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At least 541 records · Page 30

Application of low dissipation and dispersion Runge-Kutta schemes to benchmark problems in computational aeroacoustics

We investigate accurate and efficient time advancing methods for computational aeroacoustics, where non-dissipative and non-dispersive properties are of critical importance. Our analysis pertains to the application of Runge-Kutta methods to high-order finite difference discretization. In many CFD applications, multi-stage Runge-Kutta schemes have often been favored for their low storage requirements and relatively large stability limits. For computing acoustic waves, however, the stability consideration alone is not sufficient, since the Runge-Kutta schemes entail both dissipation and dispersion errors. The time step is now limited by the tolerable dissipation and dispersion errors in the computation. In the present paper, it is shown that if the traditional Runge-Kutta schemes are used for time advancing in acoustic problems, time steps greatly smaller than that allowed by the stability limit are necessary. Low Dissipation and Dispersion Runge-Kutta (LDDRK) schemes are proposed, based on an optimization that minimizes the dissipation and dispersion errors for wave propagation. Optimizations of both single-step and two-step alternating schemes are considered. The proposed LDDRK schemes are remarkably more efficient than the classical Runge-Kutta schemes for acoustic computations. Numerical results of each Category of the Benchmark Problems are presented. Moreover, low storage implementations of the optimized schemes are discussed. Special issues of implementing numerical boundary conditions in the LDDRK schemes are also addressed.

Hu, F. Q.↗

PMT-004 Validation Testing for Thermal Scattering Laws and Some Interesting Temperature-Dependent Implications [Slides]

This presentation finds that PMT-004 has four new benchmark cases highly sensitive to PE TSL (2 cases) and PMMA TSL (2 Cases). Additionally discovered was that the PE cases were well predicted using MCNP6.2 and ENDF/B-VIII.0. PMMA cases overpredicted by approximately 0.6-0.7% in k eff likely due to the lack of integral benchmarks sensitive to PMMA. The NCSU ENDF/B-VIII.1 PMMA TSL is an improvement over VIII.0. This was Accepted at last ICSBEP meeting pending comment resolution, should be published in 2024 version of the Handbook. It was found that temperature had a large impact on reactivity of the critical configuration. This has Implications for validation work for thermal cases- need to adjust TSL data to correct temperature as it can have hundreds of pcm effects for a few °C. Future thermal experiments should try and measure reactivity at multiple temperatures to add in data testing and benchmark adjustment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

High-performance and high-fidelity Monte Carlo solutions to the BEAVRS benchmark

The BEAVRS (Benchmark for Evaluation and Validation of Reactor Simulation) benchmark is solved by PRAGMA, the GPU-based continuous energy Monte Carlo code. The resulting solutions are comprised of the detailed simulation results of two cycles, each of which consists of the zero power physics test (ZPPT) and the core depletion calculations. The ZPPT consists of characteristic parameters, such as critical boron concentration (CBC), control rod bank worth, isothermal temperature coefficients, and assembly-wise detector signal, which are compared with measured data provided by the benchmark administration. The core depletion calculations were performed for both the hot full power and the load follow modes, and the comparison was made with the measured or deduced CBCs and assembly-wise detector signals. In the load follow calculations, the operating power history was approximately applied to simulate the real operation as closely as possible. PRAGMA performed the various calculations with a tremendous number of histories ranging up to hundreds of millions per cycle, exploiting GPUs' massively parallel performance. The load follow run time was shorter than 16 hours on a single rack of computing nodes mounded with 24 gaming GPUs with a remarkable agreement with the measurements for most comparisons. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Multiphysics Modeling of Microreactors with NEAMS codes, and Validation Based on KRUSTY Reactivity Insertion

The NEAMS Multiphysics Applications team continues to assess code usability and functionality for microreactor design and safety analyses, while demonstrating that NEAMS tools capture both steady-state and transient behavior across distinct microreactor concepts. In FY2025, the team advanced full-core, high-fidelity, multiphysics models that solve more complex problems and strengthen verification/validation for several microreactor systems: heat-pipe microreactor (HPMR), gas-cooled microreactor (GCMR), and the KRUSTY experiment. These models employ the MOOSE MultiApp/Transfers architecture with Griffin for neutronics, BISON for heat conduction/thermomechanics, Sockeye for heat pipes, SAM/THM for coolant channels and loops, and SWIFT for hydride behavior, with meshes generated via the MOOSE Reactor Module. The graphite models available in the Grizzly code were also investigated for future analyses. For the HPMR, a Na-HPMR variant was constructed to align with recently validated heat-pipe experiments and Sockeye’s LCVF capability, enabling mechanistic heat-pipe transients and startup modeling. The Na-HPMR will serve as the primary model for HPMR investigations in upcoming tasks. The load-following and single heat-pipe failure scenarios (Griffin/BISON/Sockeye), which were previously modeled for the K-HPMR, were replicated for the Na-HPMR, showing strong negative temperature feedback and highly localized thermal effects, respectively, while the startup case captured vapor-front progression and heat-removal activation. Solid mechanics was added to the previously built K-HPMR full-core model in BISON, showing minimal impact on steady-state reactivity yet enabling stress-field predictions that prepare the path for full-core TRISO performance analyses. For the GCMR, automated steady-state and four transient scenarios were executed using Griffin/BISON/SAM/SWIFT. Results confirm robust inherent safety: power collapses promptly in loss-of-cooling events, the inlet-temperature drop settles to a new equilibrium, and a single-channel blockage yields only a ~30 K local fuel-temperature rise with <0.4% power decrease. SWIFT-predicted hydrogen redistribution affects reactivity during both steady-state and transient conditions, underscoring its importance. A Brayton-cycle balance of plant (BOP) model in SAM/THM demonstrated stable startup behavior, and xenon-driven reactivity during load following was analyzed. To improve TRISO-compact temperature fidelity, a fast multiscale Heat Source Decomposition (HSD) treatment was implemented. Against heterogeneous benchmarks, HSD reduces underprediction of kernel temperatures and lowers predicted peak powers in reactivity-insertion transients compared to previous homogenized models. KRUSTY warm-critical validation progressed from FY2024 baselines: the 15Ȼ insertion shows excellent agreement in peak power (~2% high) and temperature trends, and the 30Ȼ case was automated via a feedback controller that maintained power near 3 kW for ~150 s with close agreement to data. The successful modeling of the warm critical tests has laid a strong foundation for simulating more complex nuclear system tests in the years ahead. Throughout FY2025, developer feedback was provided (e.g., MOOSE batch mesh generation, distributed pre-split meshes, Griffin sweeper on displaced meshes), several new models were contributed to the Virtual Test Bed, and an OECD-NEA WPRS multiphysics benchmark based on the HPMR was initiated to enable broader cross-comparison and best-practice development with the nuclear community at large.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

IER-501 CED-3b: Experiment Execution Summary for the Pulsed-Neutron Die-Away Experimental Testbed for Thermal Scattering Law Benchmarks (PNDA)

This report summarizes the experiments performed for IER-501, a testbed for pulsed-neutron die-away (PNDA) experiments at Lawrence Livermore National Laboratory (LLNL). The PNDA experiments were conducted in two separate two-day campaigns: one campaign for high-density polyethylene and another for Lucite. All experiments were performed at LLNL. They will become high-quality benchmarks that serve to optimize and validate thermal neutron scattering laws (TSLs), which are high-priority nuclear data for the Department of Energy’s Nuclear Criticality Safety Program (NCSP). The report presents the PNDA design and its equipment, and it documents the experimental die-away curves. It presents the characterization measurements that have been performed to-date. Importantly, mass spectrometry measurements to determine sample impurities were not yet completed. These will be included in the final benchmark. The report gives the fitted decay constants for the die-away curves of each target sample. It also provides the data for the die-away curves in the appendices. The HDPE experiments examined twelve targets of varying size. The Lucite measurements included ten targets of varying size.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Sensitivity Studies, Gap Analysis, and Benchmark Experiment Optimization for Reactor Applications

In regards to nuclear data, some reactor applications may lack validation experiments, which reduces confidence in predicted results. This is especially true for emerging advanced reactor, micro reactor, and Accelerator Driven System (ADS) designs. This work presents an approach to design new criticality experiments that have similar k eff cross section sensitivities to an application of interest. This process involves simulations to generate cross-section sensitivities to a parameter of interest (such as k eff ), a gap analysis to determine which existing benchmarks are most similar to the application, and an experiment optimization. This work focuses on cross-section sensitives and gap analysis for three examples relevant to the reactor physics community including a Travelling Wave Reactor (TWR) type-design, Kilopower (a space reactor design), and a lead-bismuth eutectic cooled accelerator-driven system (ADS) to transmute minor actinides.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Comparative evaluation of deep learning workloads for leadership-class systems

Deep learning (DL) workloads and their performance at scale are becoming important factors to consider as we design, develop and deploy next-generation high-performance computing systems. Since DL applications rely heavily on DL frameworks and underlying compute (CPU/GPU) stacks, it is essential to gain a holistic understanding from compute kernels, models, and frameworks of popular DL stacks, and to assess their impact on science-driven, mission-critical applications. At Oak Ridge Leadership Computing Facility (OLCF), we employ a set of micro and macro DL benchmarks established through the Collaboration of Oak Ridge, Argonne, and Livermore (CORAL) to evaluate the AI readiness of our next-generation supercomputers. In this paper, we present our early observations and performance benchmark comparisons between the Nvidia V100 based Summit system with its CUDA stack and an AMD MI100 based testbed system with its ROCm stack. We take a layered perspective on DL benchmarking and point to opportunities for future optimizations in the technologies that we consider.

Yin, Junqi↗

Sensitivity Analysis of H 2 O Pulsed Neutron Die Away Experiments to the H-H 2 O Thermal Scattering Law

Lawrence Livermore National Laboratory is conducting new Pulsed-Neutron Die-Away (PNDA) benchmark experiments to validate neutron thermal scattering laws (TSLs). TSLs are important data for modeling thermal fission reactors, criticality safety scenarios, and radiation protection and detection, i.e. any application with thermal neutrons. These simulations require high-quality nuclear data, with confidence in their quality established through validation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Benchmarking Mixed Mode Failure in Progressive Damage and Failure Analysis Methods

The verification and validation of progressive-damage-analysis finite element methods are difficult but critical tasks to undertake during their development. Verification exercises assess whether a predictive analysis tool produces results that are consistent with the fundamental concepts and assumptions of the tool under evaluation. Ideally, closed-form analytical solutions can be derived for which method verification results can be compared. Problems selected for computational tool verification are often simple and isolate individual features of the tool. In the case of progressive damage finite element methods, verifications should be performed to evaluate the ability of the model to predict the initiation of damage and its growth through the finite element mesh under a variety of conditions. Mabson et al. proposed a test case of a unidirectional, fiber-reinforced plate with a center crack subjected to tensile loads to evaluate matrix crack propagation predictions. The problem was modeled using the Abaqus Hashin continuum damage mechanics (CDM) model for fiber-reinforced composites. Different combinations of matrix strengths and element sizes were used in the simulations, and the results were compared to a closed-form solution based on linear elastic fracture mechanics (LEFM). It was determined that the Abaqus CDM model could predict the LEFM solution of Mode I cracks only when the finite element mesh density met specific requirements based on the material properties. This paper presents closed-form LEFM solutions for a center notch mixed mode (CNMM) verification problem. Parametric finite element analyses were developed using progressive damage analysis methods of both the Discrete Damage Mechanics (DDM) and CDM classes. The progressive damage analysis methods applied in the analyses of the CNMM problem include CompDam and the Floating Node Method. Analyses were conducted with various mode mixities and element sizes to verify that the damage models were working as intended and to identify any limits of applicability.

Leone, Frank↗

Verifying MCNP Models of the TEX High 240 Plutonium Benchmark

Computational modeling programs are invaluable tools that allow us to understand systems, safely develop new processes, and make reliable predictions about future designs. However, the effectiveness of these codes is limited by the degree to which their parameters match the real world. In the field of nuclear engineering, cross section data is one of these vital parameters. Accurate cross section data on important fissile and fissionable isotopes promotes the design of safer and more efficient fabrication, transportation, storage, and stockpiling of nuclear fuel. Unfortunately, there are knowledge gaps in data on key isotopes. In 2011, a multinational meeting hosted by the US Department of Energy Nuclear Criticality Safety Program ranked the priority of certain cross section data needs. In response, Lawrence Livermore National Lab (LLNL) designed the Thermal and Epithermal eXperiment (TEX) series of benchmark experiments. Benchmark experiments are used to validate current cross section data. They validate data by comparing the results of an actual experiment to the predicted results from a computational model. The data a benchmark applies to depends on the isotope and energy range the experiment’s neutron multiplication factor ( k eff ) is most sensitive to. The development and testing of the TEX High 240 Plutonium Benchmark will help validate 240 Pu cross section data. The configuration and materials of this benchmark are designed to be most sensitive to 240 Pu's intermediate energy range (from 0.625 ev to 100 keV ). MCNP® models of the assembly have been developed by LLNL and the results have been written in the final design report. In order for the discrepancies between benchmark models and experiments to be attributed to cross section inaccuracies, the accuracy of the models needs to be verified. The goal of this project is to verify of the results of LLNL's modeling by creating a new set of MCNP models and comparing the results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

BACKFLIP: Identification of Materials and Changes Upon Aging of Emerging Fluoropolymer-Free and Industry-Benchmark PV Backsheets

Extending lifetimes of photovoltaic (PV) modules and decreasing manufacturing and decommissioning costs are motivating research of novel PV module backsheet materials. Backsheet integrity is critical to the safety and performance of a PV module, however, the polymeric materials are often vulnerable to environmental degradation. The long-term durability of emerging polyolefin (PO) materials is being examined to inform regarding the possible replacement of laminated backsheets containing polyethylene terephthalate (PET) cores and fluoropolymer protective inner/outer layers. This study compares traditional PET-based backsheets with novel, co-extruded, and recyclable PO-based backsheets after being subjected to hygrometric and UV photolytic accelerated weathering. A large set of characterization methods will compare physical, chemical, structural, mechanical, and insulating properties of these backsheets and the resulting mini-module (MiMo) PV performances. The study of chemical composition, glass- and phase-transition temperatures, degree of crystallinity, and crystalline structure are described here.

mini-module↗

Glassy Carbon Substrate Oxidation Effects on Electrode Stability for Oxygen Evolution Reaction Catalysis Stability Benchmarking

Employing benchmarking metrics to capture the activity and stability of electrocatalysts for the oxygen evolution reaction (OER) in acid is a critical practice that enables meaningful comparison of catalyst material candidates reported throughout the literature. In this work, we find that ubiquitously used glassy carbon electrode substrates oxidize under typical OER operating conditions, forming a pacified, electrically insulating, and oxygen-rich surface layer that causes drastic loss of current density over the course of extended chronoamperometric stability tests at an anodic potential of 1.7 VRHE. We show that the experimentally observed stability of glassy carbon-based electrodes is approximately two orders of magnitude lower than that expected solely from dissolution-based catalyst intrinsic stability of Ir-based catalysts. We additionally find that glassy carbon-based electrode stability measured by chronoamperometric holds is greatly impacted by catalyst loading, with high catalyst loadings improving the stability of the overall electrode via a protective effect on the glassy carbon substrate. Altogether, our investigation highlights that glassy carbon is not electrochemically inert under OER conditions on the timescale of common stability tests, which can cause electrodes to exhibit performance losses that do not reflect the intrinsic stability of the actual catalyst material being investigated. In light of our findings, we underscore the usefulness of metrics, such as the S-number, to reflect intrinsic catalyst material stability.

25 ENERGY STORAGE↗

Benchmarking the performance of uncertainty quantification methods for neural network-based interatomic potentials

Machine-learned interatomic potentials (ML-IAPs) continue to gain popularity as accurate, computationally efficient replacements for traditional, physics-based interatomic potentials and expensive ab initio methods. Uncertainty quantification (UQ) of ML-IAPs is a growing area of research as UQ is critical in many applications of IAPs, such as developing curated datasets, active learning-based data augmentation, self-improving models, and estimating the uncertainty of molecular dynamics simulations. In this paper, we construct and benchmark a series of different neural network potentials (NNPs) with varying network architectures to determine the performance of these models with respect to both the mean and uncertainty calibration error. Each NNP method is specifically designed to predict either epistemic or aleatoric uncertainty with particular focus on the differences in behavior between the epistemic and aleatoric uncertainty estimates. We benchmark these methods using multiple datasets common in the ML-IAP literature. The results show that the aleatoric uncertainty from single-shot model architectures is a competitive alternative to ensemble-based epistemic uncertainty predictions in regions of sufficient data-density. However, in regions where the representative data is sparse, aleatoric uncertainty models tend to overpredict and epistemic methods tend to underpredict the actual model error. We conclude that the type of UQ is crucial when discussing performance of probabilistic model results as different methods have different performance characteristics depending on the regime in which they are evaluated. Therefore, the type of UQ method should be carefully evaluated against both the data characteristics and requirements for the intended application.

97 MATHEMATICS AND COMPUTING↗

Overcoming Barriers in Electrochemical Toluene Hydrogenation for Efficient Hydrogen Storage by Pt 3 Au Alloy Catalysts

Hydrogen storage and transportation are essential for the hydrogen economy, and liquid organic hydrogen carriers (LOHCs), such as a toluene/methylcyclohexane (TOL/MCH) system, offer significant advantages in terms of safety and efficiency. However, the electrochemical reduction of TOL to MCH (TER) faces challenges from competing with the hydrogen evolution reaction (HER) and catalyst instability. Here, in this study, Pt 3 Au is introduced as a highly effective catalyst for TER. Through density functional theory screening, we identified distinctive properties of Pt 3 Au, including enhanced binding to the TER intermediates and effective HER suppression. Experimental validation confirmed these computational predictions, with Pt 3 Au achieving the highest reported Faradaic efficiency (98%) in proton exchange membrane systems. Moreover, long-term testing demonstrated that Pt 3 Au maintained Faradaic efficiencies of >90% over 9 h, highlighting its robustness and operational stability. By integrating computational modeling and experimental evaluation, this work addresses key limitations in LOHC catalysis. Pt 3 Au establishes a benchmark for selective and stable TER performance, paving the way for advanced hydrogen storage technologies. These findings emphasize the critical role of rational catalyst design in overcoming the challenges associated with scalable and efficient hydrogen storage solutions.

LOHC↗

GPU acceleration of Swendsen–Wang dynamics

When simulating a lattice system near its critical temperature, local algorithms for modeling the system’s evolution can introduce very large autocorrelation times into sampled data. Here, this critical slowing down places restrictions on the analysis that can be completed in a timely manner of the behavior of systems around the critical point. Because it is often desirable to study such systems around this point, a new algorithm must be introduced. Therefore, we turn to cluster algorithms, such as the Swendsen–Wang algorithm and the Wolff clustering algorithm. They incorporate global updates which generate new lattice configurations with little correlation to previous states, even near the critical point. We look to accelerate the rate at which these algorithm are capable of running by implementing and benchmarking a parallel implementation of each algorithm designed to run on GPUs under NVIDIA’s CUDA framework. A 17 and 90 fold increase in the computational rate was, respectively, experienced when measured against the equivalent algorithm implemented in serial code.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Development of SAM Code Capabilities for Safety Analysis of GCR Air-ingress Events

Air-ingress following a depressurized loss-of-forced-cooling (DLOFC) event is a challenging, multiphysics safety scenario for High-Temperature Gas-Cooled Reactors (HTGRs), involving coupled gas composition transport, buoyancy-driven flow redistribution, graphite oxidation, and structural heat-up. Despite its importance — air ingress is a key scenario identified in the PIRT process for the HTGRs — existing system-level safety codes have lacked the integrated capability to simulate the complete event sequence with high confidence. This report documents the development, validation, and demonstration of three new capabilities in the SAM code to address this gap: (1) a multi-component gas mixture flow model with binary diffusion to track the helium-air composition and its effect on system density and flow; (2) a 0-D graphite oxidation model based on the Roes correlation, including oxygen consumption and exothermic heat release; and (3) an isentropic critical flow model for accurate representation of primary system depressurization through a break. These capabilities are validated against two benchmark experiments. The NSTF heavy-gas ingress experiment validates the multi-component flow model: SAM correctly reproduces the rapid buoyancydriven flow stagnation and subsequent natural circulation recovery driven by composition-dependent density changes. The NACOK graphite oxidation experiment validates the oxidation model: SAM predicts a bottom-level graphite weight loss of 25%, in close agreement with the measured 24%, and reproduces the strong axial nonuniformity and block-geometry dependence of oxidation, at a level comparable to the SPECTRA and TINTE codes. The validated capabilities are then exercised together in an integrated, reactor-scale simulation of a DLOFC air-ingress transient in a simplified HTR-PM pebble-bed reactor. In a single calculation spanning approximately 8 days, SAM reproduces the complete accident sequence: rapid depressurization, densityand diffusion-driven air ingress over ˜15 hours, onset of buoyancy-driven natural circulation, exothermic graphite oxidation with a peak fuel temperature at ˜62 hours, and eventual passive cooldown. These results demonstrate that SAM now provides the nuclear community with a preliminarily validated, modern systemlevel tool for HTGR air-ingress safety analysis, filling a recognized capability gap. Future extensions to broaden species tracking, improve oxidation chemistry, and refine the reactor model are discussed.

Yang, Gang↗

Leveraging Prior Concept Learning Improves Generalization From Few Examples in Computational Models of Human Object Recognition

Humans quickly and accurately learn new visual concepts from sparse data, sometimes just a single example. The impressive performance of artificial neural networks which hierarchically pool afferents across scales and positions suggests that the hierarchical organization of the human visual system is critical to its accuracy. These approaches, however, require magnitudes of order more examples than human learners. We used a benchmark deep learning model to show that the hierarchy can also be leveraged to vastly improve the speed of learning. We specifically show how previously learned but broadly tuned conceptual representations can be used to learn visual concepts from as few as two positive examples; reusing visual representations from earlier in the visual hierarchy, as in prior approaches, requires significantly more examples to perform comparably. These results suggest techniques for learning even more efficiently and provide a biologically plausible way to learn new visual concepts from few examples.

Rule, Joshua S.↗

Development of Innovative Non-Concentrated Alloy (NCA) Fuel Cladding for Advanced Nuclear Reactors

As the nuclear energy sector advances toward next-generation reactors, the need for high-performance fuel cladding materials has become increasingly urgent. Traditional alloys like zirconium and stainless steel are reaching their performance limits under higher temperatures, more corrosive coolants, and extended irradiation. This report presents the development of a new class of fuel cladding materials based on Non-Concentrated Alloys (NCAs) ? multi-element systems designed to deliver enhanced mechanical strength, corrosion resistance, and radiation tolerance. Through a combination of computational modeling (Computer Coupling of Phase Diagrams and Thermochemistry: CALPHAD), simulation-guided alloy selection, and experimental fabrication via arc melting and spark plasma sintering (SPS), three strategic alloy design paths were explored: (1) FeCrAl-based NCAs, (2) refractory-lean neutron-efficient alloys, and (3) equimolar high-entropy compositions. Microstructural analysis confirmed the formation of stable body-centered cubic BCC_A2 phases, while mechanical testing demonstrated hardness values significantly exceeding those of conventional cladding materials. The results highlight the tunability of NCA systems and their potential for balancing strength and ductility ? a critical consideration for in-reactor performance. Looking forward, future work will focus on thermomechanical optimization, CALPHAD refinement, and benchmarking against industry standards to enable scalable deployment. This work not only advances the science of nuclear materials but also supports broader goals in nuclear safety, performance, and nuclear energy innovation.

36 - MATERIALS SCIENCE↗