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At least 829 records · Page 46

Memory access optimization for particle operations in computational fluid dynamics-discrete element method simulations

Computational Fluid Dynamics - Discrete Element Method is used to model gas-solid systems in several applications in energy, pharmaceutical and petrochemical industries. Computational performance bottlenecks often limit the problem sizes that can be simulated at industrial scale. The data structures used to store several millions of particles in such large-scale simulations have a large memory footprint that does not fit into the processor cache hierarchies on current high-performance-computing platforms, leading to reduced computational performance. This paper specifically addresses this aspect of memory access bottlenecks in industrial scale simulations. The use of space-filling curves to improve memory access patterns is described and their impact on computational performance is quantified in both shared and distributed memory parallelization paradigms. The Morton space filling curve applied to uniform grids and k-dimensional tree partitions are used to reorder the particle data-structure thus improving spatial and temporal locality in memory. The performance impact of these techniques when applied to two benchmark problems, namely the homogeneous-cooling-system and a fluidized-bed, are presented. We report these optimization techniques lead to approximately two-fold performance improvement in particle focused operations such as neighbor-list creation and data-exchange, with ~ 1.5 times overall improvement in a fluidization simulation with 1.27 million particles.

97 MATHEMATICS AND COMPUTING↗

Multidisciplinary design optimization in Architecture, Engineering, and Construction: a detailed review and call for collaboration

The design of buildings has become a complex and multidisciplinary problem involving multiple conflicting objectives as architects and designers address competing technical, economic, environmental, and societal concerns. This has been driving research in Architecture, Engineering, and Construction (AEC) toward rigorous multidisciplinary decision-making frameworks that generate and evaluate numerous design alternatives using multi-objective optimization in concert with simulation and analysis models of varying fidelity and computational expense. While such frameworks are well known and widely employed in the aerospace and systems engineering domains, efforts by design professionals and researchers in the AEC field are scattered at best. In this paper, we provide a detailed review of recent developments in optimization frameworks in the AEC field and subsequently highlight how such developments are largely compartmentalized into separate domains such as structural, energy, daylighting, and other performance factors. Herein, we further discuss the technical challenges involved in concurrent coupled multidisciplinary design optimization (MDO) in the AEC field such as interoperability issues between Building Information Modeling (BIM) environments, analysis/simulation tools, and optimization frameworks. We conclude by outlining research needed for more unified modeling and simulation-based optimization frameworks to aid in complex and multidisciplinary building design processes. We also highlight the need for the identification and development of multi-fidelity simulation tools for use across multiple design phases. As such, this paper contributes a novel roadmap to leverage aerospace and systems engineering research in MDO into the field of AEC, along with a call for researchers in the MDO community to seek collaborations in AEC field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Finite deformation implementation of a mixed-mode single-integral type cohesive zone with reorienting surfaces of separation

To model material ductile failure and crack propagation, cohesive zone elements can be embedded along potential fracture paths in a finite element simulation. When damage criteria are met, elements in the mesh decohere, simulating the formation and propagation of a crack. In this paper, we present a novel computational algorithm based on finite deformation theory, essential to modeling crack initiation and growth in solids undergoing large deformations. This new algorithm was formulated within a Lagrangian frame of reference to extend previous cohesive zone algorithms to include modeling crack growth in finite deformation contexts. The local coordinate system, necessary for defining an embedded cohesive zone, is constructed based upon the current configuration and is updated within the nonlinear iteration process, thereby resulting in the convergence of the solution for a growing crack in a large deformation quasi-static setting. The model’s accuracy was demonstrated by comparing finite element model simulation results with the analytic case of a constant surface separation, as shown in the verification examples. The power and efficacy of the algorithm to capture large deformations during crack growth were then demonstrated with a double cantilever beam example case. It indicates that the model can be applied to a variety of physical circumstances for predicting crack initiation and growth with delamination and fracture.

42 ENGINEERING↗

Graph-component approach to defect identification in large atomistic simulations

In this work, the graph-theoretical concept of connected components is employed to extract the evolution of defect configurations in a polycrystalline aluminum structure containing ~8.3 million atoms. This graph-component approach is applied to reveal details of defect formation, transport, and transformation in the polycrystalline Al under large shear deformation. Building upon standard nearest neighbor analysis, graph theory and associated tools are used to reduce the multi-million-atom system into discrete component subgraphs that represent distinct structural defects. This method allows the automated identification, characterization, and tracking of defective regions within large volumes of data representing atomic-scale processes. Such analysis elucidates relationships between external stimuli, such as strain, and defect distributions, which have a large influence on material properties. The Graph Analytics for Large Atomistic Simulations (GALAS) codebase that implements this analysis, together with user guidance, is openly available at https://github.com/pnnl/galas.

36 MATERIALS SCIENCE↗

Simulation of Isotopic Concentrations and Gamma Spectra from Dynamic Fission Sources

A tool was developed to rapidly generate synthetic gamma-ray spectra to evaluate safeguards material control and accounting methods for liquid-fueled molten salt reactors. Molten salt reactor operations pose unique challenges to nuclear safeguards methods and protocols compared to deployed reactors designs (e.g., light water reactors). This research evaluates the use of gamma-ray spectroscopy to monitor fission product isotopic flow through a reactor model to understand expected operations and investigate changes to the spectra with material diversion scenarios. The large design space of molten salt reactors (e.g., liquid-fueled, liquid-cooled, online separations) could potentially lead to many measurement points within the reactor system. The developed analytical tool generates and evaluates synthetic gamma-ray spectra from dynamic reactor simulations by extracting isotopic inventory to generate source terms. An implementation in the Gamma Detector Response and Analysis Software (GADRAS) Application Program Interface (API) uses the source terms, a model of the reactor component, a detector response function, and measurement plan to quickly generate and analyze spectra. Prospective measurements are then evaluated in the more accurate but slower Geant4 simulations. Utilization of the developed modeling tool and analysis of the subsequent spectra enables optimization of collimation, shielding requirements, and expected count rates that are used to determine key measurement points in the modeled reactor design.

O'Brien, Sean↗

Enhanced Large-Signal Stability Method for Grid-Forming Inverters During Current Limiting: Preprint

Grid-forming (GFM) inverters are a promising technology for the widespread integration of renewable energy sources in future power systems. As a key element of GFM inverter control, the primary controller governs the internal reference voltage and angle. During contingencies in the grid---such as faults, voltage drops, or frequency and phase jumps---an inverter can be forced into a current-limiting mode of operation modulating inverter dynamics, and, as a result, it is prone to losing synchronism with the grid. In this paper, we propose a novel GFM primary control method with an additional synchronization term that naturally activates during contingencies to improve the dynamic response. The method allows the inverter to remain synchronized with the grid, which improves the inverter's dynamic behavior both during and after current-limiting grid conditions and enhances grid support, including voltage support using full current capacity. The method is demonstrated for voltage, frequency, and phase jumps both in a single-machine-to-infinite-bus and a network-wide electromagnetic transient simulation of the IEEE 14-bus system with 5 GFM inverters. The simulations provide insights into the proposed synchronization method and confirm the high potential of the method, which robustly secures synchronism under severe contingencies.

current limiting↗

Disentangling the hydrological and hydraulic controls on streamflow variability in Energy Exascale Earth System Model (E3SM) V2 – a case study in the Pantanal region

Abstract. Streamflow variability plays a crucial role in shaping the dynamics and sustainability of Earth's ecosystems, which can be simulated and projected by a river routing model coupled with a land surface model. However, the simulation of streamflow at large scales is subject to considerable uncertainties, primarily arising from two related processes: runoff generation (hydrological process) and river routing (hydraulic process). While both processes have impacts on streamflow variability, previous studies only calibrated one of the two processes to reduce biases in the simulated streamflow. Calibration focusing only on one process can result in unrealistic parameter values to compensate for the bias resulting from the other process; thus other water-related variables remain poorly simulated. In this study, we performed several experiments with the land and river components of the Energy Exascale Earth System Model (E3SM) over the Pantanal region to disentangle the hydrological and hydraulic controls on streamflow variability in coupled land–river simulations. Our results show that the generation of subsurface runoff is the most important factor for streamflow variability contributed by the runoff generation process, while floodplain storage effect and main-channel roughness have significant impacts on streamflow variability through the river routing process. We further propose a two-step procedure to robustly calibrate the two processes together. The impacts of runoff generation and river routing on streamflow are appropriately addressed with the two-step calibration, which may be adopted by developers of land surface and earth system models to improve the modeling of streamflow.

54 ENVIRONMENTAL SCIENCES↗

NASA’s first ground-based Galactic Cosmic Ray Simulator: Enabling a new era in space radiobiology research

With exciting new NASA plans for a sustainable return to the moon, astronauts will once again leave Earth’s protective magnetosphere only to endure higher levels of radiation from galactic cosmic radiation (GCR) and the possibility of a large solar particle event (SPE). Gateway, lunar landers, and surface habitats will be designed to protect crew against SPEs with vehicle optimization, storm shelter concepts, and/or active dosimetry; however, the ever penetrating GCR will continue to pose the most significant health risks especially as lunar missions increase in duration and as NASA sets its aspirations on Mars. The primary risks of concern include carcinogenesis, central nervous system (CNS) effects resulting in potential in-mission cognitive or behavioral impairment and/or late neurological disorders, degenerative tissue effects including circulatory and heart disease, as well as potential immune system decrements impacting multiple aspects of crew health. Characterization and mitigation of these risks requires a significant reduction in the large biological uncertainties of chronic (low-dose rate) heavy-ion exposures and the validation of countermeasures in a relevant space environment. Historically, most research on understanding space radiation-induced health risks has been performed using acute exposures of monoenergetic single-ion beams. However, the space radiation environment consists of a wide variety of ion species over a broad energy range. Using the fast beam switching and controls systems technology recently developed at the NASA Space Radiation Laboratory (NSRL) at Brookhaven National Laboratory, a new era in radiobiological research is possible. NASA has developed the “GCR Simulator” to generate a spectrum of ion beams that approximates the primary and secondary GCR field experienced at human organ locations within a deep-space vehicle. The majority of the dose is delivered from protons (approximately 65%–75%) and helium ions (approximately 10%–20%) with heavier ions (Z ≥ 3) contributing the remainder. The GCR simulator exposes state-of-the art cellular and animal model systems to 33 sequential beams including 4 proton energies plus degrader, 4 helium energies plus degrader, and the 5 heavy ions of C, O, Si, Ti, and Fe. A polyethylene degrader system is used with the 100 MeV/n H and He beams to provide a nearly continuous distribution of low-energy particles. A 500 mGy exposure, delivering doses from each of the 33 beams, requires approximately 75 minutes. To more closely simulate the low-dose rates found in space, sequential field exposures can be divided into daily fractions over 2 to 6 weeks, with individual beam fractions as low as 0.1 to 0.2 mGy. In the large beam configuration (60 × 60 cm 2 ), 54 special housing cages can accommodate 2 to 3 mice each for an approximately 75 min duration or 15 individually housed rats. On June 15, 2018, the NSRL made a significant achievement by completing the first operational run using the new GCR simulator. This paper discusses NASA’s innovative technology solution for a ground-based GCR simulator at the NSRL to accelerate our understanding and mitigation of health risks faced by astronauts. Ultimately, the GCR simulator will require validation across multiple radiogenic risks, endpoints, doses, and dose rates.

59 BASIC BIOLOGICAL SCIENCES↗

Scientific data from precipitation driver response model intercomparison project

This data descriptor reports the main scientific values from General Circulation Models (GCMs) in the Precipitation Driver and Response Model Intercomparison Project (PDRMIP). The purpose of the GCM simulations has been to enhance the scientific understanding of how changes in greenhouse gases, aerosols, and incoming solar radiation perturb the Earth’s radiation balance and its climate response in terms of changes in temperature and precipitation. Here we provide global and annual mean results for a large set of coupled atmospheric-ocean GCM simulations and a description of how to easily extract files from the dataset. The simulations consist of single idealized perturbations to the climate system and have been shown to achieve important insight in complex climate simulations. We therefore expect this data set to be valuable and highly used to understand simulations from complex GCMs and Earth System Models for various phases of the Coupled Model Intercomparison Project.

54 ENVIRONMENTAL SCIENCES↗

Cyber Physical Subsystems under Adverse Conditions

The United States power grid is built upon complex cyber-physical systems (CPS), including many distributed energy resources (DERs) and microgrid structures. Due to cross-disciplinary domains that govern the interplay between cyber and physical technologies that sustain DERs, it is difficult to confidently predict how these systems will react under adverse conditions such as faults and cyberattacks. This project utilized power hardware in the loop (PHiL) to gain system behavior knowledge and robust understanding through experimentation and observational science. It also produced a large volume of datasets to feed into other efforts to advance high-fidelity model simulations and to support the design of novel control approaches.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Assessing Cloud and Precipitation Properties on Temporal and Spatial Scales Using LASSO Simulations over ENA

Low clouds and precipitation representation remain a major source of uncertainty in Earth System Models (ESMs), particularly due to challenges in representing their sub-grid variability and scale-dependent sampling. This study evaluates the performance of preliminary simulations from the Large-Eddy Simulation (LES) ARM Symbiotic Simulation and Observation (LASSO) project over the Eastern North Atlantic (ENA), with a focus on liquid water path (LWP), ice water path (IWP), cloud fraction (CF), and surface precipitation simulated across closed-cell, open-cell, and transitional cloud regimes. Using LES (100 m horizontal grid spacing) driven by ERA5 and MERRA-2 reanalyses, we assess the representativeness of ground-based point observations by analyzing their correspondence to model-resolved spatial and temporal means. Results suggest that observational sampling of at least 6 hours is required to achieve consistency with domain-scale averages, in particular for observations that exhibit pronounced sub-grid heterogeneity, such as precipitation. ERA5-forced simulations exhibit improved spatial coherence and agreement with domain-averaged quantities when compared to MERRA-2 runs, with performance discrepancies largest for convective cloud conditions due to differences in forcing fidelity and temporal resolution. These findings highlight the importance of regime-aware model evaluation strategies and potentially demonstrate how LES can inform observation-model comparison practices and the development of cloud and precipitation parameterizations in ESMs.

Liang, Jiakun [University of Hawai'i at Manoa] (OR↗

Modeling the effects of active wake mixing on wake behavior through large-scale coherent structures

The use of active wake mixing (AWM) to mitigate downstream turbine wakes has created new opportunities for reducing power losses in wind farms. However, many current analytical or semi-empirical wake models do not capture the flow instabilities that are excited through the blade pitch actuation. In this work, we develop a framework, which accounts for the impacts of the large-scale coherent structures and turbulence on the mean flow, for modeling AWM. The framework uses a triple-decomposition approach for the unsteady flow field and models the mean flow and fine-scale turbulence with a parabolized Reynolds-averaged Navier–Stokes (RANS) system. The wave components are modeled using a simplified spatial linear stability formulation that captures the growth and evolution of the coherent structures. Comparisons with high-fidelity large eddy simulations (LESs) of the turbine wakes showed that this framework was able to capture the additional wake mixing and faster wake recovery in the far-wake regions for both the pulse and helix AWM strategies with minimal computational expense. In the near-wake region, some differences are observed in both the RANS velocity profiles and initial growth of the large-scale structures, which may be due to some simplifying assumptions used in the model.

17 WIND ENERGY↗

Material Characterization for Large Scale Additive Manufacturing (AM)

The objective of this project was to enable prediction of residual stresses and warpage for extrusion deposition additive manufacturing (EDAM) fabricated carbon fiber thermoplastic matrix parts with three different materials systems produced by Techmer. The materials selected include Polyphenylene sulfide reinforced with 50% by weight of carbon fiber (CF-PPS), Polyethersulfone reinforced with 25% by weight of carbon fiber (CF-PESU), Polysulfone reinforced with 25% by weight of carbon fiber (CF-PSU). ADDITIVE3D © , a physics-based simulation workflow for EDAM, provided the simulation capabilities required for this project. Simulation predictions were validated against measurements carried out during and after the printing process carried out in the CAMRI and LSAM systems . Predictions for temperature, degree of crystallinity and deformation were carried out for the three material systems and two different geometries. Predictions for temperature were correlated very well with the experimental measurements for the two geometries printed using the three-material systems. The crystallinity level was verified for CF-PPS. The predictions for part deformation were in good agreement with the experimental measurements. In the best-case, predictions were within 8% of the maximum displacement observed in the 3-direction whereas predictions were within 14% for the worst-case. The adoption of this technology in commercial large-scale EDAM production processes would dramatically reduce the costs associated with producing articles by that process. Many thousands of dollars in materials, energy, and machine time could be saved by utilizing this simulation technology to develop articles rather than iterative printings to arrive at the optimal or correct design. The avoidance of a single failed print has the possibility of saving tens of thousands of dollars involved in the cost of material, machine and operators’ time.

36 MATERIALS SCIENCE↗

SAM Code Enhancements for Modeling of Liquid Metal-Cooled Fast Reactor Concepts

The SAM code is under development and supported by DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. These advanced reactor concepts incorporate novel and improved approaches to achieve safety and economic feasibility. This report summarizes two major efforts in addressing the modeling gaps in SAM for liquid-metal-cooled fast reactor (LMFR) applications, i.e. thermal mixing and stratification phenomena in large pools and corrosion-oxidation of components in flowing lead. A new one-dimensional model for thermal mixing and stratification effects in large pools and enclosures is developed and implemented. Thermal mixing and stratification occur when fluid enters a pool at a temperature different than the bulk fluid itself, a scenario often encountered during transients in pool-type systems. These phenomena are critical for the safety of reactors, impacting phenomena like natural circulation, which is essential for passive cooling. The improved model in SAM addresses limitations of state-of-the-art approaches by combining one-dimensional (1D) channels, representing the coolant jet flow, with lumped-parameter zero-dimensional (0D) pools, representing the rest of coolant in the tank. Energy exchange between the 1D jet and the 0D pools is based on heat transfer correlations calibrated against 3D simulations. It is verified that this model can handle various flow configurations, including hot jets in colder pools, cold jets in hotter pools, and the presence of features like ceilings, free surfaces, and obstacles. Additionally, validation against experimental data demonstrates the ability of the model to capture mixing and stratification effects in a wide range of conditions. The flexibility and improved accuracy of the new model make it a valuable tool for reactor safety analysis, allowing for the simulation of different geometries encountered in advanced reactors. A system-level corrosion modeling capability is developed and implemented in SAM to support Lead Fast Reactor (LFR) development. Although the initial focus of this capability will be on LFR application, this can later be expanded to include other liquid metals such as Lead-Bismuth Eutectic (LBE) and PbLi. This report summarizes the common corrosion mitigation strategies and outlines the progress on implementing and validating a corrosion-oxidation model in SAM. Verification and validation of the corrosion-oxidation portion of the model was performed using analytical solution and measured data from samples tested in the non-isothermal pumped lead loop at IPPE Obninsk. The iron transport and corrosion/precipitation portion of the model was assessed using an analytical model and measured corrosion depths from a natural convection lead loop experiment performed at CEA. It is demonstrated that the model implemented in SAM performed well in these assessments.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

The Hunga Volcanic Eruption Atmospheric Impacts Report

On 15 January 2022 a highly explosive eruption of the Hunga volcano occurred in the Kingdom of Tonga in the South Pacific Ocean (175°24’ W, 20°33’ S). The Volcanic Explosivity Index (VEI) 6 eruption originated from a shallow submarine vent, making it distinct from large subaerial eruptions of recent decades (e.g., 1982 El Chichón, 1991 Mt. Pinatubo). In particular, seawater enhanced explosivity and dampened sulfur dioxide (SO 2 ) emissions. The eruption was the culmination of ~1 month of precursory activity; however, the timing and size of the eruption were unexpected, partly due to the challenges of monitoring submarine volcanoes. The stratospheric hydration caused by the eruption was unprecedented in magnitude, altitude, and duration in the satellite record. This Executive Summary reflects the current assessment of the Hunga eruption and its impact on the climate system. We report key observations of the eruption and its aftermath, as well as simulations of its impact by global chemistry-climate models. The Hunga eruption had an unprecedented impact on the stratosphere and mesosphere due to the plume height and large water content, which increased the global stratospheric water vapour burden by 10%. Most of this water has remained in the atmosphere into 2025. However, Hunga’s net impact on surface climate was small compared to that of earlier large-magnitude volcanic eruptions, due to limited sulfate aerosol loading in the stratosphere and the high altitude of the water vapour injection.

58 GEOSCIENCES↗

Analysis of ducted fuel injection at high-pressure transcritical conditions using large-eddy simulations

Ducted fuel injection (DFI) is a proposed fuel injection concept for achieving substantial reductions in emissions. In this concept, the fuel is injected through a coannular duct, resulting in increased fuel-air mixing and minimized formation of soot and other unwanted combustion products. Apart from comprehensive experimental investigations on DFI, so far computational studies have been limited to single-point Reynolds-averaged Navier Stokes simulations. Therefore, the objective of this work is to complement these studies by performing large-eddy simulations using a diffuse-interface method to examine the physical mechanisms and combustion processes of DFI, specifically focusing on the mixing process and the effect of fuel-ducting on combustion and pollutant emissions. To this end, finite-rate chemistry simulations are performed of the DFI configuration corresponding to the Engine Combustion Network Spray A injector at transcritical conditions (n-dodecane fuel, 60 bar pressure and 1000 K temperature chamber conditions). A two-equation soot model is employed for the qualitative analysis of soot emissions. Direct comparisons of averaged and instantaneous flow field results with the Spray A configuration are performed to assess the effect of DFI on the first- and second-stage ignition and soot formation. Compared to the free-spray condition, the results show that the DFI case exhibits a combination of (i) increased mass flow rate and entrained air, (ii) larger pressure drop magnitude and flow velocity, and (iii) a closer-to-stoichiometric mixture composition (both globally and locally), each of which is conjectured to contribute toward reduced soot production.

33 ADVANCED PROPULSION SYSTEMS↗

A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials

Atomic disorder can strongly influence material properties such as charge transport, optical response, and catalytic activity. However, efficiently modeling these disorder effects remains challenging for first-principles methods due to the cost of sampling large configurational spaces and computing complex physical quantities. Recent advances of machine learning techniques, particularly graph neural networks (GNNs), has enabled the efficient and accurate predictions of complex material properties, offering promising tools for studying disordered systems. In this work, we present a general machine-learning-assisted computational framework that integrates equivariant GNNs with Monte Carlo simulations to compute the thermodynamic and ensemble-averaged functional properties of disordered materials. Using the surface-termination-disordered MXene monolayer Ti 3 C 2 T 2–x as a representative system, we find that electrical conductivity exhibits an emergent peak near the order–disorder phase transition temperature due to the interplay between electron scattering and doping. In contrast, optical conductivity remains largely insensitive to local atomic disorder and reflects the global surface chemical composition. These results highlight the role of atomic disorder in affecting material properties and demonstrate the potential of our approach for statistically modeling disorder effects in a wide range of materials such as high-entropy alloys and spin liquids.

MXene↗

Multi-Federate Co-Convergence with HELICS

In co-simulation studies, convergence refers to the ability of different simulation tools involved to achieve a consistent and stable solution. Convergence is a critical aspect of co-simulation as it determines the accuracy of the results obtained from the simulation. Convergence in co-simulation studies depends on several factors, this includes system complexity, the accuracy of the models used, and the numerical methods employed by the simulation tools. It is essential to ensure that the coupling interfaces between the different tools are designed to allow for data exchange in a consistent and accurate manner. Hierarchical Engine for Large-scale Infrastructure Co-Simulation (HELICS) is an open-source co-simulation framework developed for the energy domain. This paper explores the convergence performance of a set of co-simulation use cases. We further explore the use of a co-convergence helper federate to help with co-simulation convergence. The convergence efficacy of several algorithms (both gradient-based and gradient-free) is tested against these use cases. Finally, the sensitivity of these algorithms to several factors, such as system scaling and others, is tested and detailed in this paper. Our results show that for a subset of use cases, the co-convergence helper federate is able to improve co-simulation convergence significantly.

co-convergence↗