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DOE OSTI2024

Modeling Distributed Computing Infrastructures for HEP Applications

Predicting the performance of various infrastructure design options in complex federated infrastructures with computing sites distributed over a wide area network that support a plethora of users and workflows, such as the Worldwide LHC Computing Grid (WLCG), is not trivial. Due to the complexity and size of these infrastructures, it is not feasible to deploy experimental test-beds at large scales merely for the purpose of comparing and evaluating alternate designs. An alternative is to study the behaviours of these systems using simulation. This approach has been used successfully in the past to identify efficient and practical infrastructure designs for High Energy Physics (HEP). A prominent example is the Monarc simulation framework, which was used to study the initial structure of the WLCG. New simulation capabilities are needed to simulate large-scale heterogeneous computing systems with complex networks, data access and caching patterns. A modern tool to simulate HEP workloads that execute on distributed computing infrastructures based on the SimGrid and WRENCH simulation frameworks is outlined. Studies of its accuracy and scalability are presented using HEP as a case-study. Hypothetical adjustments to prevailing computing architectures in HEP are studied providing insights into the dynamics of a part of the WLCG and candidates for improvements.

Horzela, Maximilian↗

DOE OSTI2026

Regularizing INR with Diffusion Prior for Self-Supervised 3D Reconstruction OF Neutron Computed Tomography Data

Recently, generative diffusion priors have made huge strides as inverse problem solvers, including the ability to be adapted for inference on out-of-distribution data. Concurrently, implicit neural representations (INRs) have emerged as fast and lightweight inverse imaging solvers that are amenable to hybrid approaches that combine learned priors with traditional inverse problem formulations. In this paper, we present a diffusive computed tomography (CT) inversion framework for regularizing INRs called Diffusive INR (DINR), designed to enable high-quality reconstruction from sparse-view neutron CT. Pretrained purely on synthetic data, DINR is evaluated on simulated and experimentally obtained observations of concrete microstructures, where traditional reconstruction methods suffer substantial degradation when the number of views is reduced. Our approach delivers superior performance, reduces reconstruction artifacts, and achieves gains in PSNR and SSIM, enabling accurate micro-structural characterization even under extreme data limitations compared to state-of-the-art sparse-view reconstruction techniques.

Hossain, Maliha [ORNL]↗

DOE OSTI2019

Modeling and Simulation Tool to Improve Urban Search Planning (NA22 Final Report)

The venture project Tool to Improve Urban Search Planning (LL14-V-Urban Search Planning ToolPD3RS) supported two major types of effort: 1) development of a software prototype search planning tool, with the goal of transitioning the tool to operational users for evaluation and possible adoption; 2) enabling research to better understand the radiation characteristics of an urban environment, with implications for deployment of radiation detection systems in that environment. The first effort has resulted in prototype software, Optimization Planning Tool for Urban Search (OPTUS), that has been distributed to a limited set of potential users, including users within the NNSA emergency response community. The second effort supported various research topics including high fidelity radiation transport modeling in urban environments, measurement campaigns for model validation, development of vehicle-based high purity germanium (HPGe) detector systems and supporting data analysis, and computational capabilities for archiving and managing large data sets. While some of these related efforts have informed the models and software design of the OPTUS tool, in large part they pursued more basic research, some of which has evolved into separate DNN R&D projects. Project performers included Oak Ridge National Laboratory (ORNL), Lawrence Berkeley National Laboratory (LBNL) and the Remote Sensing Laboratory (RSL), in addition to Lawrence Livermore Laboratory (LLNL), the project lead. The project also supported university research, including several internships at the laboratories.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1992

Inverse design of a proper number, shapes, sizes, and locations of coolant flow passages

During the past several years we have developed an inverse method that allows a thermal cooling system designer to determine proper sizes, shapes, and locations of coolant passages (holes) in, say, an internally cooled turbine blade, a scram jet strut, a rocket chamber wall, etc. Using this method the designer can enforce a desired heat flux distribution on the hot outer surface of the object, while simultaneously enforcing desired temperature distributions on the same hot outer surface as well as on the cooled interior surfaces of each of the coolant passages. This constitutes an over-specified problem which is solved by allowing the number, sizes, locations and shapes of the holes to adjust iteratively until the final internally cooled configuration satisfies the over-specified surface thermal conditions and the governing equation for the steady temperature field. The problem is solved by minimizing an error function expressing the difference between the specified and the computed hot surface heat fluxes. The temperature field analysis was performed using our highly accurate boundary integral element code with linearly varying temperature along straight surface panels. Examples of the inverse design applied to internally cooled turbine blades and scram jet struts (coated and non-coated) having circular and non-circular coolant flow passages will be shown.

George S. Dulikravich↗

NASA NTRSDate not supplied

X-57 “Maxwell” High-Lift Propeller Testing and Model Development

NASA’s X-57 “Maxwell” distributed electric propulsion flight demonstrator has a high-lift system that includes 12 fixed-pitch high-lift propellers located upstream of the wing leading edge for lift augmentation at low speeds. These high-lift propellers are not required at higher speeds and are folded conformally along the nacelles to reduce drag when not in operation. Aircraft performance models and flight simulations incorporate propeller performance to predict thrust, moments, and power consumption and propeller model accuracy is important in identifying safe operating regimes for this aircraft. Current high-lift propeller performance models have been verified and calibrated against numerous computational fluid dynamics analyses under a variety of flight conditions. We performed a series of full-scale wind tunnel tests at the NASA Langley Research Center Low Speed Aeroacoustic Wind Tunnel to further validate these models, to identify any adverse operating conditions for these propellers, and to assess the accuracy of the facility’s new Propeller Test Stand. The results indicate that the models accurately predicted performance and that the right-handed propeller showed lower torque and thrust for a given propeller speed compared to the left-handed version. Acoustic data support these measurements, showing higher tonal noise for the left versus right propeller. We suspect this is due to slight differences in the material properties between the early production (right) and more recent (left) blade sets leading to greater detwisting in the right-handed blades under load. Both propellers demonstrated very stable operation throughout the test including during deployment, stowing, and windmilling. Furthermore, high-speed imagery of the spinning propeller indicated no blade oscillations or instabilities for any test case. We also leveraged these images to analyze the effects of propeller loading on blade detwisting and tip position. Unfortunately, the thrust measurements varied significantly during the test due to cross-loading of the Propeller Test Stand load cell, though trends in the thrust data were still observable. The torque measurement, however, remained very precise for all test points and was used for performance comparisons. As a result of this test, we validated and improved the X-57 high-lift propeller performance models, obtained detailed propeller acoustic data and high-speed imagery, observed the propeller operating safely during a variety of dynamic events, and identified two potentially adverse, low-propeller-speed conditions which will be avoided during normal aircraft operation.

X-57↗

DOE OSTI2016

Visualization of the Eastern Renewable Generation Integration Study: Preprint

The Eastern Renewable Generation Integration Study (ERGIS), explores the operational impacts of the wide spread adoption of wind and solar photovoltaics (PV) resources in the U.S. Eastern Interconnection and Quebec Interconnection (collectively, EI). In order to understand some of the economic and reliability challenges of managing hundreds of gigawatts of wind and PV generation, we developed state of the art tools, data, and models for simulating power system operations using hourly unit commitment and 5-minute economic dispatch over an entire year. Using NREL's high-performance computing capabilities and new methodologies to model operations, we found that the EI, as simulated with evolutionary change in 2026, could balance the variability and uncertainty of wind and PV at a 5-minute level under a variety of conditions. A large-scale display and a combination of multiple coordinated views and small multiples were used to visually analyze the four large highly multivariate scenarios with high spatial and temporal resolutions. state of the art tools, data, and models for simulating power system operations using hourly unit commitment and 5-minute economic dispatch over an entire year. Using NRELs high-performance computing capabilities and new methodologies to model operations, we found that the EI, as simulated with evolutionary change in 2026, could balance the variability and uncertainty of wind and PV at a 5-minute level under a variety of conditions. A large-scale display and a combination of multiple coordinated views and small multiples were used to visually analyze the four large highly multivariate scenarios with high spatial and temporal resolutions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Battery Thermal Characterization

A well-designed thermal management system is critical to the life and performance of electric-drive vehicles (EDVs) hybrids (HEVs), plug-in hybrids (PHEVs), and all-electric vehicles (EVs). Temperature and temperature uniformity both significantly affect the performance, lifespan, and safety of vehicle energy storage devices. NREL conducts thermal management research and development (R&D) to optimize battery performance and extend useful life. A recognized leader in battery thermal analysis and characterization, NREL evaluates electrical and thermal performance of battery cells, modules, and packs, full energy storage systems, and the interaction of these systems with other vehicle components. The lab's performance assessments factor in the design of the thermal management system, the thermal behavior of the cell, battery lifespan, and safety of the energy storage system, as well as full integration into a vehicle. The lithium-ion (Li-ion) batteries found in most of today's electric-drive vehicles are smaller and more lightweight than previous nickel-metal hydride (NiMH) technology, but they are also more sensitive to overheating, overcharging, and extreme spikes in temperature known as thermal runaway. High temperatures diminish battery life and increase battery replacement costs, while low temperatures decrease battery power and capacity, all of which impact vehicle range, performance, and affordability. NREL's breakthrough research is focused on reducing thermal barriers to achieve more uniform temperatures. NREL uses its R&D 100 Award-winning Isothermal Battery Calorimeters, the only instruments in the world capable of such precise thermal measurements, for much of this research. Calorimeter readings are paired with thermal imaging of batteries using infrared cameras to evaluate battery temperature distribution. In addition, NREL is working with industry to develop computer-aided engineering software tools to optimize thermal management of batteries. NREL's analysis for the U.S. Advanced Battery Consortium (USABC) show that optimized thermal management can increase battery power by more than 10%. Without proper thermal management, an EDV battery can last more than 10 years in a temperate climate, like in Minnesota, but only 7 years in a hot climate, such as in Arizona. In extreme instances, battery overheating can pose safety hazards, including fires. Performance: Maintaining desired temperature ranges is critical in optimizing EDV battery storage capacity, lifespan, and performance, and eventually impacts cost and consumer acceptance. NREL's breakthrough research focuses on achieving more uniform temperatures while a vehicle is in motion and actively generating heat, as well as when it is parked and exposed to ambient temperatures over prolonged periods of time. Safety: Most energy storage systems deliver maximum performance at higher temperatures. However, this extreme heat can overload systems and create dangerous conditions. NREL evaluation helps to more effectively regulate thermal characteristics, providing greater safeguards and stronger performance. NREL has invented a device that emulates internal short circuits in batteries to better understand how to prevent future failures and related hazards.

25 ENERGY STORAGE↗

NASA NTRS1987

EOS: A project to investigate the design and construction of real-time distributed Embedded Operating Systems

Project EOS is studying the problems of building adaptable real-time embedded operating systems for the scientific missions of NASA. Choices (A Class Hierarchical Open Interface for Custom Embedded Systems) is an operating system designed and built by Project EOS to address the following specific issues: the software architecture for adaptable embedded parallel operating systems, the achievement of high-performance and real-time operation, the simplification of interprocess communications, the isolation of operating system mechanisms from one another, and the separation of mechanisms from policy decisions. Choices is written in C++ and runs on a ten processor Encore Multimax. The system is intended for use in constructing specialized computer applications and research on advanced operating system features including fault tolerance and parallelism.

Campbell, R. H.↗

NASA NTRS1994

On the vortical-flow-prediction capability of an unstructured-grid Euler solver

The results from a concentrated computational effort are presented with the primary objective being directed at evaluating the vortical-flow-prediction capability of an unstructured-grid Euler solver. Both viscous and inviscid solutions, obtained from an established structured-grid method, along with experimental wind-tunnel data are used as benchmark measures to assess the validity of the unstructured-grid Euler results. Viscous effects on vortical flows are first identified by comparing the viscous and inviscid solutions obtained from the structured-grid method. Computational data analysis is then presented which reveals excellent correlations between the inviscid structured and unstructured-grid results in terms of off-surface flow structures, surface pressure distribution, and the predicted longitudinal aerodynamic characteristics. The sensitivity of the unstructured-grid inviscid solutions to grid refinement is also discussed along with an analysis of the convergence and performance characteristics for each method.

Unstructured grid↗

NASA NTRS1994

On the Vortical-Flow Prediction Capability of an Unstructured-Grid Euler Solver

The results from a concentrated computational effort are presented with the primary objective being directed at evaluating the vortical-flow-prediction capability of an unstructured-grid Euler solver. Both viscous and inviscid solutions, obtained from an established structured-grid method, along with an experimental wind-tunnel data are used as bench-mark measures to assess the validity of the unstructured-grid Euler results. Viscous effects on vortical flows are first identified by comparing the viscous and inviscid solutions obtained form the structured-grid method. Computational data analysis are then presented which reveal excellent correlations between the inviscid structured and unstructured-grid results in terms of off-surface flow structures, surface pressure distribution and the predicted longitudinal aerodynamic characteristics. The sensitivity of the unstructured-grid inviscid solutions to grid refinement is also discussed along with an analysis of the convergence and performance characteristics for each method.

Unstructured grid↗

DOE OSTI2024

Architecture for Web-Based Visualization of Large-Scale Energy Domains: Preprint

With the growing penetration of inverter-based distributed energy resources and increased loads through electrification, power systems analyses are becoming more important and more complex. Moreover, these analyses increasingly involve the combination of interconnected energy domains with data that are spatially and temporally increasing in scale by orders of magnitude, surpassing the capabilities of many existing analysis and decision-support systems. We present the architectural design, development, and application of a high-resolution web-based visualization environment capable of cross-domain analysis of tens of millions of energy assets, focusing on scalability and performance. Our system supports the exploration, navigation, and analysis of large data from diverse domains such as electrical transmission and distribution systems, mobility and electric vehicle charging networks, communications networks, cyber assets, and other supporting infrastructure. We evaluate this system across multiple use cases, describing the capabilities and limitations of a web-based approach for high-resolution energy system visualizations.

grid modernization↗

DOE OSTI2021

Comparison of 1D and 2D particle-in-cell simulations for DC magnetron sputtering discharges

One-dimensional and two-dimensional particle-in-cell (PIC)/Monte Carlo collision simulations are performed for a balanced direct current magnetron sputtering (DCMS) discharge. The plasma parameters obtained by both simulations above the target racetrack share similar features and magnitudes under similar discharge intensities, i.e., similar local discharge current densities. The commonly observed high-energy tail of electron energy distribution in DCMS discharges is reproduced in both simulations. Additionally, the accuracy and applicability of using onedimensional simulations to qualitatively investigate the characteristics of balanced DCMS discharge are confirmed. In terms of capturing the key physical mechanisms in DCMS, one-dimensional PIC simulation is an efficient method, which could largely alleviate the computational expense and preserve the physical fidelity of modeling results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Implementation of a Spacer Grid Rod Thermal-Hydraulic Reconstruction (ROTHCON) Capability into the Thermal-Hydraulic Subchannel Code CTF

The Consortium for Advanced Simulation of Light Water Reactors is developing a core simulator capability known as the Virtual Environment for Reactor Applications (VERA) to address nuclear industry challenge problems such as crud-induced power shift (CIPS). The CTF thermal-hydraulic (T/H) subchannel code provides thermal feedback in the coupled neutronics, T/H, crud chemistry simulation that VERA performs. It has been discovered that the coarse meshing approach used by CTF (in which fuel rods are discretized into four azimuthal segments) can be a source of error in predicting crud growth and boron distribution in VERA CIPS calculations. Spacer grid effects lead to complex rod-to-fluid heat transfer behavior that, when not resolved, can lead to error in the prediction of crud growth and boron deposition. A higher-fidelity computational fluid dynamics approach can be used instead of CTF, but this leads to excessive simulation times. This paper presents an approach for using high-fidelity computational fluid dynamics data to create shape functions that are used in CTF to reconstruct rod surface heat transfer behavior as a function of spacer grid geometry. The approach is demonstrated for a 5 × 5 rod bundle facility with five mixing vane grids under a range of operating conditions encountered in nominal pressurized water reactor conditions. Furthermore, it is demonstrated that the grid heat transfer maps are successful at introducing a higher-fidelity heat transfer modeling capability into CTF.

CFD-informed↗

DOE OSTI2019

Graph Algorithms in PGAS: Chapel and UPC++

The Partitioned Global Address Space (PGAS) programming model can be implemented «««< HEAD either with programming language features or with runtime library APIs, each implementation favoring different aspects (e.g., productivity, abstraction, flexibility, or performance). Certain language and runtime features, such as collectives, explicit and asynchronous communication primitives, and constructs facilitating overlap of communication and computation (such as futures and conjoined futures) can enable better performance and scaling for irregular applications, in particular for distributed graph analytics. We compare graph algorithms in one of each of these environments: the Chapel PGAS programming language and the UPC++ PGAS runtime library. We implement algorithms for breadth-first search and triangle counting graph kernels in both environments. We discuss the code in each of the environments, and compile performance data on a Cray Aries and an Infiniband platform. Our results show that the library-based approach of UPC++ currently provides strong performance while Chapel provides a high-level abstraction that, harder to optimize, still provides comparable performance. We argue that various language primitives and runtime library features should be considered in conjunction with each other to design future graph analytics libraries so as to incorporate the best of both worlds.

Distributed Algorithms, Graph algorithms, HPC↗

NASA NTRS1993

Methodology for CFD Design Analysis of National Launch System Nozzle Manifold

The current design environment dictates that high technology CFD (Computational Fluid Dynamics) analysis produce quality results in a timely manner if it is to be integrated into the design process. The design methodology outlined describes the CFD analysis of an NLS (National Launch System) nozzle film cooling manifold. The objective of the analysis was to obtain a qualitative estimate for the flow distribution within the manifold. A complex, 3D, multiple zone, structured grid was generated from a 3D CAD file of the geometry. A Euler solution was computed with a fully implicit compressible flow solver. Post processing consisted of full 3D color graphics and mass averaged performance. The result was a qualitative CFD solution that provided the design team with relevant information concerning the flow distribution in and performance characteristics of the film cooling manifold within an effective time frame. Also, this design methodology was the foundation for a quick turnaround CFD analysis of the next iteration in the manifold design.

Haire, Scot L.↗

NASA NTRS1995

On-line estimation of error covariance parameters for atmospheric data assimilation

A simple scheme is presented for on-line estimation of covariance parameters in statistical data assimilation systems. The scheme is based on a maximum-likelihood approach in which estimates are produced on the basis of a single batch of simultaneous observations. Simple-sample covariance estimation is reasonable as long as the number of available observations exceeds the number of tunable parameters by two or three orders of magnitude. Not much is known at present about model error associated with actual forecast systems. Our scheme can be used to estimate some important statistical model error parameters such as regionally averaged variances or characteristic correlation length scales. The advantage of the single-sample approach is that it does not rely on any assumptions about the temporal behavior of the covariance parameters: time-dependent parameter estimates can be continuously adjusted on the basis of current observations. This is of practical importance since it is likely to be the case that both model error and observation error strongly depend on the actual state of the atmosphere. The single-sample estimation scheme can be incorporated into any four-dimensional statistical data assimilation system that involves explicit calculation of forecast error covariances, including optimal interpolation (OI) and the simplified Kalman filter (SKF). The computational cost of the scheme is high but not prohibitive; on-line estimation of one or two covariance parameters in each analysis box of an operational bozed-OI system is currently feasible. A number of numerical experiments performed with an adaptive SKF and an adaptive version of OI, using a linear two-dimensional shallow-water model and artificially generated model error are described. The performance of the nonadaptive versions of these methods turns out to depend rather strongly on correct specification of model error parameters. These parameters are estimated under a variety of conditions, including uniformly distributed model error and time-dependent model error statistics.

Dee, Dick P.↗

DOE OSTI2016

MCNP6 Study of Spatial Fidelity Required for ROC Curve Convergence

The detection of special nuclear material at ports and borders is one of the primary missions of the Department of Homeland Security's (DHS) Domestic Nuclear Detection Office (DNDO). In support of this mission a large-scale modeling and simulation effort has been undertaken with the goal of providing a comprehensive tool-kit that addresses the complexity of problems involved with developing and maintaining technologies deployed to global nuclear detection architecture (GNDA) nodes. An important objective of DNDO's mission is to characterize detector system performance before deployment. In the effort to support this mission, the latest version of MCNP has been used to perform detectability studies of highly enriched uranium (HEU) to populate a database that will be used for the tool-kit. The characterization method used in the implementation of the database is the receiver operating characteristic (ROC). A ROC curve shows the limits of detectability of a given system as well as an overall metric of the efficacy of a detection system. This is accomplished by comparing total detector count distributions to the count distribution produced by background alone. For an in-depth explanation of the theory behind the MCNP production of ROC curves please refer to the paper, 'How To Use The Receiver Operating Characteristic Tally Option in MCNP6'. Building a useful database requires an expansive parameter space. The current tool-kit use nine parameters, which if varied with just 5 options each, results in nearly two million simulations to run. Depending on the set of parameters these simulations can take a few hours or a few weeks to complete. This computational cost necessitates the use of scaling algorithms to interpolate between the data contained in the database. The tool-kit employs a discrete event method to simulate the movement and detector response of special nuclear material (SNM) through a GNDA node. Given the nature of a discrete event simulation, constant motion of SNM must be split up in to discrete spatial detection points. The fidelity required of the spatial splitting to achieve a properly converged answer is investigated here for a neutron detection system. The detector used was a SNAP-3 neutron detector in front of a sphere of SNM in the presence of background radiation. A parameter study has been performed to determine the spatial fidelity required for ROC curve convergence for moving objects in a discrete event simulator. It appears that 5 points is the minimum number of detection points with 7 points needed for one of the parameter sets. The convergence worsens with increases to detection length but appears to improve with increasing detector distance. These results will help future work involving quantifying the accuracy based on given tolerances and parameters. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1993

Generic hypersonic vehicle performance model

An integrated computational model of a generic hypersonic vehicle was developed for the purpose of determining the vehicle's performance characteristics, which include the lift, drag, thrust, and moment acting on the vehicle at specified altitude, flight condition, and vehicular configuration. The lift, drag, thrust, and moment are developed for the body fixed coordinate system. These forces and moments arise from both aerodynamic and propulsive sources. SCRAMjet engine performance characteristics, such as fuel flow rate, can also be determined. The vehicle is assumed to be a lifting body with a single aerodynamic control surface. The body shape and control surface location are arbitrary and must be defined. The aerodynamics are calculated using either 2-dimensional Newtonian or modified Newtonian theory and approximate high-Mach-number Prandtl-Meyer expansion theory. Skin-friction drag was also accounted for. The skin-friction drag coefficient is a function of the freestream Mach number. The data for the skin-friction drag coefficient values were taken from NASA Technical Memorandum 102610. The modeling of the vehicle's SCRAMjet engine is based on quasi 1-dimensional gas dynamics for the engine diffuser, nozzle, and the combustor with heat addition. The engine has three variable inputs for control: the engine inlet diffuser area ratio, the total temperature rise through the combustor due to combustion of the fuel, and the engine internal expansion nozzle area ratio. The pressure distribution over the vehicle's lower aft body surface, which acts as an external nozzle, is calculated using a combination of quasi 1-dimensional gas dynamic theory and Newtonian or modified Newtonian theory. The exhaust plume shape is determined by matching the pressure inside the plume, calculated from the gas dynamic equations, with the freestream pressure, calculated from Newtonian or Modified Newtonian theory. In this manner, the pressure distribution along the vehicle after body expansion surface is then determined. The aerodynamic modeling, the engine modeling, and the exhaust plume analysis are described in more detail. A description of the computer code used to perform the above calculations is given and an input/output example is then given. The computer code is available on a Macintosh floppy disk.

Chavez, Frank R.↗