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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11

GSplit: Scaling Graph Neural Network Training on Large Graphs via Split-Parallelism

Graph neural networks (GNNs), an emerging class of machine learning models for graphs, have gained popularity for their superior performance in various graph analytical tasks. Mini-batch training is commonly used to train GNNs on large graphs, and data parallelism is the standard approach to scale mini-batch training across multiple GPUs. Data parallel approaches contain redundant work as subgraphs sampled by different GPUs contain significant overlap. To address this issue, we introduce a hybrid parallel mini-batch training paradigm called Split parallelism. Split parallelism avoids redundant work by splitting the sampling, loading, and training of each mini-batch across multiple GPUs. Split parallelism, however, introduces communication overheads that can be more than the savings from removing redundant work. We further present a lightweight partitioning algorithm that probabilistically minimizes these overheads. We implement spllit parllelism in GSplit and show that it outperforms state-of-the-art mini-batch training systems like DGL, Quiver, and P3.

Lim, Seung-Hwan [ORNL] (ORCID:0000000194616866)↗

A Moving Embedded Boundary Approach for the Compressible Navier-Stokes Equations in a Block-Structured Adaptive Refinement Framework

A computational technique has been developed to perform compressible flow simulations involving moving boundaries using an embedded boundary approach within the block-structured adaptive mesh refinement (SAMR) framework of AMReX [1], [91], [92]. We leverage the SAMR capability to obtain quantitatively accurate results whilst using robust, second-order finite volume schemes. A conservative, unsplit, cut-cell approach is utilized and a ghost-cell approach is developed for computing the flux on the moving, embedded boundary faces. A third-order least-squares formulation has been developed to compute the wall velocity gradients, and was found to significantly improve the performance of the solver in terms of the quantitative comparison of surface quantities such as the skin friction coefficient. Various test cases are performed to validate the method, and compared with analytical, experimental, and other numerical results in literature. Inviscid and viscous test cases are performed that span a wide regime of flow speeds - acoustic (harmonically pulsating sphere), smooth flows (expansion fan created by a receding piston) and flows with shocks (shock-cylinder interaction, shock-wedge interaction, pitching NACA 0012 airfoil and shock-cone interaction). A closed system with moving boundaries - an oscillating piston in a cylinder, showed that the percentage error in mass within the system decreases with refinement, demonstrating that the numerical scheme is conservative with grid refinement, but is not discretely conservative. Viscous test cases involve that of a horizontally moving cylinder at Re = 40, an inline oscillating cylinder at Re = 100, and a transversely oscillating cylinder at Re = 185. The judicious use of adaptive mesh refinement with appropriate refinement criteria to capture the regions of interest leads to well-resolved flow features, and good quantitative comparison is observed with the results available in literature.

adaptive refinement↗

Investigating the relationship between radial pre-stress magnitude and ballistic projectile dwell in heavy confined ceramic targets

A series of bare silicon carbide ceramic armour disks were manufactured with high-strength steel containment to induce varying magnitudes of radial pre-stress. The induced radial stresses, ranging from 0 to 900 MPa, were measured via neutron diffraction and verified by comparison with numerical calculations. Four targets of each configuration, referred to as slip-fit, moderate pre-stress, and high pre-stress, were subject to ballistic testing with hemispherical-nose, tungsten heavy alloy long rod projectiles to determine the interface defeat transition velocity. In-situ diagnostics were unsuccessful in aiding the identification of interface defeat, necessitating a reliance on post-mortem assessment. A transition velocity of approx. 1000 m/s was identified for the unstressed target, increasing to approx. 1200 m/s for the pre-stressed configurations. No performance effect was discernible between the moderate (372 MPa) and high (899 MPa) pre-stress configurations, suggesting that an optimal performance may be achieved for lower pre-stress levels (i.e., <372 MPa). Additionally, the test results were compared with four semi-analytical predictions of interface defeat performance and good agreement was found, albeit with significant range in the model predictions.

42 ENGINEERING↗

Analytical modeling for redox flow battery design

Deeper market penetration of redox flow batteries requires optimization of the cell performance. Though important for optimization, detailed analytical solutions have not been developed for electrolyte flow, mass and charge transport, and reaction kinetics within redox flow batteries. To this end, here we present analytical solutions to active species concentration and over-potential based on advection-diffusion transport for ions and Bulter-Volmer model for interface reaction kinetics. The solutions were validated with results from a finite element model. These solutions were then applied to investigate the relationship between over-potential and state of charge, current density, reaction rate constant, flow velocity, diffusivity, total active species concentration, and electrode structure. Explicit formulas were identified for minimum activation over-potential and limiting current density as well as their dependence on electrolyte properties, operation conditions, and electrode structure. With our new mathematical formulas, this work provides a theoretical framework for flow battery design.

25 ENERGY STORAGE↗

Jipole: A Differentiable ipole-based Code for Radiative Transfer in Curved Spacetimes

Recent imaging of supermassive black holes by the Event Horizon Telescope has relied on exhaustive parameter-space searches, matching observations to large, precomputed libraries of theoretical models. As observational data become increasingly precise, the limitations of this computationally expensive approach grow more acute, creating a pressing need for more efficient methods. In this work, we present Jipole, an automatically differentiable (AD), ipole-based code for radiative transfer in curved spacetimes, designed to compute image gradients with respect to underlying model parameters. These gradients quantify how parameter changes—such as the black hole’s spin or the observer’s inclination—affect the image, enabling more efficient parameter estimation and reducing the number of required images. We validate Jipole against ipole in two analytical tests and then compare pixelwise intensity derivatives from AD with those from finite-difference methods. We then demonstrate the utility of these gradients by performing parameter recovery for an analytical model in three increasingly complex cases for the injected image: ideal, blurred, and blurred with added noise. In most cases, high-accuracy fits are obtained in only a few optimization steps, failing only in cases with extremely low signal-to-noise ratios. These results highlight the potential of AD-based methods to accelerate robust, high-fidelity model-data comparisons in current and future black hole imaging efforts.

79 ASTRONOMY AND ASTROPHYSICS↗

De-Risking Large-Scale PV Systems Through Data Analytics

Large-scale photovoltaic system performance analysis is being conducted within the US Department of Energy's-sponsored PV Fleet Performance Data Initiative. This collaboration with commercial PV system owners collects and evaluates PV field performance data, and provides reports on aggregated results. Drawing on over 2200 sites across the US and over 24,000 separate PV inverters we have collected in excess of 8.3 gigawatts (GW) of performance data, representing 6-7% of the entire US installed PV capacity. A mixture of utility-scale and large commercial systems are represented, averaging 4.1 megawatts (MW) in size and 5 years in age. Initial results show average system degradation rates at -0.75% / year, which is slightly higher than historically reported module-level values of -0.5%/year. We also found that the availability of systems averaged 97.7%, which is lower than the typical 99% uptime assumed by many project economic forecasts. Given these results, we compared monthly performance with expected production values, based on satellite weather data and a simple PVWatts performance model. We found that systems were performing within 10% of monthly expectation over 90% of the time, with a fleet average vs expected monthly value of 0.994. We also evaluated the impact of extreme weather events on system performance, and found a range of short-term and longer-term performance effects ranging from grid outage, system downtime, module damage and accelerated long-term degradation rate.

analysis↗

Improving Progressive Retrieval for HPC Scientific Data using Deep Neural Network

As the disparity between compute and I/O on high-performance computing systems has continued to widen, it has become increasingly difficult to perform post-hoc data analytics on full-resolution scientific simulation data due to the high I/O cost. Error-bounded data decomposition and progressive data retrieval framework has recently been developed to address such a challenge by performing data decomposition before storage and reading only part of the decomposed data when necessary. However, the performance of the progressive retrieval framework has been suffering from the over-pessimistic error control theory, such that the achieved maximum error of recomposed data is significantly lower than the required error. Therefore, more data than required is fetched for recomposition, incurring additional I/O overhead. In order to tackle this issue, we propose a DNN-based progressive retrieval framework that can better identify the minimum amount of data to be retrieved. Our contributions are as follows: 1) We provide an in-depth investigation of the recently developed progressive retrieval framework; 2) We propose two designs of prediction models (named D-MGARD and E-MGARD) to estimate the amount of retrieved data size based on error bounds. 3) We evaluate our proposed solutions using scientific datasets generated by real-world simulations from two domains. Evaluation results demonstrate the effectiveness of our solution in accurately predicting the amount of retrieval data size, as well as the advantages of our solution over the traditional approach to reducing the I/O overhead. Based on our evaluation, our solution is shown to read significantly less data (5% - 40% with D-MGARD, 20% - 80% with E-MGARD).

Wang, Jinzhen↗

Autonomy Loops for Monitoring, Operational Data Analytics, Feedback, and Response in HPC Operations

Many High Performance Computing (HPC) facilities have developed and deployed frameworks in support of continuous monitoring and operational data analytics (MODA) to help improve efficiency and throughput. Because of the complexity and scale of systems and workflows and the need for low-latency response to address dynamic circumstances, automated feedback and response have the potential to be more effective than current human-in-the-loop approaches which are laborious and error prone. Progress has been limited, however, by factors such as the lack of infrastructure and feedback hooks, and successful deployment is often site- and case-specific. In this position paper we report on the outcomes and plans from a recent Dagstuhl Seminar, seeking to carve a path for community progress in the development of autonomous feedback loops for MODA, based on the established formalism of similar (MAPE-K) loops in autonomous computing and self-adaptive systems. By defining and developing such loops for significant cases experienced across HPC sites, we seek to extract commonalities and develop conventions that will facilitate interoperability and interchangeability with system hardware, software, and applications across different sites, and will motivate vendors and others to provide telemetry interfaces and feedback hooks to enable community development and pervasive deployment of MODA autonomy loops.

autonomy loops↗

Analytical Functions for 200 West Pump-and-Treat SCADA Sensor Data

Historical operations at the U.S. Department of Energy’s Hanford Site included disposal of waste fluids to the subsurface in the 200 West Area on the Hanford Central Plateau. Subsequent infiltration of fluids has resulted in groundwater contamination with carbon tetrachloride, nitrate, uranium, technetium-99, and other contaminants. A pump-and-treat (P&T) system, with an extraction/injection well network and an aboveground treatment plant, was implemented as part of interim and final remedies in the 200 West area. The HYPATIA single-page web application (part of the SOCRATES suite) is being developed to provide access to and analysis of chemistry and treatment facility sensor data for this 200 West P&T system. For the web application, analytical algorithms were developed to perform summing, differencing, smoothing, outlier detection, change-point detection, mass flow rate, and injectivity calculations on the data. Candidate algorithms were identified and tested, with the best-performing algorithms then assembled for implementation in HYPATIA. Because HYPATIA is hosted on the Amazon Web Services (AWS) cloud computing platform, algorithms were implemented in a back-end AWS Lambda function that can be called by the HYPATIA front end. The Lambda function applies the requested data processing to specified data via functions written in R, Python, and JavaScript. Development, testing, and review of the data analysis algorithms was completed under an NQA-1 quality program. This new HYPATIA functionality will provide information to support site decisions regarding P&T system performance and optimization.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Validation of SPH code Spheral to model interacting solid bodies in a supersonic flow

Contemporary discussions of planetary defense involve analyzing the risks posed by smaller sized, 20 to 200 m diameter, asteroids which are capable of breaking up in the atmosphere and generating a blast wave. Consequence assessments for this size class of asteroids are performed through fast-running analytic or semi-analytic models which are informed by high-fidelity hydrocode simulations of asteroid entry and breakup. However, insufficient historical data necessitates validating the independent physical processes which dominate airburst events. Here, the Fluid Solid Interface Smoothed Particle Hydrodynamics solver was previously used by Pearl et al. in 2023 to model the Chelyabinsk airburst and is used here to perform a series of validation simulations. The first effort involves modeling a cylinder in a hypersonic flow and comparing the bow shock geometry to that predicted by analytic theory. The second effort involves modeling the separation of two spherical bodies in supersonic flow and validating against experimental footage. Combined, these exercises demonstrate the ability of the code to model the flight-path of interacting solid bodies in a hypersonic flow.

Airburst↗

Electric Water Heaters for Transactive Systems: Model Evaluations and Performance Quantification

Electric water heaters (EWHs) are opportune appliances for implementing demand-side control. EWH models serve as a fundamental step toward accurately estimating EWH flexibility potential and designing proper control strategies. Existing studies have adapted numerous modeling approaches in evaluating the potential of EWHs for a variety of grid applications. This paper presents an analytical study that evaluates the performance of state-of-art EWH models in terms of accuracy and computational complexity for adaptation in evaluation studies for the transactive system. The work proposes a transactive control strategy that optimally utilizes the thermal inertia of EWHs for providing grid services. Here, the performance of the control strategy and the impact of modeling accuracy is evaluated for device-level and feeder-level use cases using the IEEE 123 node test distribution system appropriately populated with EWHs. The simulation results illustrate the effectiveness of the control strategy in reducing the feeder demand during peak period by 13% and also quantities the impact of using simplified modeling approaches for determining the potential of EWHs for providing grid services.

42 ENGINEERING↗

Construction of a Code Verification Matrix for Heat Conduction With Finite Element Code Applications

When establishing the pedigree of a simulation tool, code verification is used to ensure that the implemented numerical algorithm is a faithful representation of its underlying mathematical model. During this process, numerical results on various meshes are systematically compared to a reference analytic solution. The selection of analytic solutions can be a laborious process, as it is difficult to establish adequate code confidence without performing redundant work. In this report we address this issue by applying a physics-based process that establishes a set of reference problems. In this process, code simulation options are categorized and systematically tested, which ensures that gaps in testing are easily identified and addressed. The resulting problems are primarily intended for code verification analysis but may also be useful for comparison to other simulation codes, troubleshooting activities, or training exercises. The process is used to select fifteen code verification problems relevant for the one-dimensional steady-state heat conduction equation. These problems are applicable to a wide variety of simulation tools, but, in this work, a demonstration is performed using the finite element-based nuclear fuel performance code BISON. Convergence to the analytic solution at the theoretical rate is quantified for a selection of the problems, which establishes a baseline pedigree for the code. Not only can this standard set of conduction solutions be used for verification of other codes, but also the physics-based process for selecting problems can be utilized to quantify and expand testing for any simulation tool.

42 ENGINEERING↗

A Performance Portable, Fully Implicit Landau Collision Operator with Batched Linear Solvers

Modern accelerators use hierarchical parallel programming models that enable massive multithreading within a processing element (PE), with multiple PEs per device driven by traditional processes. Batching is a technique for exposing PE-level parallelism in algorithms that have traditionally run on MPI processes or multiple threads within a single process. Opportunities for batching arise in, for example, kinetic discretizations of magnetized plasmas where collisions are advanced in velocity space at each spatial point independently. This paper builds on previous work on a high-performance, fully nonlinear, Landau collision operator by batching the linear solver, as well as batching the spatial point problems and adding new support for multiple grids for multiscale, multispecies problems. An anisotropic relaxation verification test that agrees well with previously published results and analytical models is presented. The performance results from NVIDIA A100 and AMD MI250X nodes are presented with hardware utilization analysis for each architecture. Finally, the entire implicit Landau operator time advance is implemented in Kokkos for performance portability, running entirely on the device and is available in the PETSc numerical library.

97 MATHEMATICS AND COMPUTING↗

Exploring the Use of Novel Spatial Accelerators in Scientific Applications

Driven by the need to find alternative accelerators which can viably replace GPUs in next-generation Supercomputing systems, this paper proposes a methodology to enable agile application/hardware co-design. The application-first methodology provides the ability to come up with design of accelerators while working with real-world workloads, available accelerators, and system software. The iterative design process targets a set of kernels in a workload for performance estimates that can prune the design space for later phases of detailed architectural evaluations. To this effect, in this paper, a novel data-parallel device model is introduced that simulates the latency of performance-sensitive operations in an accelerator including data transfers and kernel computation using multi-core CPUs. The use of off-the-shelf simulators, such as pre-RTL simulator Aladdin or multiple tools available for exploring the design of deep neural network accelerators (e.g., Timeloop) is demonstrated for evaluation of various accelerator designs using applications with realistic inputs. Examples of multiple device configurations that are instantiable in a system are explored to evaluate the performance benefit of deploying novel accelerators. The proposed device is integrated with a programming model and system software to potentially explore the impacts of high-level programming languages/compilers and low-level effects such as task scheduling on multiple accelerators. We analyze our methodology for a set of applications that represent high-performance computing (HPC) and graph analytics. The applications include a computational chemistry kernel realized using tensor contractions, triangle counting, GraphSAGE and Breadth-first Search. These applications include kernels such as dense matrix-dense matrix multiplication, sparse matrix-spare matrix multiplication, and sparse matrix-dense vector multiplication. Our results indicate potential performance benefits and insights for system design by including accelerators that realize these kernels along-side general purpose accelerators.

AI, codesign, Accelerated Computing, Modeling and ↗

Predictive Modeling and Diagnostic Monitoring of Extreme Science Workflows (Final Report)

This proposal addresses a critical issue of performance prediction identified in the report from the ASCR \Computational Modeling of Big Networks (COMBINE)" workshop: "end-to-end performance is not predictable due to a variety of factors. Even when some performance forecasts or predictions can be made, they often cannot explain the reasons why some predictions fail." We will develop new analytical models to predict the end-to-end performance of scientific workflows on DOE computing infrastructures, and use simulations and experimentation to validate and refine these models, as well as to pinpoint the sources of model inaccuracy. We will also use these models to help diagnose application and infrastructure problems, and to adapt the system based on this diagnosis. This section provides background in the areas relevant to the proposed work. RPI’s specific tasks within the Panorama project are as follows: (1) Develop Aspen-Simulation interface for Workflow Model Driven Simulation. (2) Validate manual performance models of two target workflow scenarios with empirical measurement and simulation. (3) Extend ROSS-Aspen API to simulate workflow descriptions when required. (4) Validate Aspen performance models of two target workflow scenarios with automatic performance model empirical measurement and simulation. (5) Design and implement final system to automatically generate Aspen performance models from workflow descriptions (including methods to compensate for limitations of Aspen analytical models). (6) Validate improved Aspen performance models with target workflow on production infrastructure. To date, all the project milestones assigned to us where reached within the best of our abilities over the course of the project performance period. Below describes the key outcome from our collaborative research in a system named, Durango .

97 MATHEMATICS AND COMPUTING↗

Final Report on Aerosol Pretreatment Technology Performance and Benchmarking

Solvent-based post-combustion CO 2 capture (PCC) technology remains one of the leading methods to combat global CO 2 emissions produced from large-scale coal-fired power production. Advanced solventbased PCC technology has made significant improvements in design and performance that reduce capital and operating costs to enable its commercial use. Key to low cost, manageable logistics, and environmentally safe operation of solvent-based PCC technology are minimal solvent losses from the process through the treated gas stream exiting PCC plant absorbers. High flue gas aerosol particle concentrations (>10 5 particles/cm 3 ) for particles in the range of 70-200 nm have been shown to cause significant amine solvent losses for solvent-based PCC processes through several mechanisms including absorption of solvent and water into growing aerosol particles. Flue gas aerosol pretreatment technology is the only realistic and economically attractive method to reduce very high aerosol particle concentrations (>10 7 particles/cm 3 ) to enable solvent-based PCC for existing power plants lacking sufficient particle removal systems, such as baghouses. The overall goal of this project was to design, construct, independently test, and evaluate three flue gas aerosol pretreatment technologies identified to significantly reduce high aerosol particle concentrations (>10 7 particles/cm 3 ) in the 70-200 nm particle size range: (1) a novel, high-velocity water injection spray concept developed by RWE and tested by Linde, (2) an innovative electrostatic precipitator (ESP) device with optimized operating conditions developed by Washington University in St. Louis (WUSTL), and (3) a non-regenerative sorbent-based filter technology developed by InnoSepra for SO x and NO x removal from coal-fired power plant flue gas. Each technology has been validated with tests on 500-1000 scfm of actual coal-fired flue gas and evaluated in terms of particle removal efficiency (%), cost competitiveness, and environmental impact. Aerosol measurements were performed upstream and downstream of each aerosol reduction unit during independent testing of each technology using advanced instrumentation and analytical methods provided by WUSTL. To perform aerosol measurements, isokinetic probes were inserted into flanged pipes attached to the flue gas piping, and a small suction pump was used to sample gas containing aerosol particles. Aerosol particle number concentrations (# particles/cm 3 ) and size distributions were then measured using a scanning mobility particle sizer (SMPS, TSI Inc.) for very fine particles (<1,000 nm) and a particle counter manufactured by GRIMM for particles larger than 1,000 nm. This report summarizes the aerosol removal performance results from pilot scale testing of each technology. Performance results have been benchmarked against pre-defined targets and other flue gas aerosol pretreatment technologies with documented performance. Linde Gas North America LLC has been the prime contractor to DOE responsible for overall project management and provided the design for the high-velocity water spray-based aerosol removal technology based on a design concept developed by the German utility company RWE.

20 FOSSIL-FUELED POWER PLANTS↗

Transport coefficient sensitivities in a semi-analytic model for magnetized liner inertial fusion

Performance of magnetized liner inertial fusion (MagLIF) experiments is highly dependent on transport processes including magnetized heat flows and magnetic flux losses. Magnetohydrodynamic simulations used to model these experiments require a choice of model for the transport coefficients, which are the constants of proportionality relating driving terms, such as temperature gradients and currents, to the associated heat and magnetic field transport. The coefficients have been the subject of repeated recalculation using various methods throughout the years. Using a semi-analytic MagLIF model, we compare models for the transport coefficients. The choice of model modifies magnetic-flux losses caused by the Nernst thermoelectric effect and thermal conduction losses. We present simulated results from parameter scans conducted in order to compare the effects of the different models on parameters of interest in MagLIF. In some regions of parameter space, discrepancies of up to 38% are found in integrated quantities like the fusion yield. These results may serve as a guide for experimental validation of the various models, particularly as laser preheat energies and initial axial field strengths are increased on MagLIF experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Effects of pillar design on the thermal performance of vacuum-insulated glazing

Vacuum-insulated glazing (VIG) with a low-emittance coating has a great market potential as an effective transparent insulator. The thermal insulating performance of VIG is determined by its design, including material selection and configuration of different components. Thermal conductance of the vacuum gap as a transport bottleneck is one of the primary factors controlling the thermal transport across VIG. In particular, because support pillars provide the main thermal transport channels across the vacuum gap, increasing the pillar thermal resistance is a key strategy for creating effective thermal insulation while maintaining the vacuum space. Here, the effects of various pillar design parameters, such as thermal conductivity, geometry, and arrangement, on the VIG thermal performance were comprehensively investigated via the finite element method. In addition, analytical models for thermal transport were examined and thermal conductance across the VIG unit was experimentally measured for validation. The pillar design parameters, especially the height, shape, spacing, and arrangement of the pillars, showed significant effects on the thermal performance of VIG. This research also shows that the smaller contact area for horizontal pillars can effectively decrease the heat loss by more than 30%. Because current VIG analytical equations of thermal performance are only applicable to cylindrical pillars, an analytical equation that can better describe the thermal performance of rectangular parallelepiped pillars is presented, along with a discussion about the mechanism of thermal transfer for different pillar shapes. Thermo-mechanical analyses based on 3D FEM simulations can provide valuable insights into the effect of various design parameters on the overall performance the VIG, allowing for the development of an optimal VIG design.

36 MATERIALS SCIENCE↗