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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Stratigraphic Identification with Airborne Electromagnetic Methods at the Hanford Site, Washington

Stratigraphic units can influence the fate and transport of subsurface contaminants within groundwater. Units having coarse-grained sediments act as preferential flow pathways, and therefore can accelerate the transport of contaminants to reach human and ecological receptors. At legacy waste sites, detailed knowledge of subsurface stratigraphy can be used for effective monitoring and remediation planning to help minimize risk to human health and the environment. Airborne electromagnetic (AEM) methods can non-invasively provide information on kilometer-scale or larger subsurface stratigraphic features and fill informational gaps in directly sampled data from sparsely located boreholes. In this paper, we present inversion results of a 412 line-km frequency-domain AEM survey to delineate subsurface stratigraphic features at the Hanford Site, located in southeastern Washington State. The inversion was performed using a massively parallel 3D electromagnetic modeling and inversion code, where the modeling is based on solving frequency-domain Maxwell’s equations using an unstructured-mesh finite-element method and the inversion employs a Gauss-Newton optimization scheme. The results are compared to an underlying geologic framework model (GFM), built by interpolating contact depths of stratigraphic units interpreted from site borehole datasets. In areas with good borehole coverage, the inversion results show a good match with the GFM to a depth of about 60 m. Outside of these areas, the inversion results exhibit inconsistencies from the assumptions made to create the GFM, demonstrating that the AEM survey results can be used to improve the understanding of the geological conceptual model.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Evaluating adaptive and predictive power management strategies for optimizing visualization performance on supercomputers

Power is becoming an increasingly scarce resource on the next generation of supercomputers, and should be used wisely to improve overall performance. One strategy for improving power usage is hardware overprovisioning, i.e., systems with more nodes than can be run at full power simultaneously without exceeding the system-wide power limit. With this study, we compare two strategies for allocating power throughout an overprovisioned system – adaptation and prediction – in the context of visualization workloads. While adaptation has been suitable for workloads with more regular execution behaviors, it may not be as suitable on visualization workloads, since they can have variable execution behaviors. This study considers a total of 104 experiments, which vary the rendering workload, power budget, allocation strategy, and node concurrency, including tests processing data sets up to 1 billion cells and using up to 18,432 cores across 512 nodes. Overall, we find that prediction is a superior strategy for this use case, improving performance up to 27% compared to an adaptive strategy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

The MBX software provides an advanced platform for molecular dynamics simulations, leveraging state-of-the-art MB-pol and MB-nrg data-driven many-body potential energy functions. Developed over the past decade, these potential energy functions integrate physics-based and machine-learned many-body terms trained on electronic structure data calculated at the "gold standard" coupled-cluster level of theory. Recent advancements in MBX have focused on optimizing its performance, resulting in the release of MBX v1.2. While the inherently many-body nature of MB-pol and MB-nrg ensures high accuracy, it poses computational challenges. MBX v1.2 addresses these challenges with significant performance improvements, including enhanced parallelism that fully harnesses the power of modern multicore CPUs. In conclusion, these advancements enable simulations on nanosecond time scales for condensed-phase systems, significantly expanding the scope of high-accuracy, predictive simulations of complex molecular systems powered by data-driven many-body potential energy functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Pressure–strain interaction. III. Particle-in-cell simulations of magnetic reconnection

How energy is converted into thermal energy in weakly collisional and collisionless plasma processes, such as magnetic reconnection and plasma turbulence, has recently been the subject of intense scrutiny. The pressure–strain interaction has emerged as an important piece, as it describes the rate of conversion between bulk flow and thermal energy density. In two companion studies, we presented an alternate decomposition of the pressure–strain interaction to isolate the effects of converging/diverging flow and flow shear instead of compressible and incompressible flow, and we derived the pressure–strain interaction in magnetic field-aligned coordinates. Here, we use these results to study pressure–strain interaction during two-dimensional anti-parallel magnetic reconnection. We perform particle-in-cell simulations and plot the decompositions in both Cartesian and magnetic field-aligned coordinates. We identify the mechanisms contributing to positive and negative pressure–strain interaction during reconnection. Furthermore, this study provides a roadmap for interpreting numerical and observational data of the pressure–strain interaction, which should be important for studies of reconnection, turbulence, and collisionless shocks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

RWRtoolkit: multi-omic network analysis using random walks on multiplex networks in any species

Abstract We introduce RWRtoolkit, a multiplex generation, exploration, and statistical package built for R and command-line users. RWRtoolkit enables the efficient exploration of large and highly complex biological networks generated from custom experimental data and/or from publicly available datasets, and is species agnostic. A range of functions can be used to find topological distances between biological entities, determine relationships within sets of interest, search for topological context around sets of interest, and statistically evaluate the strength of relationships within and between sets. The command-line interface is designed for parallelization on high-performance cluster systems, which enables high-throughput analysis such as permutation testing. Several tools in the package have also been made available for use in reproducible workflows via the KBase web application.

Kainer, David (ORCID:0000000172714676)↗
DOE OSTI2022

Design Methodologies for Integrated Quantum Frequency Processors

We report frequency-encoded quantum information offers intriguing opportunities for quantum communications and networking, with the quantum frequency processor paradigm—based on electro-optic phase modulators and Fourier-transform pulse shapers—providing a path for scalable construction of quantum gates. Yet all experimental demonstrations to date have relied on discrete fiber-optic components that occupy significant physical space and impart appreciable loss. In this article, we introduce a model for the design of quantum frequency processors comprising microring resonator-based pulse shapers and integrated phase modulators. We estimate the performance of single and parallel frequency-bin Hadamard gates, finding high fidelity values that extend to frequency bins with relatively wide bandwidths. By incorporating multi-order filter designs as well, we explore the limits of tight frequency spacings, a regime extremely difficult to obtain in bulk optics. Overall, our model is general, simple to use, and extendable to other material platforms, providing a much-needed design tool for future frequency processors in integrated photonics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Orthogonal chemical genomics approaches reveal genomic targets for increasing anaerobic chemical tolerance in Zymomonas mobilis

Genetically engineered microbes have the potential to increase efficiency in the bioeconomy by overcoming growth-limiting production stress. Screens of gene perturbation libraries against production stressors can identify high-value engineering targets, but follow-up experiments needed to guard against false positives are slow and resource-intensive. In principle, the use of orthogonal gene perturbation approaches could increase recovery of true positives over false positives because the strengths of one technique compensate for the weaknesses of the other, but, in practice, two parallel screens are rarely performed at the genome scale. Here, we screen genome-scale CRISPRi (CRISPR interference) knockdown and transposon insertion libraries of the bioenergy-relevant Alphaproteobacterium, Zymomonas mobilis, against growth inhibitors commonly found in deconstructed plant material. Integrating data from the two gene perturbation techniques, we established an approach for defining engineering targets with high specificity. This allowed us to identify all known genes in the cytochrome bc1 and cytochrome c synthesis pathway as potential targets for engineering resistance to phenolic acids under anaerobic conditions, a subset of which we validated using precise gene deletions. Strikingly, this finding is specific to the cytochrome bc1 and cytochrome c pathway and does not extend to other branches of the electron transport chain. We further show that exposure of Z. mobilis to ferulic acid causes substantial remodeling of the cell envelope proteome, as well as the downregulation of TonB-dependent transporters. Our work provides a generalizable strategy for identifying high-value engineering targets from gene perturbation screens that is broadly applicable.

CRISPRi↗
DOE OSTI2022

AI4IO: A suite of AI-based tools for IO-aware scheduling

Traditional workload managers do not have the capacity to consider how IO contention can increase job runtime and even cause entire resource allocations to be wasted. Whether from bursts of IO demand or parallel file systems (PFS) performance degradation, IO contention must be identified and addressed to ensure maximum performance. In this paper, we present AI4IO (AI for IO), a suite of tools using AI methods to prevent and mitigate performance losses due to IO contention. AI4IO enables existing workload managers to become IO-aware. Currently, AI4IO consists of two tools: PRIONN and CanarIO. PRIONN predicts IO contention and empowers schedulers to prevent it. CanarIO mitigates the impact of IO contention when it does occur. We measure the effectiveness of AI4IO when integrated into Flux, a next-generation scheduler, for both small- and large-scale IO-intensive job workloads. Our results show that integrating AI4IO into Flux improves the workload makespan up to 6.4%, which can account for more than 18,000 node-h of saved resources per week on a production cluster in our large-scale workload.

Wyatt, II, Michael R.↗
DOE OSTI2025

Impact of increased smoothing by spectral dispersion bandwidth on stimulated Brillouin scattering in laser driven Hohlraums

Experiments were conducted at the National Ignition Facility (NIF) to investigate the impact of increased smoothing by spectral dispersion (SSD) bandwidth on the production of stimulated Brillouin scattering (SBS) within an indirect-drive inertial confinement fusion (ICF) Hohlraum. This was done in a subscale gold Hohlraum driven by 192 laser beams depositing 1.1 MJ of energy. The laser bandwidth was increased from 45 to 118 GHz (before frequency tripling) on the 30° and 50° cones, where backscatter could be measured using the Full Aperture Backscatter Station (FABS). It was expected that this 2.6-fold increase in bandwidth would suppress SBS generated within the Hohlraum plasma and lower the backscattered SBS energy on the 50° cones by over a factor of four. Experimental results, however, show that this SSD change only reduced the 50° cone SBS during the main capsule drive by -18±31% and -4.5±7.8% over the entire pulse. This is small compared to expected shot-to-shot SBS reproducibility (∼30%), such that the result can be considered within normal performance fluctuations. New 3D parallel paraxial code (pF3D) simulations, accounting for beam refractive intensification reproduce this result, suggesting that closer to 300 GHz of bandwidth would have been required to mitigate SBS to the expected level. Delivering such a high bandwidth is not feasible at NIF when operating at high peak power and would potentially prevent NIF’s ability to use cross-beam energy transfer (CBET) for implosion symmetry tuning.

Physics↗
DOE OSTI2020

Rheology and Flow Evaluation of Neutralized Sodium Reactor Experiment Fuel with Manganous Nitrate

H-Canyon is preparing the Sodium Reactor Experiment (SRE) solutions in Tanks 16.3 and 16.4 for discard to the Savannah River Site (SRS) High Level Waste (HLW) Tanks into Sludge Batch (SB) 10. To meet HLW's criticality requirements, manganese will be added to the SRE solutions. The addition of manganese to the existing thorium and uranium in the SRE solution raised concerns with the flow of this neutralized material as it is discharged from H-Canyon through the gravity drain system to the H-Area Pump Pit (HPP). A neutralized Mn adjusted SRE stream will produce primarily Mn, Th, and U solids that can deter transfer. A 2012 rheology study was completed as part of the flowsheet development.1 However, the initial rheology study did not include the addition of manganous nitrate as a poison. Therefore, H-Canyon Engineering requested Savannah River National Laboratory (SRNL) to determine if the neutralized, Mn-adjusted SRE solutions will flow through the waste header to the HPP. The H-Canyon Technical Task Request (TTR) specified a target of 80 to 1 to bound the uncertainty in Mn target. Parallel studies were being performed to ensure that freshly precipitated Mn did not have a solubility that would result in challenging the DWPF WAC requirements of 70 to 1. This task was requested via a TTR and is governed by a Task Technical and Quality Assurance Plan (TTQAP).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Next-Generation Marine Energy Software Needs Assessment

Over the past decade the marine energy industry has continued to grow and evolve, with new concepts and technologies constantly being pursued. Additionally, the field of computing is vastly different today than it was five or ten years ago. By utilizing advanced software and hardware architectures, like graphics processing units as well as parallelization and high-performance computing resources, software can produce higher quality outputs and a higher volume of outputs. These software and hardware resources can enable the marine energy community to exploit computational advancements from other research fields, which can include machine learning, differentiable programming, and controls co-design. Better integration of existing software and development of potential new software is necessary to take advantage of trends in modern computing and respond to the current and future needs of the marine energy community. In order to better understand the existing marine energy software landscape and industry needs, DOE's Water Power Technologies Office (WPTO) tasked Sandia National Laboratories and the National Renewable Energy Laboratory to update the needs assessment by identifying existing software gaps and software needs, and assisting WPTO in planning the next wave of marine energy software development. The proposed effort involved cataloguing and analyzing the available data on existing software related to marine energy. The marine energy software landscape has vastly changed in the last ten years. There are now nearly 230 different software packages utilized by the marine energy sector, compared to a decade ago when the Cardinal Engineering survey identified approximately 40 software packages. In 2012, the marine energy software landscape was captured in two tables, whereas the current marine energy software landscape required development of a software database to collect and categorize software.

16 TIDAL AND WAVE POWER↗
DOE OSTI2022

Characterization of the Aerosol Source Term in Dry Storage Canisters

As long-term dry storage of used nuclear fuel at independent spent fuel storage installations (ISFSI) trends toward the de facto back end of the US fuel cycle, it becomes appropriate to investigate potential degradation and dispersion scenarios for suitable risk mitigation purposes. Pitting and subsequent stress corrosion cracking of the canister wall is currently viewed as a potential scenario leading to a through-wall pathway for contamination to be transferred from within the storage container to the surrounding environment. While stress corrosion cracking measurements are currently underway to further characterize this scenario, a parallel effort endeavors to perform a consequence analysis of conditions in which through wall cracks are indeed formed. This effort consists of engineering scale modeling using the GOTHIC and MELCOR software packages along with experimental depletion and penetration tests.

spent fuel storage, aerosol deposition, Stress Cor↗
DOE OSTI2023

A PIC Bootstrapping Strategy for Exascale CFD-DEM Simulation

The exascale computing era comes with the release of MFIX-Exa, a new code for studying gas-particle fluidization using CFD-DEM and PIC models on massively parallel, heterogeneous high-performance computing architectures. However, as compute resources continue to grow in scale and complexity, so too does the impetus to use them efficiently. Here, we propose a novel bootstrapping method to minimize neglected simulation time and cast the approach more broadly among a growing field of multi-fidelity methods.

Porcu, Roberto↗
DOE OSTI2025

Experience with the alpaka performance portability library in the CMS software

ion Library for Parallel Kernel Acceleration) is a header-only C++ library that provides performance portability across different back-ends, abstracting the underlying levels of parallelism. It supports serial and parallel execution on CPUs, and extremely parallel execution on NVIDIA, AMD and Intel GPUs.This contribution will show how alpaka is used in the CMS software to develop and maintain a single code base; to use different toolchains to build the code for each supported back-end, and link them into a single application; to seamlessly select the best backend at runtime, and implement portable reconstruction algorithms that run efficiently on CPUs and GPUs from different vendors. It will describe the validation and deployment of the alpaka-based implementation in the CMS High Level Trigger, and highlight how it achieves near-native performance.

Alawieh, Jaafar [CERN]↗
DOE OSTI2021

Improving I/O Performance for Exascale Applications through Online Data Layout Reorganization

The applications being developed within the U.S. Exascale Computing Project (ECP) to run on imminent Exascale computers will generate scientific results with unprecedented fidelity and record turn-around time. Many of these codes are based on particle-mesh methods and use advanced algorithms, especially dynamic load-balancing and mesh-refinement, to achieve high performance on Exascale machines. Yet, as such algorithms improve parallel application efficiency, they raise new challenges for I/O logic due to their irregular and dynamic data distributions. Thus, while the enormous data rates of Exascale simulations already challenge existing file system write strategies, the need for efficient read and processing of generated data introduces additional constraints on the data layout strategies that can be used when writing data to secondary storage. We review these I/O challenges and introduce two online data layout reorganization approaches for achieving good tradeoffs between read and write performance. We demonstrate the benefits of using these two approaches for the ECP particle-in-cell simulation WarpX, which serves as a motif for a large class of important Exascale applications. Here, we show that by understanding application I/O patterns and carefully designing data layouts we can increase read performance by more than 80 percent.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

ArborX: A Performance Portable Geometric Search Library

Searching for geometric objects that are close in space is a fundamental component of many applications. The performance of search algorithms comes to the forefront as the size of a problem increases both in terms of total object count as well as in the total number of search queries performed. Scientific applications requiring modern leadership-class supercomputers also pose an additional requirement of performance portability, i.e., being able to efficiently utilize a variety of hardware architectures. In this article, we introduce a new open-source C++ search library, ArborX, which we have designed for modern supercomputing architectures. Herein, we examine scalable search algorithms with a focus on performance, including a highly efficient parallel bounding volume hierarchy implementation, and propose a flexible interface making it easy to integrate with existing applications. We demonstrate the performance portability of ArborX on multi-core CPUs and GPUs and compare it to the state-of-the-art libraries such as Boost.Geometry.Index and nanoflann.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Performance evaluation of finned tube heat exchanger using curved wavy delta winglet vortex generators with circular perforations

Vortex generation is recognized as an effective passive approach to improve the heat transfer rate in fin and tube heat exchangers (FTHEs). The current study proposed innovative designs of curved wavy delta winglet vortex generators (CWDWVGs), both without and with circular perforations, to improve the heat transfer efficiency of FTHEs. There is potential to increase heat transfer performance further through various CWDWVG designs. Here, this study explores seven unique CWDWVG configurations, from 1-wave to 7-wave. A 3-D computational numerical model is utilized to evaluate the Thermo-hydraulic performance of FTHEs fitted with these different CWDWVG configurations across Reynolds numbers from 400 to 2000. This comparative analysis of the Thermo-hydraulic performance of FTHEs featuring four parallel circular tube layouts assesses configurations both with and without vortex generators (VGs) and various hole configurations. The evaluation of Thermo-hydraulic performance involves different parameters, including the London area goodness factor (LAGF), Colburn factor (j), friction factor (f), pressure drop (?P), and Nusselt number (Nu). Results demonstrate that the various CWDWVG configurations and the number of holes in them substantially affect the efficiency, as evaluated by the dimensionless Performance Evaluation Criteria (PEC). Notably, the 7-wave CWDWVGs surpassed other configurations, and integrating circular punched perforations further improved the thermal-hydraulic performance of FTHE. Specifically, the 7-wave CWDWVGs without holes demonstrated superior performance over other configurations, showing a significant increase in Nusselt number by 75.18% and 85.16% at Reynolds numbers of 2000 and 400, respectively, alongside an increase in pressure drop by 216.38% to 224.96%. Meanwhile, the 7-wave CWDWVGs with eight holes, in comparison to those without holes, exhibited a Nusselt number increase of 0.85%, a pressure drop decrease of 7.31%, and a reduction in the friction factor by 5.82%.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗