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At least 1,351 records · Page 75

Challenges and opportunities in verification and validation of low temperature plasma simulations and experiments

This paper describes the verification and validation (V&V) framework developed for the stochastic Particle-in-Cell, Direct Simulation Monte Carlo code Aleph. An ideal framework for V&V from the viewpoint of the authors is described where a physics problem is defined, and relevant physics models and parameters to the defined problem are assessed and captured in a Phenomena Identification and Ranking Table (PIRT). Furthermore, numerous V&V examples guided by the PIRT for a simple gas discharge are shown to demonstrate the V&V process applied to a real-world simulation tool with the overall goal to demonstrably increase the confidence in the results for the simulation tool and its predictive capability. Although many examples are provided here to demonstrate elements of the framework, the primary goal of this work is to introduce this framework and not to provide a fully complete implementation, which would be a much longer document. Comparisons and contrasts are made to more usual approaches to V&V, and techniques new to the low-temperature plasma community are introduced. Specific challenges relating to the sufficiency of available data (e.g., cross sections), the limits of ad hoc validation approaches, the additional difficulty of utilizing a stochastic simulation tool, and the extreme cost of formal validation are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Multiscale Investigation of Thermal Transport in UO{sub 2} Fuel using Modeling and Simulation

The thermal conductivity of the UO{sub 2} fuel in light water reactors (LWRs) defines how efficiently heat is transported from the fuel to the coolant, and thus directly influences the reactor efficiency. Unfortunately, the same fission events that generate heat also cause radiation damage and fission product formation that decreases the thermal conductivity. This reduction in thermal conductivity reduces the safety of the reactor in addition to its efficiency, because excess heat generated during an accident cannot be transported from the fuel, resulting in high temperatures that can result in melting. Because thermal conductivity plays such an important role in reactor efficiency and safety, many experiments have been conducted to measure the thermal conductivity of UO{sub 2} and how it changes during reactor operation. Experiments on unirradiated fuel have resulted in a large set of data indicating how the bulk thermal conductivity changes as a function of temperature, which was used to develop a semiempirical model. Additional experiments have been conducted to determine how the thermal conductivity of UO{sub 2} changes as a function of burnup, leading to burnup dependent models fitted to the data. While these empirical models perform well within the conditions at which the data was collected, they cannot be extrapolated outside of those conditions. In addition, while burnup is a measure of the amount of fissioning that has occurred, it cannot account for the impact of the operating conditions on the thermal conductivity. While experimental data provides an empirical view on the value of the thermal conductivity in the fuel during reactor operation, a more mechanistic understanding of how temperature and burnup impact the transport of heat through the fuel would be extremely valuable. Such an understanding would allow for a more accurate prediction of fuel performance, but it could also be used to direct modifications to the fuel that would raise the thermal conductivity or reduce the impact of burnup. In this work we summarize recent efforts to use modeling and simulation at the atomistic and mesoscales to obtain a mechanistic understanding of thermal transport in UO{sub 2}. The thermal conductivity of LWR fuel is one of the most critical material parameters impacting the efficiency and safety of the reactor. Thus, a significant effort is being made to develop a mechanistic understanding of the impact of temperature and burnup on it. In this work, we have provided a short summary of modeling and simulation efforts being carried out at the atomistic and mesoscale to understand this critical property. These research efforts are providing a fundamental understanding of the thermal transport in unirradiated UO{sub 2}, as well as the impact of radiation damage and fission products on thermal transport. These efforts have been focused on UO{sub 2}, but they also are laying the framework for conducted similar simulations to investigate new accident tolerant fuel concepts. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc(STP)/cc that a viable adsorbent material should achieve to yield a driving range competitive with incumbent fuels. However, recent computational screening of hundreds of thousands of materials suggests that the target is unattainable. In this work, we aim to determine whether the observed limits in deliverable capacity (similar to 200 cc(STP)/cc) are fundamental limits arising from thermodynamic or material design constraints. Our efforts focus on simulating methane adsorption isotherms in a large number of systems, resulting in a broad exploration of different combinations of spatial distributions and energetics of adsorption sites. All systems were classified into five adsorption scenarios with varying degrees of realism in the manner that adsorption sites are created and endowed with energetics. The scenarios range from methane adsorption on discrete idealized lattice sites to adsorption in metal-organic frameworks with coordinatively unsaturated sites (CUS) provided by metalated catechol groups. Our findings strongly suggest that the ARPA-E target is unattainable, although not due to thermodynamic constraints but due to material design constraints. On the other hand, we also find that the currently observed deliverable capacity limits may be moderately surpassed. For instance, incorporation of CUS in IRMOF-10 is predicted to yield a 217 cc(STP)/cc deliverable capacity. The modified material has a similar to 0.85 void fraction and a heat of adsorption of similar to 15 kJ/mol. This suggests that similar, moderate improvements over existing materials could be achieved as long as CUS incorporation still maintains a relatively large void fraction. Nonetheless, we conclude that more significant improvements in deliverable capacity will require changes in the currently proposed operation conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Adsorbents and adsorption models for capture of Kr and Xe gas mixtures in fixed-bed columns

Off-gases produced during the reprocessing of used nuclear fuel (UNF) include 129-I 2 , 3-HHO, 14-CO 2 , 85-Kr, and 135-Xe, which are volatilized out into the off-gas. In order to meet regulatory requirements for reprocessing plant emissions, these gases must be captured and removed from the o?-gas stream prior to o?-gas emission. Of particular interest are the noble gases, Kr and Xe, which can be fairly difficult to remove from the off-gas due to their low chemical reactivity. Thus, this work is focused on utilizing engineered adsorbents, AgZ-PAN and HZ-PAN, to capture Kr and Xe from a mixed-gas stream at relatively low temperatures (191–295 K) and various flow rates (50–2000 mL/min). Isothermal data for Kr and Xe on each adsorbent are analyzed to produce the Langmuir parameters needed to model the mixture adsorption capacities at relevant temperatures using the Extended Langmuir model. Those parameters are then incorporated into a fixed-bed adsorption model developed in this work using the Mulitphysics Object-Oriented Simulation Environment (MOOSE). That model is used to simulate breakthrough times for Kr and Xe in packed columns of AgZ-PAN and HZ-PAN, ranging in length from 6 to 20 in., at relevant temperatures and flow rates. Breakthrough times varied from nearly instantaneous for Kr in AgZ-PAN to 30 h for Xe in HZ-PAN. After the developed model was validated by comparisons with experimental break-through data, the model framework was used to simulate the performance of multiple fixed-bed columns connected in series.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Applying Particle Swarm Optimization and Extended Kalman Filtering to Model Kaplan Generation Dynamics for Hydropower Systems

Variable renewable generation is increasing the need for hydropower plants to provide fast and flexible grid support, which places new demands on plant-level dynamic models used for monitoring, control, and operational decision-making. This need is especially important for hydroelectric systems, where turbine and generator dynamics are strongly coupled, nonlinear, and time-varying, making accurate real-time representation difficult. To address this problem, this paper develops a digital twin (DT) framework for a synchronous generator–Kaplan turbine system using an explicit separation of slow turbine dynamics and fast generator dynamics. The turbine subsystem is represented by a six-coefficient model, whose parameters are identified offline using particle swarm optimization, while the generator subsystem is updated online through an extended Kalman filter for real-time state and parameter estimation. These models are integrated within a closed-loop simulation that includes a proportional–integral–derivative–double-derivative governor and excitation system, allowing the DT to track plant behavior under realistic operating conditions. Unlike prior studies that treat turbine and generator modeling separately or rely mainly on simulated inputs, the proposed framework is validated using real operational data from a hydropower plant. Results show that the DT reproduces terminal voltage, active power, and reactive power with a normalized root mean square error of approximately 5%. This hybrid offline–online formulation constitutes the main contribution of the work, providing an adaptive and practically deployable DT for hydropower systems with direct relevance to control improvement, performance monitoring, and grid-support applications under high renewable penetration.

13 HYDRO ENERGY↗

Three-Dimensional Grid Visualization for Planning Activities: A Dubai Case Study

National Laboratory of the Rockies (NLR), in collaboration with the Dubai Electricity and Water Authority (DEWA) and Infra-X, has undertaken the Energy Visualization Analysis Project. The aim of this project is to enhance analytical and 3D visualization capabilities for distribution network planning and renewable energy integration. As modern grid continues to evolve with large-scale solar PV deployment and emerging distributed energy resources (DERs), the ability to effectively analyze, visualize, and communicate complex grid behaviors has become increasingly critical. The project focuses on developing empirical use cases based on real distribution feeder data and engineering workflows, ensuring the outcomes are directly aligned with operational environment. Through time-series power flow simulations and nodal hosting capacity analysis, the study quantifies the impacts of high PV penetration on voltage and thermal limits within representative 11 kV feeders. These analyses identify specific nodes and conditions where DER integration challenges arise. Furthermore, a Battery Energy Storage System (BESS) optimization algorithm was applied to determine the optimal size and placement of storage systems that can mitigate network constraints and enhance hosting capacity. The comparative results between base-case and BESS-augmented scenarios clearly demonstrate improvements in network stability and load management efficiency. In parallel, the NLR team developed an immersive 3D visualization framework, enabling interactive exploration of grid simulations using commodity head-mounted display (HMD) systems. This framework transforms conventional 2D simulation data into spatially intuitive visual environments - allowing engineers to analyze feeder conditions, PV hosting potential, and BESS effects in real time. This report represents the first foundational phase in establishing a visualization-driven analytical ecosystem. It provides a methodological foundation for data integration, visualization architecture, and simulation-based decision support, paving the way for large-scale adoption of immersive visualization across DEWA's Smart Grid Initiative, R&D activities, and future network resilience studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Comparing Genome-Wide Association Study Results from Different Measurements of an Underlying Phenotype

Increasing popularity of high-throughput phenotyping technologies, such as image-based phenotyping, offer novel ways for quantifying plant growth and morphology. These new methods can be more or less accurate and precise than traditional, manual measurements. Many large-scale phenotyping efforts are conducted to enable genome-wide association studies (GWAS), but it is unclear exactly how alternative methods of phenotyping will affect GWAS results. In this study we simulate phenotypes that are controlled by the same set of causal loci but have differing heritability, similar to two different measurements of the same morphological character. We then perform GWAS with the simulated traits and create receiver operating characteristic (ROC) curves from the results. The areas under the ROC curves (AUCs) provide a metric that allows direct comparisons of GWAS results from different simulated traits. We use this framework to evaluate the effects of heritability and the number of causative loci on the AUCs of simulated traits; we also test the differences between AUCs of traits with differing heritability. We find that both increasing the number of causative loci and decreasing the heritability reduce a trait's AUC. We also find that when two traits are controlled by a greater number of causative loci, they are more likely to have significantly different AUCs as the difference between their heritabilities increases. When simulation results are applied to measures of tassel morphology, we find no significant difference between AUCs from GWAS using manual and image-based measurements of typical maize tassel characters. This finding indicates that both measurement methods have similar ability to identify genetic associations. These results provide a framework for deciding between competing phenotyping strategies when the ultimate goal is to generate and use phenotype-genotype associations from GWAS.

59 BASIC BIOLOGICAL SCIENCES↗

Impact of I/O and Data Management in Ensemble Large Scale Climate Forecasting Using EC-Earth3

The EC-Earth climate model is a seamless Earth System Model (ESM) used to carry out climate research in 24 academic institutions and meteorological services from 11 countries in Europe. This model couples several components and it is continuously under development. In this work we present a study regarding the impact of the I/O and data management when using EC-Earth in well-known supercomputing environments. Most large-scale and long-term climate simulators have been developed bearing in mind the paramount importance of its scalability. However, the computational capabilities of the High Performance Computing (HPC) environments increase at so great speed that it is almost impossible to re-implement the whole models so that they are able to exploit efficiently the new features. Therefore, it is necessary to design different strategies to take advantage of them. In this work we present an operational framework to run ensemble simulations in HPC platforms. A set of experiments are presented in order to validate the suitability of this technique. Moreover, the derived impact regarding the I/O and data management aspects is analyzed.

97 MATHEMATICS AND COMPUTING↗

Theoretical Study of the Initial Stages of Self-Assembly of a Carboxysome’s Facet

Bacterial microcompartments, BMCs, are organelles that exist within wide variety of bacteria and act as nanofactories. Among the different types of known BMCs, the carboxysome has been studied the most. The carboxysome plays an important role in the light-independent part of the photosynthesis process, where its icosahedral-like proteinaceous shell acts as a membrane that controls the transport of metabolites. Although a structural model exists for the carboxysome shell, it remains largely unknown how the shell proteins self-assemble. Understanding the self-assembly process can provide insights into how the shell affects the carboxysome s function and how it can be modified to create new functionalities, such as artificial nanoreactors and artificial protein membranes. Here, we explain a theoretical framework that employs Monte Carlo simulations with a coarse-grain potential that reproduces well the atomistic potential of mean force; employing this framework, we are able to capture the initial stages of the 2D self-assembly of CcmK2 hexamers, a major protein-shell component of the carboxysome's facet. The simulations reveal that CcmK2 hexamers self-assemble into clusters that resemble what was seen experimentally in 2D layers. Further analysis of the simulation results suggests that the 2D self-assembly of carboxysome s facets is driven by a nucleation growth process, which in turn could play an important role in the hierarchical self- assembly of BMC shells in general.

59 BASIC BIOLOGICAL SCIENCES↗

Effectiveness of Geophysical Monitoring Methods in Detecting Brine and CO 2 Leakage in Underground Sources of Drinking Water

The US DOE National Risk Assessment Partnership (NRAP), funded through the Office of Fossil Energy and the National Energy Technology Laboratory (NETL), is developing methods to evaluate the effectiveness of monitoring techniques to detect brine and CO 2 leakage from legacy wells into underground sources of drinking water (USDW) overlying a CO 2 storage reservoir. As part of the NRAP Strategic Monitoring task group, we have generated Kimberlina Rev. 1.1 of the simulated aquifer impact data (140 simulations) from a model framework based on a hypothetical, compartmentalized, CO 2 storage reservoir near Kimberlina in the southern San Joaquin Basin, California. Brine and CO 2 leakage along damaged wellbores results in subsurface changes in pressure, CO 2 saturation and total dissolved solids (TDS). CO 2 buoyancy allows a significant fraction of leaked CO 2 to reach shallow permeable zones, which is more detectable by surface geophysical sensors. We generated synthetic geophysical data from the simulated aquifer impact data to assess electrical resistivity tomography (ERT), magnetotellurics (MT), gravity and seismic methods for remote and indirect detection of brine and CO 2 leakage.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Cladding burst behavior of Fe-based alloys under LOCA

Burst behavior of austenitic and ferritic Fe-based alloy tubes has been examined under a simulated large break loss of coolant accident. Specifically, type 304 stainless steel (304SS) and oxidation resistant FeCrAl tubes were studied alongside Zircaloy-2 and Zircaloy-4 that are considered reference fuel cladding materials. Following the burst test, characterization of the cladding materials was carried out to gain insights regarding the integral burst behavior. Given the widespread availability of a comprehensive set of thermo-mechanical data at elevated temperatures for 304SS, a modeling framework was implemented to simulate the various processes that affect burst behavior in this Fe-based alloy. The most important conclusion is that cladding ballooning due to creep is negligible for Fe-based alloys. Thus, unlike Zr-based alloys, cladding cross-sectional area remains largely unchanged up to the point of burst. Furthermore, for a given rod internal pressure, the temperature onset of burst in Fe-based alloys appears to be simply a function of the alloy's ultimate tensile strength, particularly at high rod internal pressures.

42 ENGINEERING↗

Impact of inward turbulence spreading on energy loss of edge-localized modes

Nonlinear two-fluid and gyrofluid simulations show that an edge localized modes(ELM) crash has two phases: fast initial crash of ion temperature perturbation on the Alfvén time scale and slow turbulence spreading. The turbulencetransport phase is a slow encroachment of electron temperature perturbation due to the ELM event into pedestal region. Because of the inward turbulence spreading effect, the energy loss of an ELM decreases when density pedestal height increases. The Landau resonance yields the different cross phase-shift of ions and electrons. A 3 + 1 gyro-Landau-fluid model is implemented in BOUT++ framework. As a result, the gyrofluid simulations show that the kinetic effects have stabilizing effects on the ideal ballooning mode and the energy loss increases with the pedestal height.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture

Abstract Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from automatically extracted features of the local atomic environment that are translationally-invariant, but rotationally-covariant to the coordinate of the atoms. We demonstrate that GNNFF not only achieves high performance in terms of force prediction accuracy and computational speed on various materials systems, but also accurately predicts the forces of a large MD system after being trained on forces obtained from a smaller system. Finally, we use our framework to perform an MD simulation of Li 7 P 3 S 11 , a superionic conductor, and show that resulting Li diffusion coefficient is within 14% of that obtained directly from AIMD. The high performance exhibited by GNNFF can be easily generalized to study atomistic level dynamics of other material systems.

Chemistry↗

Initial energy-momentum to final flow: A general framework for heavy-ion collisions

The evolution of a relativistic heavy-ion collision is typically understood as a process that transmutes the initial geometry of the system into the final momentum distribution of observed hadrons, which can be described via a cumulant expansion of the initial distribution of energy density and is represented at leading order as the well-known eccentricity scaling of anisotropic flow. We extend this framework to include the contribution from initial momentum-space properties, as encoded in other components of the energy-momentum tensor. Furthermore, we confirm the validity of the framework in state-of-the-art hydrodynamic simulations of large and small systems. With this framework, it is possible to separate the effects of early time dynamics from those of final-state evolution, even in the case when the distribution of energy does not fully determine subsequent evolution, as for example, in small systems. Specifically, we answer the question of when and how azimuthal correlations from the initial state survive to the final state. In very small systems such as 𝑝−𝑝, for example, initial momentum degrees of freedom dominate over energy. Thus, even if the system forms a quark-gluon plasma that is well described by hydrodynamics, the usual hydrodynamic picture of the transmutation of initial geometry to final momentum anisotropy is broken. Nevertheless, we show that the hydrodynamic response to the full energy-momentum tensor can be well understood in a similar manner as larger systems. Additionally, this framework elucidates the generic features of the system's evolution that are responsible for the impressive success of hydrodynamic simulations, but which may still hold even in cases where hydrodynamics is not applicable.

Relativistic heavy-ion collisions↗

Reactor Pressure Vessel Integrity Assessments with the Grizzly Aging Simulation Code

Grizzly is a simulation tool being developed at Idaho National Laboratory (INL) as part of the US Department of Energy’s Light Water Reactor Sustainability program to provide improved safety assessments of systems, components, and structures in nuclear power plants subjected to age-related degradation. Its goal is to provide an improved scientific basis for decisions surrounding license renewal, which would permit operation of commercial nuclear power plants beyond 60 years. Grizzly is based on INL’s MOOSE framework, which enables multiphysics simulations in a parallel computing environment. It will address a wide variety of aging issues in nuclear power plant systems, components, and structures, modelling both the aging processes and the ability of age-degraded components to perform safely. The reactor pressure vessel (RPV) was chosen as the initial application for Grizzly. Grizzly solves tightly coupled equations of heat conduction and solid mechanics to simulate the global response of the RPV to accident conditions, and uses submodels to represent regions with pre-existing flaws. Domain integrals are used to calculate stress intensity factors on those flaws. A physically based empirical model is used to evaluate material embrittlement, and is used to evaluate whether crack growth would occur. Grizzly can represent the RPV in 2D or 3D, allowing it to evaluate effects that require higher dimensionality models to capture. Work is underway to use lower length scale models of material evolution to inform engineering models of embrittlement. This paper demonstrates an application of Grizzly to RPV failure assessment, and summarizes on-going work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Cyber-Physical Reconfiguration for Disaster Resilience of Power Distribution Systems

Cyber-physical distribution systems (CPDS) have emerged from the integration of information technology into distribution systems. While offering substantial benefits, this integration also introduces vulnerabilities. The interaction between cyber networks and distribution systems renders CPDS susceptible to disasters. To ensure critical load supply and system resilience, rapid post-disaster load restoration is required. The paper proposes a critical load restoration (CLR) framework in CPDS using a network reconfiguration approach that exploits the existing post-disaster resources to restore critical loads within the shortest possible time. Using graph theory, the cyber network and distribution system are integrated into a single digraph, minimizing the CLR complexity in CPDS. A cost metric is also defined to satisfy network-specific objectives and constraints. A heuristic is proposed to guide the load restoration process using the cost metric within the integrated digraph. Simulation results confirm the framework's superiority over existing literature, which either overlooks cyber components or prolongs restoration with additional resource deployment.

cyber-physical system↗

Simulation of Auger electron emission from nanometer-size gold targets using the Geant4 Monte Carlo simulation toolkit

We report that a revised atomic deexcitation framework for the Geant4 general purpose Monte Carlo toolkit capable of simulating full Auger deexcitation cascades was implemented in June 2015 release (version 10.2 Beta). An overview of this refined framework and testing of its capabilities is presented for the irradiation of gold nanoparticles (NP) with keV photon and MeV proton beams. The resultant energy spectra of secondary particles created within and that escape the NP are analyzed and discussed. It is anticipated that this new functionality will improve and increase the use of Geant4 in the medical physics, radiobiology, nanomedicine research and other low energy physics fields.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Edge localized mode characteristics and divertor heat flux during stationary and transient phase for CFETR hybrid scenario

The study of edge localized mode (ELM) behavior, stationary heat flux and transient heat flux during the ELM crash phase is performed for a China Fusion Engineering Test Reactor (CFETR) 1 GW hybrid mode operation scenario ($R$ = 7.2 m, ${B_{\text{T}}}$ = 6.5 T, ${I_{\text{p}}}$ = 13.78 MA). Modeling and simulation start with a scenario obtained by multi-code integrated modeling on the one modeling framework for integrated tasks framework. Linear stability and nonlinear simulations of ELM dynamics are carried out using the BOUT++ six-field reduced magnetohydrodynamic module, which show a much smaller ELM energy loss (Δ ELM ~ 0.13%) compared to that of a Type-I ELM. Parametric analysis of the weak linear growth rate and small ELM energy loss characteristics shed light on physics corresponding to a grassy ELM regime for CFETR 1 GW hybrid scenario. The transient heat flux on the divertor target during this small ELM phase is investigated using BOUT++. Here we found that upstream radial transport in the scrape-off-layer (SOL) induced by small ELMs is weak, which keeps it in the drift-dominated region. However, the heat flux width is still broadened to ${\lambda _{\text{q}}}$ = 4.64 mm by the increase of separatrix temperature during ELM nonlinear evolution. The impact of transient peak heat load and ELM energy fluence on tungsten melting and net erosion rate of divertor target is evaluated for the first-time using physics-based transport that connects the pedestal with the SOL. Energy fluence caused by a single ELM pulse is below the tungsten melting limit, while tungsten erosion would exceed the material requirements. We conclude that external mitigation methods, such as divertor detachment and advanced divertor geometry are likely needed for the steady state operation of CFETR.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗