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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 973 records · Page 54

Evaluation and improvement of the parameterization of aerosol hygroscopicity in global climate models using in-situ surface measurements (Final Report)

Aerosols are tiny particles suspended on the atmosphere that can interact with incoming solar radiation and affect the Earth radiative budget. They do so by scattering and absorbing solar radiation, and these properties vary depending on the aerosol size and chemical composition. Moreover, by taking up water from the surrounding air, hygroscopic aerosol particles will grow in size and change their chemical composition, thus modifying their optical properties (scattering and absorption) and their final impact on radiative forcing calculations. An accurate knowledge of aerosol hygroscopicity is crucial for estimating the net radiative impact of aerosols. We took a three-pronged approach to improve our understanding of aerosol hygroscopicity and how it is implemented in Earth system models. In the first part of our project, we developed a benchmark dataset from existing aerosol hygroscopic growth measurements made by tandem nephelometer humidogram systems. We analyzed, using a standardized methodology, observations from 26 in-situ stations around the globe. Measurement data was collected from multiple data providers, reviewed and harmonized to create a consistent dataset of the scattering enhancement factor due to aerosol water uptake. This dataset is archived in several publicly available databases for use by interested researchers. In the second part of the project, we used the benchmark hygroscopicity dataset to perform a global study on aerosol hygroscopicity and aerosol optical properties. Measurements show a global picture of scattering enhancement with larger values for Arctic and marine sites and lower for urban and desert sites. We assessed the RH dependence of aerosol radiative forcing and showed that the overall effect of aerosol hygroscopicity on DARF is an increase in the absolute forcing effect (negative sign) by a factor of up to 4 compared to dry conditions (RH<40%). Finally, we explored using aerosol single scattering albedo (SSA) and scattering Angstrom exponent (SAE) as possible proxies for aerosol hygroscopicity. SSA showed more promise as a surrogate for the scattering enhancement factor than SAE, but neither was ideal. In the third part of the project we evaluated the output of ten Earth system models (ESMs) against the benchmark hygroscopicity dataset. ESMs utilize various schemes for aerosol hygroscopicity which had not been previously tested against observations on a global scale. We found that ESMs currently overestimate scattering enhancement due to hygroscopic growth. Model parameterizations of hygroscopicity and model chemistry are two main factors driving the observed diversity in hygroscopicity simulations among the models. In addition, our study makes several suggestions for modelers, including improving the parameterizations of organic and sea salt aerosol hygroscopicity. Future hygroscopicity model evaluation experiments should include the model data related to particles size which was not available for our study.

54 ENVIRONMENTAL SCIENCES↗

Recent Updates in ETOE-2 and MC 2 -3

The MC 2 -3 code is a multigroup cross section generation code for fast reactor applications, developed by Argonne National Laboratory (ANL) under the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. In this work, first, the cross section libraries for ENDF/B-VII.1 and ENDF/B-VIII.0 data were generated using the updated ETOE-2 code. Preliminary verification and validation tests of the ENDF/B-VII.1 MC 2 -3 library were performed with the selected fast reactor benchmark problems. Processing and verifying the libraries suggested that significant efforts would be required for thoroughly verifying the ENDF/B-VII.1 MC 2 -3 library and successfully processing the ENDF/B-VIII.0 MC 2 -3 library. Secondly, the cross section generation capability of MC 2 -3 was updated with the intermediate group lattice calculation and the equivalent Dancoff-factor cell (EDC) method to significantly improve the performance of a twodimensional assembly calculation using the method of characteristics (MOC). This effort was made useful in implementing and verifying the EDC method in the Griffin cross section API. Finally, we analyzed a SFR problem, for which unusually large deviations in core eigenvalues from Monte Carlo solutions were reported, by generating multigroup cross sections with MC 2 -3, performing core calculations with DIF3D-VARIANT, and analyzing cross section and eigenvalue results against Monte Carlo solutions. The analysis confirmed that the MC 2 -3/DIF3D solutions were in good agreement with Monte Carlo solutions, providing the correct process of accurately generating broad-group cross sections with MC 2 -3

97 MATHEMATICS AND COMPUTING↗

Evaluating real-time Java for mission-critical large-scale embedded systems

This paper describes benchmarking results on an RT JVM. This paper extends previously published results by including additional tests, by being run on a recently available pre-release version of the first commercially supported RTSJ implementation, and by assessing results based on our experience with avionics systems in other languages.

real-time Java characterization tests↗

Exploring Quantum State Preparation Using Tensor Networks and Sparse Wavefunction Simulations

The variational quantum eigenvalue solver is a powerful hybrid quantum-classical approach that has been suggested as a candidate method to run on near-term quantum hardware for computing ground state electronic energies of molecular systems. However, even for small molecules, the number of variational parameters and qubits required to minimize the electronic energy is beyond the reach of current quantum computers except for small basis sets. We explore a new paradigm for state preparation where we test how much of the optimization can be approximately prepared with classical computers to reduce the number of optimization steps performed using a quantum device. By adapting a recent algorithm for the factorized form of the UCC ansatz, we can study molecular electronic structure problems with up to 64 qubits. In addition, we also test a related approach of using tensor networks to optimize quantum circuits in order to benchmark various lattice models. We present results using these approaches and discuss strategies for incorporating these ideas into variational algorithms involving near-term quantum computers. Our results help demonstrate the strength of the UCC ansatz and address pressing questions about optimal initial parameterizations and circuit construction.

quantum computing↗

Progress on Optimizing Wind Farms and Rotor Designs Using Adjoints

Modern wind plants are increasingly tasked with multiple performance objectives. In addition to designing plants that maximize power output and minimize the levelized cost of energy (LCOE), the design and operation of wind plants is increasingly influenced by challenges regarding grid integration of variable generation renewables. This places a growing emphasis on making wind plants more controllable and predictable. WindSE is a Reynolds-averaged Navier-Stokes (RANS) model designed around analytical gradient and adjoint methods, with the ability to capture terrain-induced effects, as shown in Figure 1. The recent addition of an unsteady solver with an actuator line method (ALM) and ongoing work to enable massively parallel optimizations gives it a unique niche to explore coupled plant-level controls and design problems. This code is an open source python package built on the FEniCS framework that utilizes fast, parallel PETSc solvers to model fluid flow throughout wind-farm scale domains. Two recent studies performed using WindSE demonstrate the capability to optimize under a wide variety of flow conditions and objective functions. In the first, we present an optimization focused on modifying the layout of a wind farm with a fixed number of turbines for maximum total power output [1]. This study highlights the ability to quickly perform simulations using the steady Navier-Stokes solver combined with rotors represented as actuator disks while also stressing the importance of capturing terrain-induced effects. Gradient-based optimization using the RANS equations is viable due to the inclusion of efficiently computed adjoint derivatives. We interpret the physical results of the optimal layout and also discuss the computational cost of scaling to larger problems. In the second study, we present the capabilities of the unsteady Navier-Stokes solver, where rotor-blade profiles represented by actuator lines are optimized to enhance wake steering effects and overall power production [2]. We quantify the wind plant performance gains obtained from this type of simultaneous control co-design optimization as compared to optimizing the blade design and yaw independently. Figure 2 shows the differences between a baseline two-turbine system and an optimized system where we fine-tune the blade chord profile. Results and challenges from each study are quickly summarized and used to motivate the current development efforts within WindSE. Current and future work is focused on enabling higher-resolution studies with more degrees of freedom through parallelization of both the simulation and optimization algorithms. We present benchmarking results to show that WindSE performs well in both weak- and strong-scaling tests and further demonstrate that the optimizer obtains the same convergence rates in both shared- and distributed-memory environments. Using larger wind farms, we can study deep-array effects within an optimization context, allowing the use of objective functions that have been previously unstudied. As an example, we present ongoing work on a blockage metric which characterizes the loss of available kinetic energy due to wake effects from multiple upstream turbines.

adjoint optimization↗

Metrics and Benchmarks for Visualization

What is a "good" visualization? How can the quality of a visualization be measured? How can one tell whether one visualization is "better" than another? I claim that the true quality of a visualization can only be measured in the context of a particular purpose. The same image generated from the same data may be excellent for one purpose and abysmal for another. A good measure of visualization quality will correspond to the performance of users in accomplishing the intended purpose, so the "gold standard" is user testing. As a user of visualization software (or at least a consultant to such users) I don't expect visualization software to have been tested in this way for every possible use. In fact, scientific visualization (as distinct from more "production oriented" uses of visualization) will continually encounter new data, new questions and new purposes; user testing can never keep up. User need software they can trust, and advice on appropriate visualizations of particular purposes. Considering the following four processes, and their impact on visualization trustworthiness, reveals important work needed to create worthwhile metrics and benchmarks for visualization. These four processes are (1) complete system testing (user-in-loop), (2) software testing, (3) software design and (4) information dissemination. Additional information is contained in the original extended abstract.

Uselton, Samuel P.↗

Antarctic ice sheet model comparison with uncurated geological constraints shows that higher spatial resolution improves deglacial reconstructions

Accurately reconstructing past changes to the shape and volume of the Antarctic ice sheet relies on the use of physically based and thus internally consistent ice sheet modeling, benchmarked against spatially limited geologic data. The challenge in model benchmarking against geologic data is diagnosing whether model-data misfits are the result of an inadequate model, inherently noisy or biased geologic data, and/or incorrect association between modeled quantities and geologic observations. In this work we address this challenge by (i) the development and use of a new model-data evaluation framework applied to an uncurated data set of geologic constraints, and (ii) nested high-spatial-resolution modeling designed to test the hypothesis that model resolution is an important limitation in matching geologic data. While previous approaches to model benchmarking employed highly curated datasets, our approach applies an automated screening and quality control algorithm to an uncurated public dataset of geochronological observations (specifically, cosmogenic-nuclide exposure-age measurements from glacial deposits in ice-free areas). This optimizes data utilization by including more geological constraints, reduces potential interpretive bias, and allows unsupervised assimilation of new data as they are collected. We also incorporate a nested model framework in which high-resolution domains are downscaled from a continent-wide ice sheet model. We highlight the application of this framework by applying these methods to a small ensemble of deglacial ice-sheet model simulations, and demonstrate that the nested approach improves the ability of model simulations to match exposure age data collected from areas of complex topography and ice flow. We develop a range of diagnostic model-data comparison metrics to provide more insight into model performance than possible from a single-valued misfit statistic, showing that different metrics capture different aspects of ice sheet deflation.

Geosciences↗

RANS Modeling of Benchmark Shockwave / Boundary Layer Interaction Experiments

This presentation summarizes the computations of a set of shock wave / turbulent boundary layer interaction (SWTBLI) test cases using the Wind-US code, as part of the 2010 American Institute of Aeronautics and Astronautics (AIAA) shock / boundary layer interaction workshop. The experiments involve supersonic flows in wind tunnels with a shock generator that directs an oblique shock wave toward the boundary layer along one of the walls of the wind tunnel. The Wind-US calculations utilized structured grid computations performed in Reynolds-averaged Navier-Stokes mode. Three turbulence models were investigated: the Spalart-Allmaras one-equation model, the Menter Shear Stress Transport wavenumber-angular frequency two-equation model, and an explicit algebraic stress wavenumber-angular frequency formulation. Effects of grid resolution and upwinding scheme were also considered. The results from the CFD calculations are compared to particle image velocimetry (PIV) data from the experiments. As expected, turbulence model effects dominated the accuracy of the solutions with upwinding scheme selection indicating minimal effects.!

Georgiadis, Nick↗

JANNAF "Test and Evaluation Guidelines for Liquid Rocket Engines": Status and Application

For many decades, the U.S. rocket propulsion industrial base has performed remarkably in developing complex liquid rocket engines that can propel critical payloads into service for the nation, as well as transport people and hardware for missions that open the frontiers of space exploration for humanity. This has been possible only at considerable expense given the lack of detailed guidance that captures the essence of successful practices and knowledge accumulated over five decades of liquid rocket engine development. In an effort to provide benchmarks and guidance for the next generation of rocket engineers, the Joint Army Navy NASA Air Force (JANNAF) Interagency Propulsion Committee published a liquid rocket engine (LRE) test and evaluation (T&E) guideline document in 2012 focusing on the development challenges and test verification considerations for liquid rocket engine systems. This document has been well received and applied by many current LRE developers as a benchmark and guidance tool, both for government-driven applications as well as for fully commercial ventures. The USAF Space and Missile Systems Center (SMC) has taken an additional near-term step and is directing activity to adapt and augment the content from the JANNAF LRE T&E guideline into a standard for potential application to future USAF requests for proposals for LRE development initiatives and launch vehicles for national security missions. A draft of this standard was already sent out for review and comment, and is intended to be formally approved and released towards the end of 2017. The acceptance and use of the LRE T&E guideline is possible through broad government and industry participation in the JANNAF liquid propulsion committee and associated panels. The sponsoring JANNAF community is expanding upon this initial baseline version and delving into further critical development aspects of liquid rocket propulsion testing at the integrated stage level as well as engine component level, in order to advance the state of the practice. The full participation of the entire U.S. rocket propulsion industrial base is invited and expected at this opportune moment in the continuing advancement of spaceflight technology.

Parkinson, Douglas↗

Preliminary Design of Critical Experiments Involving Commercially Available B 4 C Neutron Absorber Plates with Low-Enriched UO 2 Fuel [Slides]

Conclusions of this presentation conclude that the experiment is feasible with at least 10 critical configurations, and low expected benchmark uncertainty. Potential high impact for the understanding of commercially used neutron absorber plates. Next steps are to think about other configurations: rod pitch, other rods – Finalize plate support, uncertainty study. Additionally, the potential use of IER-441 central test region to safely place the plate in the core. Next steps include the Determination of the neutron absorber plate characterization path and the Potential SINBAD benchmark of neutron transmission measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DECOVALEX-2023: Task A Final Report

Task A, also known as HGFrac, examines the fracturing processes that may occur in the Callovo-Oxfordian claystone (COx) in the context of the high-level (HLW) and intermediate-level long-lived (ILW-LL) radioactive waste repository in France. Understanding these processes and improving numerical models to reproduce them will aid in the design, optimization, and safety of the repository. Heat and gas fracturing are studied in two independent subtasks following a stepwise approach: laboratory tests/benchmark exercises, in-situ experiment, and finally, an application case. The in-situ heater experiment aimed to thermally induce a hydraulic fracture; temperature and pore pressure were monitored to detect any evidence of fracturing. The in-situ gas injection experiment aimed to study the effect of the stress orientation and gas injection kinetics on the gas fracturing process. The occurrence of fracturing was monitored by gas pressure measured in the injection interval. In both experiments, the excavation-induced fracture network around the heater/injection boreholes played an important role in the reduction of the compressive stress state, leading to both a tensile and shear failure response of the COx. During the first two years of the project, the research teams working on each task developed and/or proposed numerical approaches for reproducing the occurrence of fracturing in the in-situ experiments. The failure criteria were defined by reproducing the measurements from laboratory extension tests for the heat fracturing subtask. In the gas fracturing subtask, their approaches were used for simulating several benchmark exercises, and an inter-comparison between models was carried out. In both tasks, the developed approaches were compared with a simplified approach considering poro-elasticity for the mechanical behaviour of the COx. Most of the developed approaches are based on a continuous medium that takes into account variations in hydraulic properties due to mechanical degradation, such as plastic deformation or damage. Other approaches implicitly modelled weak planes or embedded discontinuities to reproduce fracture propagation. The potential for fracture initiation was also studied through of a discrete approach. In the second half of the project, the research teams mainly focused on interpretative modelling of two in-situ experiments and a blind prediction exercise to test their respective approaches. The models developed by the research teams were also applied at the repository scale to evaluate fracture initiation in a case study under vi unfavourable conditions, particularly in terms of spacing between High-Level Waste cells. The results showed that the poro-elasticity approach could be an efficient tool for understanding the main processes occurring in the COx. One example is the explicit representation of the excavation-induced fracture network around the boreholes, which yielded acceptable results compared to the measurement data. However, advanced approaches were needed to evaluate the potential increase of the excavation-induced fracture network extend and better understand fracture initiation. The stress analyses carried out by the teams revealed that hydraulic boundary conditions had a strong impact on fracture initiation in the heater experiment. Furthermore, in most cases, the results required higher pore pressure increments to reach fracturing than those measured in the experiment. This implies that the measurements may have been biased by the packer’s capacity to fully isolate the piezometric chambers, leading to lower pressures. On the contrary, there was no agreement on the fracturing mode, as some reported either shear or tensile fracturing, while others reported a combination of the two modes. In the case of gas fracturing, the research teams were limited to the comparison of a single point, which complicated their task. Nonetheless, the numerical results were able to reproduce the measurements and capture processes such as longitudinal gas flow through the excavation-induced fracture network, as suggested by some evidence in the observation piezometric chambers. The numerical models also agreed with the measurements in the sense of higher probability of developing along the injection borehole than radially towards the sound rock. The approaches developed by the research teams showed that they are capable of analysing and reproducing fracture initiation in the COx. However, areas of future work should focus on the fracture propagation and fracture aperture, which were out of the scope of this task. To this end, additional data must be gathered for the parameter characterisation and validation of the numerical models. Nonetheless, various approaches showed promising results as they were able to reproduce fracture development under certain conditions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Time-Based CAN Intrusion Detection Benchmark

Modern vehicles are complex cyber-physical systems made of hundreds of electronic control units (ECUs) that communicate over controller area networks (CANs). This inherited complexity has expanded the CAN attack surface by the injection of malicious messages that vary their time-based characteristics. To detect these malicious messages, time-based intrusion detection systems (IDS) have been proposed. However, time-based IDS are usually trained and tested on low-fidelity datasets with unrealistic labeled attacks. This makes difficult the task of evaluating, comparing, and validating IDS. Here we detail and benchmark four time-based IDS in a dataset with real and advanced attacks. We found that methods with strong assumptions regarding the distribution of inter-arrival times have lower performance than distribution agnostic based methods. In particular, distribution agnostic based methods outperform distribution based methods at least on $55\%$ in area under the precision-recall (AUC-PR) curve. Our results expand the body of knowledge of CAN time-based IDS by providing details of these methods and reporting their results when tested on datasets with real and advanced attacks. We describe limitations, open challenges, and how lessons learnt from this research can inform the design of deployable time-based IDS in modern vehicles.

Blevins, Deborah↗

Speedup of UEDGE Parameter Scans Using Machine-Learning Optimized OpenMP Parallelization and a Continuation Solver

This article presents the OpenMP parallelization of the preconditioning Jacobian assembly and right‐hand side residual evaluation in UEDGE. A continuation algorithm, utilizing the internal NKSOL implicit Jacobian‐Free Newton‐Krylov solver to efficiently scan physical parameters, is also presented. The implemented parallelization reduces the computational time for a benchmark scan run on 32 threads by compared to the serial version when using trained random forest regression models to identify the optimal decomposition of the system of equations. Random forest regression models applied to the UEDGE time‐dependent and continuation solver algorithms did not yield meaningful improvement in computational performance. A benchmark DIII‐D gas injection rate scan in the 0.35–0.75 kA interval, performed on a test cluster using the parallelized code and continuation solver, produced 1066 steady‐state solutions with a 22 s average wall‐clock computational time per steady‐state solution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

The time to solution and parallel efficiency of several commonly used electronic structure methods (Hartree–Fock, density functional theory, second order perturbation theory, resolution of the identity second order perturbation theory, coupled cluster) are evaluated on both the Intel Xeon Haswell and the Intel Xeon Phi Knights Landing (KNL) architectures. The Haswell completes the benchmark calculations with a faster time to solution than the KNL for all molecules and methods tested. While the Haswell exhibits an average speedup of at least 3.5 relative to the KNL for all nonthreaded computations, the KNL has a better parallel efficiency than the Haswell with increasing core counts. The architectures are further tested using a more computationally costly coupled cluster method on a transition state reaction. The Haswell appears to be the best choice to minimize the time to solution, though for very large systems and high levels of theory that require memory intensive processes the superior memory hierarchy and larger on node memory of the KNL can make it a better choice. These results are used to showcase aspects of novel architectures that will increase efficiency for quantum chemistry applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Activity-based cell sorting reveals responses of uncultured archaea and bacteria to substrate amendment

Metagenomic studies have revolutionized our understanding of the metabolic potential of uncultured microorganisms in various ecosystems. However, many of these genomic predictions have yet to be experimentally tested, and the functional expression of genomic potential often remains unaddressed. In order to obtain a more thorough understanding of cell physiology, novel techniques capable of testing microbial metabolism under close to in situ conditions must be developed. Here, we provide a benchmark study to demonstrate that bioorthogonal non-canonical amino acid tagging (BONCAT) in combination with fluorescence-activated cell sorting (FACS) and 16S rRNA gene sequencing can be used to identify anabolically active members of a microbial community incubated in the presence of various growth substrates or under changing physicochemical conditions. We applied this approach to a hot spring sediment microbiome from Yellowstone National Park (Wyoming, USA) and identified several microbes that changed their activity levels in response to substrate addition, including uncultured members of the phyla Thaumarchaeota, Acidobacteria, and Fervidibacteria. Because shifts in activity in response to substrate amendment or headspace changes are indicative of microbial preferences for particular growth conditions, results from this and future BONCAT-FACS studies could inform the development of cultivation media to specifically enrich uncultured microbes. Most importantly, BONCAT-FACS is capable of providing information on the physiology of uncultured organisms at as close to in situ conditions as experimentally possible.

59 BASIC BIOLOGICAL SCIENCES↗

Linear Solver for Electromagnetic Simulation of General Distribution Feeders

High-fidelity electromagnetic transient (EMT) modeling is required for accurate simulation and analysis of power system dynamics in modern distribution feeders. However, the high-fidelity of EMT models often leads to significant computational challenges, particularly in terms of computational resources and simulation time. This paper investigates the development and application of a detailed EMT model for general distribution feeders, with a focus on improving computational efficiency. A direct linear solver is proposed for a bordered block diagonal (BBD) matrix structure commonly encountered in a EMT model of distribution feeders. The solver integrates the Schur complement method with the block tridiagonal matrix algorithm to enhance the computational performance. The proposed solver is validated using the primary feeder of the IEEE 342-node test system, demonstrating its accuracy and efficiency in EMT simulations. Furthermore, the solver’s performance is benchmarked against MATLAB’s built-in linear solvers, showing significant improvements in computation time while maintaining high fidelity and accuracy in simulation results.

Choi, Jongchan [ORNL] (ORCID:000000025952455X)↗

A Model-Free Voltage Control Approach to Mitigate Motor Stalling and FIDVR for Smart Grids

Electric power networks are large and highly nonlinear dynamical systems that present unique challenges to control design. Though there is a large number of dynamic models for power system stability and control, many models are only useful with right assumptions and wrong for other tasks. Moreover, the dynamic behavior of the grid is increasingly complex under the banner of smart grids. These lead to the difficulty of developing appropriate dynamic modeling, and thus an efficient control strategy. To avoid such modeling challenges, here we present a novel dynamic voltage control strategy based on a model-free control (MFC) approach, requiring no modeling procedure. In particular, it focuses on fault-induced delayed voltage recovery (FIDVR) events, which require complex and accurate dynamic load models to replicate such events. This work utilizes MFC as an online controller to achieve the desired voltage stability under the FIDVR event. The proposed MFC strategy allows simple implementation and low computational cost for efficient mitigation of FIDVR. For benchmarking, a reasonably accurate dynamic performance model is explored. Simulation results with the IEEE 57 bus test network demonstrate the enhanced dynamic voltage profile for load buses having induction motors with the support of reactive power resources.

24 POWER TRANSMISSION AND DISTRIBUTION↗

When to use rsync

We have endeavored to show, using a series of data transfer results obtained from two testbeds, when to use the popular data copying tool rsync and related tools. Tests have been conducted in local area network (LAN) and wide area network (WAN) environments. We conclude that for files in a certain size range and network latency &lE; 10 ms round trip time (RTT), rsync is still useful for data moving tasks in the category 4 of the U.S. DOE Technical Report “Data Movement Categories”. For more demanding data movement requirements, tools of different classes are suggested. Sample histograms from two DOE user facilities are provided to further support our conclusions.

97 MATHEMATICS AND COMPUTING↗