our study performed a pore-level analysis for gas permeability in dual-scale porous media with varying porosity, throat size, and secondary pore size under different rarefaction conditions. We found that secondary porosity negatively affects permeability due to increased friction forces, with this influence growing as the secondary pore size and porosity increase until the secondary pore becomes comparable to the throat. However, rarefaction reduces the effects of secondary pores due to boundary slip. Traditional Knudsen number (Kn) calculations based on Darcy-defined height failed to accurately describe the rarefaction effects on gas permeability. Instead, we introduced an equivalent diameter to calculate the Kn, which provided an accurate normalization of apparent gas permeability independent of pore geometry. Furthermore, the extended Kozeny–Carman–Klinkenberg model developed in our previous study successfully yielded a macroscopic model for apparent gas permeability in hierarchical micro/nanoporous systems as a function of the traditional Darcy height and porosity.

04 OIL SHALES AND TAR SANDS

First multi-institutional systematic comparison of the neutron ambient dose equivalent produced by proton therapy systems

Objective. Isochronous cyclotrons, synchrocyclotrons, and synchrotrons are used to accelerate protons for proton therapy. An accurate measurement of neutron doses generated by these accelerators and associated delivery systems and its clinical relevance requires systematic protocols and proper neutron dosimetry for a meaningful assessment. We present the first comprehensive comparison of neutron ambient dose equivalent (H*(10)) produced by clinically operational proton therapy systems. Approach. Treatment plans with 10 cm modulation-depth and ranges of 10 cm (R10M10) and 25 cm (R25M10) were created to cover a 10 × 10 × 10 cm 3 water target. The pencil beam scanning proton therapy machines studied were: two gantry-mounted synchrocyclotrons (Hyperscan, Mevion, half-gantry), two isochronous cyclotrons (ProBeam, Varian, full-gantry), one isochronous cyclotron (Proteus, IBA, full-gantry), and two synchrotrons (PROBEAT, Hitachi, full- and half-gantry). Proton beams were delivered to 30 × 30 × 40 cm 3 plastic water phantoms. WENDI-II and LUPIN-BF3-NP neutron rem-meters were positioned at three angles (0°, 45°, 90°) relative to the beam direction to measure the neutron H*(10) at distances between 50–300 cm from the isocenter. Main results. H*(10) showed dependence on beam energy, machine type, and measurement location. The highest reading was for the gantry-mounted synchrocyclotron, whereas other systems produced approximately comparable neutron doses. In all cases, the H*(10) reduced with distance from the isocenter. The H*(10) drop at 2 m distance compared to that at 0.5 m was a factor of ∼5 for the gantry-mounted synchrocyclotron whereas in other systems the decrease was a factor of 10. The WENDI-II device suffered from dead-time-associated under-estimation of the dose by a factor of ∼2–3 under the synchrocyclotron beam due to its high dose-per-pulse. However, WENDI-II and LUPIN-BF3-NP results were within reasonable agreement in isochronous cyclotron and synchrotron beams, indicating that both devices are suitable for those systems. Significance. Neutron H*(10) is dependent on various parameters including beam energy, measurement location, as well as machine design. Caution must be exercised in choosing the appropriate neutron-dose-measurement device to be used for low-duty-factor, particularly in high-instantaneous-rate proton delivery systems. By delivering the same volumetric proton dose across different machines, this work provides a benchmark for inter-system comparisons and serves as a foundation for future studies.

LUPIN

Large-signal Stability Analysis of Grid-forming Inverters with Equivalent-circuit Models

Here, this paper proposes an energy function-based direct method for large-signal stability assessment of grid-forming (GFM) inverters leveraging an equivalent-circuit representation of all involved control- and physical-layer dynamics. Three different primary controls, a standard inner-current outer-voltage cascaded-control architecture, output LCL filter, and reference-current saturation limiting are featured in the modeling and analysis framework. A composite energy function for the GFM inverter is obtained by summing up individual energy contributions gleaned from the circuit representation. The approach can readily be generalized to different primary controls, output-filter arrangements, and current limiters since it is based on a circuit-theoretic foundation. Numerical simulations validate the efficacy of the approach in estimating the critical clearing time following a large-signal disturbance.

24 POWER TRANSMISSION AND DISTRIBUTION

Electrochemical Modeling of PID Leakage Current of PV Modules: Steady-State Current, Transient Current, and RC-Equivalent Circuit

Potential-induced degradation (PID) remains a significant reliability concern for photovoltaic (PV) modules, arising when a voltage difference between the module frame and the solar cells drives unintended leakage current through the glass-encapsulant stack. Although PID ultimately manifests as PID-s, PID-p, or PID-c, the underlying behavior of the leakage current-its magnitude and time dependence-requires clearer electrochemical interpretation. Traditional explanations attribute the initial transient current to bulk capacitive elements of the glass, encapsulant, and antireflection coatings, and the steady-state current according to their effective ohmic resistance. More recent studies, however, indicate that electrochemical charge-transfer processes at the encapsulant-metallization interface can play a dominant role in defining the leakage-current path. This paper develops a unified electrochemical framework for modeling PID leakage current. First, an RC-equivalent circuit is formulated by combining conventional RC elements with a Randles-type interface to capture transient leakage current through double-layer capacitance and faradaic processes at ionic-electronic boundaries. Second, the steady-state current-voltage behavior is explained using a linearized Butler-Volmer relationship, showing that the measured ohmic response corresponds to the low-overpotential limit of charge-transfer kinetics. Analytical results demonstrate that, for typical module materials-3.2-mm soda-lime glass and 0.45-mm encapsulant-the dominant modulators to PID leakage current are the glass surface resistance (under dry-surface conditions), the glass bulk capacitance, and the encapsulant resistance (under wet-surface conditions), with soda lime glass surface and EVA/POE encapsulant resistances primarily governing steady-state current. The proposed electrochemical model is validated against measured leakage-current data, showing good agreement in both the magnitude and the time-dependent evolution of PID leakage current.

14 SOLAR ENERGY

Active control of laser beam pointing for the Zettawatt-Equivalent Ultrashort pulse laser System: a proof-of-principle study with 16-inch optics

We present a proof-of-principle study of active beam-pointing control for the Zettawatt-Equivalent Ultrashort pulse laser System (ZEUS) using a piezo-actuated 16-inch mirror. To the best of our knowledge, this is the largest actively controlled mirror reported in a high-power laser system. A simple proportional feedback control was implemented based on a field-programmable gate array, which reduced the standard deviation of beam-pointing fluctuations by 91% to 0.075 μrad in the horizontal direction and by 78% to 0.25 μrad in the vertical direction. We also demonstrated the elimination of long-term pointing jitter caused by temperature drift using the same apparatus.

laser pointing control

Semiconducting Zn x Mo 3 S 13 -GO Chalcocarbogel: A High-Capacity and Stable Sulfur-Equivalent Conversion-Based Electrode for Lithium-Ion Batteries

Lithium–sulfur batteries with a sulfur electrode offer a theoretical capacity of ∼1672 mAh g –1 , but rapid capacity loss mainly constrains their practical application. This work introduces a semiconducting and amorphous Zn x Mo 3 S 13 -GO (x = 0.5) chalcocarbogel sulfur-equivalent electrode with superior capacity and stability for lithium-ion batteries (LIBs). The Zn x Mo 3 S 13 -GO is synthesized in solution under ambient conditions, and its local structure contains S–S, M-Q (M = Mo, Zn; Q = S, O), C–S, and Mo–Mo bonding motifs with Mo coordination environment closely related to Mo 3 S 13 anions, as determined by X-ray photoelectron spectroscopy, synchrotron X-ray scattering, X-ray absorption spectroscopy, and ab initio molecular dynamics simulations. The Li/Zn x Mo 3 S 13 -GO cell offers an initial discharge capacity of 1019 mAh g –1 at a rate of C/3. After the activation cycles, the Li/Zn x Mo 3 S 13 -GO cell demonstrates good cycling stability, retaining a discharge capacity of 519.4 mAh g –1 after 250 cycles with ∼99.98% Coulombic efficiency and excellent rate capabilities. Moreover, it provides an initial discharge capacity of ∼574 mAh g –1 and maintains a retention capacity of 279 mAh g –1 at 1C after 625 cycles. The Lewis acidic Zn 2+ ion enhances the Lewis basic polysulfide anchoring ability and reduces the dissolution of polysulfides produced during the redox process through Zn–S covalent interaction, while the semiconducting and amorphous structure of the chalcocarbogel increases the electrical and ionic conductivity. Furthermore, this work highlights chalcocarbogels’ potential for developing high-capacity and stable electrodes for LIBs.

25 ENERGY STORAGE

Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties

The chemical properties of oils are vital in the design of microemulsion systems. The hydrophilic–lipophilic difference equation used to predict microemulsions’ phase behavior expresses the oils’ physiochemical properties as the equivalent alkane carbon number (EACN). The experimental determination of EACN requires knowledge of the temperature dependence of the microemulsion system and the effects of different surfactant concentrations. Thus, the experimental determination is time-intensive and tedious, requiring days to months for proper separations. Furthermore, the experiments require high purity of chemicals because microemulsions are sensitive to impurities. Our work focuses on the quick and reliable predictions of the EACN with machine learning (ML) models. Due to the immaturity of ML chemical predictions, we compare three graph neural networks (GNNs) and a gradient-boosted tree algorithm, known as XGBoost. The GNNs use the molecular structures represented as simplified molecular-input line-entry system (SMILES) codes for the initial input, which allows us to assess whether geometry optimization is necessary for reliable results. The XGBoost model also begins with the SMILES representations of the molecules but uses molecular descriptors instead of geometry optimizations. As a result, the best model tested (crystal graph convolutional neural network with Merck molecular force field-94) has an error of 1.15 EACN units of the true EACN for unknown data with the errors skewed toward zero and an R² score of 0.9

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Progress toward hydro-equivalent ignition in OMEGA direct-drive DT-layered implosions

Considerable progress has been made in deuterium-tritium-layered implosion experiments on the OMEGA Laser System, bringing the prospects for thermonuclear ignition in direct-drive configurations with megajoule-class lasers closer to reality. Doing so has required navigating the balance between improved 1D performance and multidimensional stability. Using statistical modeling based on over 350 cryogenic implosions to identify various degradation mechanisms, and combined with multidimensional simulations and experimental techniques such as target offsets to combat residual flows, core conditions have repeatably been achieved that extrapolate to the burning-plasma state when scaled to 2.15 MJ of symmetric laser illumination. Using high implosion velocities (⁠> 450 km/s) and moderately high adiabats (⁠~5⁠), these experiments produced record-high scaled Lawson parameters in direct drive equal to 89 ± 2% of that required for ignition with expected yields of up to 1.5 ± 0.2 MJ. To improve these results still further, focused physics studies are performed to improve physics understanding and identify routes to even greater performance. Recent studies include investigations into the impact of mounting features, laser imprint, reduced fuel temperatures, and greater on-target intensities through subscale experiments. This manuscript gives a summary of the cryogenic direct-drive program on the OMEGA laser, including routes taken to achieve the current best performance, the status of recent focused physics investigations, and future designs—such as target solutions to laser imprint and reducing vapor density to increase convergence—that are expected lead to the demonstration of hydro-equivalent ignition on OMEGA.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Radiofrequency sheath rectification on WEST: application of the sheath-equivalent dielectric layer technique in tokamak geometry *

Radiofrequency sheath rectification is a phenomenon relevant to the operation of Ion Cyclotron Range of Frequencies (ICRFs) actuators in tokamaks. Techniques to model the sheath rectification on 3D ICRF antenna geometries have only recently become available (Shiraiw et al 2023 Nucl. Fusion 63 026024; Beers et al 2021 Phys. Plasmas 28 093503). In this work, we apply the 'sheath-equivalent dielectric layer' technique, used previously only on linear devices (Beers et al 2021 Phys. Plasmas 28 103508), in tokamak geometry, computing rectified sheath potentials on the WEST ICRF antenna. Advancing the state of the art in sheath rectification modeling, we compute the sheath potentials not just on the limiters, but also on the Faraday Screen bars. The calculations show a peak rectified DC potential of 300 V on the limiters and 500 V on the Faraday screen. Assuming a typical sputtering yield curve, the RF sheath rectification increases the sputtering yield from the limiters by a factor of 2.6 w.r.t. the sputtering due to the non-rectified thermal sheath.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Evaluating the impact of anatomical and physiological variability on human equivalent doses using PBPK models

Abstract Addressing human anatomical and physiological variability is a crucial component of human health risk assessment of chemicals. Experts have recommended probabilistic chemical risk assessment paradigms in which distributional adjustment factors are used to account for various sources of uncertainty and variability, including variability in the pharmacokinetic behavior of a given substance in different humans. In practice, convenient assumptions about the distribution forms of adjustment factors and human equivalent doses (HEDs) are often used. Parameters such as tissue volumes and blood flows are likewise often assumed to be lognormally or normally distributed without evaluating empirical data for consistency with these forms. In this work, we performed dosimetric extrapolations using physiologically based pharmacokinetic (PBPK) models for dichloromethane (DCM) and chloroform that incorporate uncertainty and variability to determine if the HEDs associated with such extrapolations are approximately lognormal and how they depend on the underlying distribution shapes chosen to represent model parameters. We accounted for uncertainty and variability in PBPK model parameters by randomly drawing their values from a variety of distribution types. We then performed reverse dosimetry to calculate HEDs based on animal points of departure for each set of sampled parameters. Corresponding samples of HEDs were tested to determine the impact of input parameter distributions on their central tendencies, extreme percentiles, and degree of conformance to lognormality. This work demonstrates that the measurable attributes of human variability should be considered more carefully and that generalized assumptions about parameter distribution shapes may lead to inaccurate estimates of extreme percentiles of HEDs.

Toxicology

Diamond of infrared equivalences in abelian gauge theories

We demonstrate a tree-level equivalence between four distinct infrared objects in (d+2)-dimensional Abelian gauge theories. These are (i) the large gauge charge Q ϵ where the function ϵ on the sphere parametrizing large gauge transformations is identified with the Goldstone mode θ of spontaneously broken large gauge symmetry; (ii) the soft effective action that captures the dynamics of the soft and Goldstone modes; (iii) the edge mode action with Neumann boundary conditions; and (iv) the Wilson line dressing of a scattering amplitude, including a novel dressing for soft photons, which have local charge distributions despite having vanishing global charge. The promotion of the large gauge parameter to the dynamical Goldstone and the novel dressing of soft gauge particles give rise to intriguing possibilities for the future study of infrared dynamics of gauge theories and gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC

A Machine Learning based Approach of Estimating Equivalent Circuit Model Parameters at Different SoCs of Li-ion Batteries from Voltage Relaxation

Abstract: In this study, an approach of estimating the equivalent circuit model (ECM) parameters for Li-ion batteries (LIBs) is proposed based on the voltage value at different intervals while relaxing the LIB after discharge. The typical approach for estimating ECM parameters of a LIB is to conduct electrochemical impedance spectroscopy (EIS) measurements at different frequencies and fit them to a predefined circuit model, which requires additional measuring arrangements and specialized devices. The proposed methodology utilizes four different voltages at 0s, 60s, 360s, and 1800s alongside the specific state of charge (SoC) value for a specific constant discharge current value of ~1C until the relaxation stage to train and evaluate three regression-based machine learning models— Support Vector Regression (SVR), Extreme Gradient Boosting (XGBoost), and Gaussian Process Regression (GPR)—for estimating the ECM parameters of the selected model. Bayesian optimization is employed for hyperparameter tuning to achieve optimal performance for all the regressor models, among which, the GPR provided the best performance with the root-mean-squared error (RMSE) of less than 4x10-4 on average for the resistive components and less than 0.27 for capacitive components with excellent R2 scores. The simplicity of the approach enables it to eliminate the need for sophisticated measuring equipment and computation power.

Sagar, Md. Samiul [The University of Alabama (UA)]

A Two-Dimensional Non-Linear Magnetic Equivalent Circuit Model to Facilitate the Preliminary Design of a Normal Conducting Quadrupole

Normal conducting quadrupoles have been used to focus charged particle beams in synchrotrons, beam transfer lines, medical linacs, etc. for a long time. Optimization techniques based on analytical expressions combined with the use of a numerical field analysis tool exist in the literature for the design of an optimal pole tip shape. However, the initial shape and dimensions of the remaining yoke (including the pole itself and yoke base that act as the return path) are usually less well defined. This article discusses a design methodology for a normal conducting quadrupole based on a two-dimensional magnetic equivalent circuit. Here, this approach considers the geometry of the entire magnet and the non-linear behavior of the yoke material, thereby eliminating the initial iterations. The design outcome of this exercise serves as a competent starting point and can then be used to refine the pole tip, pole taper, yoke size, and add other geometrical features to achieve the required field quality, gradient, coil considerations, etc. by employing a finite element analysis tool. An example design study to demonstrate the proposed methodology is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS

thevenin: An Equivalent Circuit Modeling Package [SWR-24-132]

This package is a wrapper for the well-known Thevenin equivalent circuit model for simulating battery behavior with a focus on ease of use. The model is comprised of a single series resistor followed by any number of parallel RC pairs. The package includes an intuitive "experiment" interface, which simplifies the programming of constant or dynamic current, voltage, and/or power-driven loads, making it ideal for a wide range of applications, from basic tests to complex simulations. It also supports state-of-charge (SOC) and temperature-dependent properties, allowing the model to be more easily calibrated against real cells.

Randall, Corey

Comparisons of Montane Snow Water Equivalent Projections: Calculating Total Snow Mass in Regions with Projection Agreement and Divergence in the Western United States

Montane snowpack is a vital source of water in the western United States. Here, we use a large-ensemble approach to evaluate the agreement across 124 snow water equivalent (SWE) projections with statistically downscaled forcing between end-of-century (2076–95) and early twenty-first century (2106–35) periods. Comparisons were performed on dates corresponding with the end of winter (15 April) and midspring snowmelt (15 May) in five western U.S. domains. Using 1) the percent change to end-of-century SWE across different ensembles of snow projections and 2) the shift between early twenty-first century and end-of-century SWE distributions for each snow projection, we identified relationships between projections that were consistent across each domain. In low to midelevations, end-of-century SWE decreases were 48% and larger on 15 April. These regions had projected changes to SWE that were both high confidence and in relative agreement across projections. Despite this, the majority of 15 April SWE volume existed in higher elevations where the magnitude and direction (positive or negative) of SWE changes were most uncertain. The results of this study show that large-ensemble approaches can be used to measure coherence between snow projections and identify 1) the highest confidence changes to future snow water resources and 2) the locations and periods where and when improvements to snow projections would most benefit estimates of future snow water resources.

Climate models

Surface Quantitative Precipitation Estimates (SQUIRE) of Snow Water Equivalent from the Surface Atmospheric Integrated Field Laboratory

The upper Colorado River basin is the primary source of water for 40 million people. With declining snowpack in the basin, forecasting hydrological budgets in the Southwest United States is more important than ever. However, due in part, to a lack of reliable observations of precipitation in complex terrain, hydrological models struggle to assess and forecast snowpack snow water equivalent (SWE) in the upper Colorado River basin (UCRB). Therefore, the need for more reliable SWE forecasts in the UCRB motivated the U.S. Department of Energy Atmospheric Radiation Measurement Facility’s Surface Atmospheric Integrated Field Laboratory (SAIL) that occurred from June 2021 to June 2023. During SAIL, the X-band precipitation radar from Colorado State University conducted volume scans sampling the precipitation properties over the UCRB. The ARM facility developed a gridded Surface Quantitative Precipitation Estimates (SQUIRE) product from the radar observations. To do this, various daily SWE estimates from radar using the radar reflectivity factor Z e and specific differential phase K dp were compared against ground-based precipitation gauges. SWE in precipitation calculated from Wolfe and Snider’s S–Z e estimator was in best agreement with the rain gauges for the days when SWE < 12 mm. For days with SWE > 12 mm, the WSR-88D Intermountain West relationship had the best agreement with the precipitation gauges. Airborne snow depth observations show that SQUIRE captures regions of orographic enhancement in the mountains to the west and northwest of the SAIL study area, indicating that the scientific community should focus on understanding and ultimately simulating orographic atmospheric precipitation processes to improve UCRB snowpack SWE assessment and forecasting.

Hydrology

Report on the Integration of Experimental and Modeling Data for Initial Equivalence Study of Mechanical Performance in Irradiated LPBF 316 Stainless Steel

To ensure the rapid development, deployment, and use of advanced nuclear technologies, faster qualification approaches are needed. Typically, the primary pathway uses traditional data packages consistent with the American Society of Mechanical Engineers Boiler and Pressure Vessel Code, which does not consider the environmental effects the material will experience such as corrosion and radiation damage. Examining radiation effects requires a significant amount of space in US facilities at the Advanced Test Reactor and the High Flux Isotope Reactor (HFIR) and suffers from natural gradients in temperature and neutron flux profiles. Ion irradiation may enable rapid assessment of radiation-induced damage to a material and is proposed as part of an accelerated materials qualification framework through the Advanced Materials and Manufacturing Technologies program. To enhance the utility of ion irradiation as an examination tool, this report provides the initial assessment of engineering-relevant properties of microstructures produced from ion irradiation in the near-surface volume. Nanoindentation, Vickers hardness, and known tensile properties were brought together with simple mathematical models and experimental data for an initial equivalence study of the mechanical performance of irradiated laser powder bed fusion (LPBF) 316 stainless steels across length scales. Direct observation of the calculated ion irradiation yield stress and measured neutron irradiation yield stress at 2 dpa showed that both datasets exhibit the same trend with irradiation temperature and overlap within an acceptable band of stress values. Ion irradiations at 10 dpa serve as a prediction of properties to compare to postirradiation examination of HFIR-irradiated LPBF 316H further in the program. This work is a significant demonstration of the Licensing Approach with Ions and Neutrons, which uses ion irradiations to generate mechanical property information more rapidly than through neutron irradiations.

36 MATERIALS SCIENCE

Equivalent equilibrium ion distributions in ion sources and beams

Ion sources and ion beams often contain ions of more than one charge-to-mass ratio, due to the presence of multiple ionization states and/or multiple atomic and molecular ion species in the source. We show that, under certain conditions, analysis of these systems can be simplified using the notion of “equivalent equilibrium ion distributions” (EEIDs). These distributions have identical ion trajectories, space-charge distributions, and electric-field distributions, but can be composed of ion species with arbitrary charge-to-mass ratios. We use this result to obtain multi-species generalizations for the perveance of an ion diode, which relates the diode voltage to the extracted beam current, and for the perveance of a drifting ion beam, which determines the axial length-scale for beam expansion due to the self-electric field. Applied to a quasi-neutral plasma ion source containing cold ions and hot electrons, we find that the location of the beam-plasma interface (meniscus), where ions are extracted from the plasma, depends on the electron density and ion energy per unit charge at the interface, independent of the ion composition. For certain types of numerical simulations, EEIDs allow one to calculate the beam optics of an intense multi-species ion source by doing a simulation for a single ion species with an artificial charge-to-mass ratio chosen to minimize computation time. We illustrate these results using the 3D particle-in-cell, finite-element code Aleph. The simulations show how ions in a plasma source self-consistently accelerate to the supersonic speed needed for steady, radially expanding flow. Multi-species equilibria are subject to streaming instabilities because, while the different species have the same kinetic energy per unit charge, their velocities scale with the square root of the charge-to-mass ratio. The simulations show that a strong ion streaming instability can occur in a multi-species plasma ion source.

74 ATOMIC AND MOLECULAR PHYSICS