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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Parametric reduced-order modeling for component-oriented treatment and localized nonlinear feature inclusion

Abstract We propose coupling a physics-based reduction framework with a suited response decomposition technique to derive a component-oriented reduction (COR) approach, which is suitable for assembly systems featuring localized nonlinearities. Dependencies on influencing parameters are injected into the reduced-order model (ROM), thus ensuring robustness and validity over a domain of parametric inputs, while capturing nonlinear effects. The implemented approach employs individual component modes to capture localized features while additionally relying on reduced modes of a global nature to approximate the system’s dynamics accurately. The global modes are derived from a linear monolithic system, defined as a result of a coordinate separation scheme, which permits the proposed COR-ROM to naturally couple the response between linear and nonlinear subdomains. The derived low-order representation utilizes a proper orthogonal decomposition projection and is additionally reinforced with the inclusion of a hyper-reduction technique to capture the underlying high-fidelity model response while providing accelerated computations. The resulting approach is exemplified in the synthetic case studies of a four-story shear frame with multiple nonlinear regions driven by hysteresis and a large-scale kingpin connection featuring plasticity.

Vlachas, Konstantinos (ORCID:000000029124219X)↗
DOE OSTI2022

Large-scale scenarios of electric vehicle charging with a data-driven model of control

Transportation electrification is forecast to bring millions of new electric vehicles to roads worldwide this decade. Planning to support those vehicles depends on detailed scenarios of their electricity demand in both uncontrolled and controlled or smart charging scenarios. In this work, we present a novel modeling approach to enable rapid generation of demand estimates that represent the impact of controlled charging for large-scale scenarios with millions of individual drivers. To model the effect of load modulation control on aggregate charging profiles, we propose a novel machine learning approach that replaces traditional optimization approaches. We demonstrate its performance modeling workplace charging control under a range of electricity rate schedules, achieving small errors (2.5%–4.5%) while accelerating computations by more than 4000 times. To generate the uncontrolled charging demand for scenarios with residential, workplace, and public charging we use statistical representations of a large data set of real charging sessions. We demonstrate the methodology by generating diverse sets of scenarios for California's charging demand in 2030 which consider multiple charging segments and controls, each run locally in under 50 s. We further demonstrate support for rate design by modeling the large-scale impact of a new, custom rate schedule for workplace charging.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Insights into Supported Subnanometer Catalysts Exposed to CO via Machine-Learning-Enabled Multiscale Modeling

Subnanometer catalysts offer high noble metal utilization and superior performance for several reactions. However, understanding their structures and properties on an atomic scale under working conditions is challenging due to the large configurational space. Here, we introduce an efficient multiscale framework to predict their stability exposed to an adsorbate. The framework integrates a comprehensive toolset including density functional theory (DFT) calculations, cluster expansion, machine learning, and structure optimization. The end-to-end machine-learning workflow guides DFT data generation and enables significant computational acceleration. We demonstrate the approach for CO-adsorbed Pdn (n = 1–55) clusters on CeO 2 (111). Simulation results reveal that CO can facilitate restructuring by stabilizing smaller planar structures and bilayer structures of specific intermediate sizes, consistent with experimental reports. Metal–support interactions, preferential CO adsorption, and metal nuclearity and structure control catalyst stability. As a result, the framework allows automatic discovery of stable catalyst structures and a systematic strategy to exploit properties in the subnanometer scale.

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

Ligand removal energetics control CO 2 electroreduction selectivity on atomically precise, ligated alloy nanoclusters

Atomically precise, thiolate-protected gold nanoclusters (TPNCs) exhibit remarkable catalytic performance for the electrochemical reduction of carbon dioxide (CO 2 R) to CO. The origin of their high CO 2 R activity and selectivity has been attributed to partial ligand removal from the thiolate-covered surfaces of TPNCs to expose catalytically active sulfur atoms. Recently, heterometal doped (alloy) TPNCs have been shown to exhibit enhanced CO 2 R activity and selectivity compared to their monometallic counterparts. However, systematic studies on the effect of doping (metal type and location on TPNC) on active site exposure and CO 2 R activity are missing in literature. Herein, we apply Density Functional Theory calculations to investigate the effect of heterometal (Pt, Pd, Hg and Cd) doping of Au 25 (SR) 18 TPNC on the active site exposure and CO 2 R activity and selectivity. In this study, we reveal that doping significantly modifies relevant TPNC electronic properties, such as electron affinity, while also altering partial ligand removal and carboxyl (*COOH) intermediate formation energies. Furthermore, we demonstrate that changing the dopant (e.g. Hg) position can change the selectivity of the TPNC towards CO (g) or H 2(g) formation, highlighting the importance of dopant locations in TPNC-based CO 2 R. Most notably, we report a universal (i.e. capturing different dopant types and positions) linear trend between the ligand removal energy and i) the *COOH formation energy, as well as, ii) the hydrogen (*H) formation energy on the different alloy TPNCs. Thus, utilizing the ligand removal energy as a descriptor for CO 2 RR activity and selectivity, our work opens new avenues for accelerated computational screening of different alloy TPNCs for electrocatalytic CO 2 R applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Electronic descriptors for dislocation deformation behavior and intrinsic ductility in bcc high-entropy alloys

Controlling the balance between strength and damage tolerance in high-entropy alloys (HEAs) is central to their application as structural materials. Materials discovery efforts for HEAs are therefore impeded by an incomplete understanding of the chemical factors governing this balance. Through first-principles calculations, this study explores factors governing intrinsic ductility of a crucial subset of HEAs—those with a body-centered cubic (bcc) crystal structure. Analyses of three sets of bcc HEAs comprising nine different compositions reveal that alloy chemistry profoundly influences screw dislocation core structure, dislocation vibrational properties, and intrinsic ductility parameters derived from unstable stacking fault and surface energies. Key features in the electronic structure are identified that correlate with these properties: the fraction of occupied bonding states and bimodality of the d-orbital density of states. The findings enhance the fundamental understanding of the origins of intrinsic ductility and establish an electronic structure–based framework for computationally accelerated materials discovery and design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

OpenARC

OpenARC is an open-sourced, very High-Level Intermediate Representation (HLIR)-based, extensible compiler framework, where various performance optimizations, traceability mechanisms, fault tolerance techniques, etc., can be built for better debuggability/performance/resilience on the complex accelerator computing. OpenARC is the first OpenACC compiler supporting Altera FPGAs, in addition to NVIDIA GPUs, AMD GPUs, and Intel Xeon Phis.

Lee, Seyong [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2025

Seismic DAS Observations of a large underground chemical explosion in dry tuff

On 18 October 2023 a 16.3-ton TNT equivalent chemical explosion was detonated underground at the Nevada National Security Site, generating a seismic event (Meyers et al., 2024). The associated seismic wavefield was measured on a Distributed Acoustic Sensing (DAS) array with slant range distances from 27 m – 1123 m. The first arriving phase traveled at an apparent velocity of about 2640 m s -1 from 27 m to 420 m slant range and about 2470 m s -1 from 505 m to 1123 m slant range according to the first arrival moveouts on the DAS data. The first arrival from the explosion temporarily saturated the cable from a slant range of 27 m – 186 m and 0.009 s to 0.084 s post detonation. From 186 m slant range to 420 m slant range, peak strain rates of 5.6 x 10 6 nm m -1 s -1 were observed for the first arrival phase. For the first arrival from 505 m slant range to 1123 m slant range, peak strain rates reduced to 8.0 x 10 4 nm m -1 s -1 . A comparison of the scaled accelerations computed from DAS, the geophone pairs, and the measurements of co-located accelerometer pairs show common agreement at the scaled ranges of the single point sensors. This study adds to the body of work reporting near-source DAS observations of the seismic wavefields generated by underground chemical explosions. These results indicate that near-source DAS observations can refine interpretations of phase identification from single-point sensor observations. Phase identification could be one mechanism that contributes scatter to single point seismic measurements which would confound the performance of empirical relationships for small explosions. Removing that mechanism may therefore reduce interstation variability and increase empirical relationship performance for small explosions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2025

Seismic DAS observations of a large underground chemical explosion in dry tuff

On 18 October 2023 a 16.3-ton TNT equivalent chemical explosion was detonated underground at the Nevada National Security Site, generating a seismic event with a magnitude of 1.7 (Meyers et al., 2024). The associated seismic wavefield was measured on a Distributed Acoustic Sensing (DAS) array with slant range distances from 27 m – 1123 m. The first arriving phase traveled at an apparent velocity of about 2640 m s -1 from 27 m to 420 m slant range and about 2470 m s -1 from 505 m to 1123 m slant range according to the first arrival moveouts on the DAS data. The first arrival from the explosion temporarily saturated the cable from a slant range of 27 m – 186 m and 0.009 s to 0.084 s post detonation. From 186 m slant range to 420 m slant range, peak strain rates of 5.6 x 10 6 nm m -1 s -1 were observed for the first arrival phase. For the first arrival from 505 m slant range to 1123 m slant range, peak strain rates reduced to 8.0 x 104 nm m -1 s -1 . A comparison of the scaled accelerations computed from DAS, the geophone pairs, and the measurements of co-located accelerometer pairs show common agreement at the scaled ranges of the single point sensors. This study adds to the body of work reporting near-source DAS observations of the seismic wavefields generated by underground chemical explosions. These results indicate that near-source DAS observations can refine interpretations of phase identification from single-point sensor observations. Phase identification could be one mechanism that contributes scatter to single point seismic measurements which would confound the performance of empirical relationships for small explosions. Removing that mechanism may therefore reduce interstation variability and increase empirical relationship performance for small explosions.

58 GEOSCIENCES↗
DOE OSTI2022

Hierarchical Optimal Power Flow with Improved Gradient Evaluation

Existing algorithms to solve alternating-current optimal power flow (AC-OPF) often exploit linear approximations to simplify system models and accelerate computations. In this paper, we improve a recent hierarchical OPF algorithm, which rested on primal-dual gradients evaluated in a linearized distribution power flow model. Specifically, we identify a risk of voltage violation arising from the model linearization, and propose a more accurate gradient evaluation method to eliminate that risk. We further develop a hierarchical primal-dual algorithm to solve OPF based on the proposed gradient evaluation method. Numerical results on IEEE networks show that our algorithm can enhance voltage safety with satisfactory computational efficiency.

distributed algorithm↗
DOE OSTI2024

Atomic Diffusivities of Yttrium, Titanium and Oxygen Calculated by Ab Initio Molecular Dynamics in Molten 316L Oxide-Dispersion-Strengthened Steel Fabricated via Additive Manufacturing

Oxide-dispersion-strengthened (ODS) steels have long been viewed as a prime solution for harsh environments. However, conventional manufacturing of ODS steels limits the final product geometry, is difficult to scale up to large components, and is expensive due to multiple highly involved, solid-state processing steps required. Additive manufacturing (AM) can directly incorporate dispersion elements (e.g., Y, Ti and O) during component fabrication, thus bypassing the need for an ODS steel supply chain, the scale-up challenges of powder processing routes, the buoyancy challenges associated with casting ODS steels, and the joining issues for net-shape component fabrication. In the AM process, the diffusion of the dispersion elements in the molten steel plays a key role in the precipitation of the oxide particles, thereby influencing the microstructure, thermal stability and high-temperature mechanical properties of the resulting ODS steels. In this work, the atomic diffusivities of Y, Ti, and O in molten 316L stainless steel (SS) as functions of temperature are determined by ab initio molecular dynamics simulations. The latest Vienna Ab initio Simulation Package (VASP) package that incorporates an on-the-fly machine learning force field for accelerated computation is used. At a constant temperature, the time-dependent coordinates of the target atoms in the molten 316L SS were analyzed in the form of mean square displacement in order to obtain diffusivity. The values of the diffusivity at multiple temperatures are then fitted to the Arrhenius form to determine the activation energy and the pre-exponential factor. Given the challenges in experimental measurement of atomic diffusivity at such high temperatures and correspondingly the lack of experimental data, this study provides important physical parameters for future modeling of the oxide precipitation kinetics during AM process.

Chemistry↗
NASA NTRS1985

Selection of a model of Earth's albedo radiation, practical calculation of its effect on the trajectory of a satellite

Theoretical models of Earth's albedo radiation was proposed. By comparing disturbing accelerations computed from a model to those measured in flight with the CACTUS Accelerometer, modified according to the results. Computation of the satellite orbit perturbations from a model is very long because for each position of this satellite the fluxes coming from each elementary surface of the terrestrial portion visible from the satellite must be summed. The speed of computation is increased ten times without significant loss of accuracy thanks to a stocking of some intermediate results. Now it is possible to confront the orbit perturbations computed from the selected model with the measurements of these perturbations found with satellite as LAGEOS.

Walch, J. J.↗
NASA NTRS1990

The role of secondary resonances in the orbital history of Miranda

A simple 'perturbed pendulum' model is developed in order to ascertain the origin and dynamics of the secondary resonances in the tidal evolution of Miranda and Umbriel through the 1:3 mean motion commensurability. Long-term evolution is addressed on the basis of the computation-accelerating method of algebraic mappings. It is found that the present 4.34-deg value of Miranda's orbital inclination is probably a result of capture into the primary resonance, as well as subsequent capture into the 3/1 secondary resonance. The damping of an eccentricity as high as 0.035 by tidal dissipation in the satellite may account for the surface features of Miranda.

Malhotra, Renu↗
NASA NTRS1992

Advanced propeller noise prediction in the time domain

The time domain code ASSPIN gives acousticians a powerful technique of advanced propeller noise prediction. Except for nonlinear effects, the code uses exact solutions of the Ffowcs Williams-Hawkings equation with exact blade geometry and kinematics. By including nonaxial inflow, periodic loading noise, and adaptive time steps to accelerate computer execution, the development of this code becomes complete.

Farassat, F.↗
NASA NTRS1987

The Massively Parallel Processor: Architecture and application

The massively parallel processor (MPP) has a simple, yet elegant architecture. Some have granted that it is novel, and other have claimed it to be fundamental. Whichever is the case, it has shown itself to be both useful and practical. Its hardware embodiment consumes relatively low power compared to other supercomputers, does not require special cooling, has an instruction cycle time that is relatively long, thus allowing it to avoid high speed technologies, and yet it competes respectably with any currently available supercomputer in speed of execution of applications. Due to the efficiency of the architecture, ease of construction and variety of applications, it is conceivable that within a few years computational accelerators more powerful than the MPP will be available at reasonable cost to be placed inside desktop workstations.

Dorband, John E.↗
NASA NTRS2014

Spinoff 2013

Topics covered include: Innovative Software Tools Measure Behavioral Alertness; Miniaturized, Portable Sensors Monitor Metabolic Health; Patient Simulators Train Emergency Caregivers; Solar Refrigerators Store Life-Saving Vaccines; Monitors Enable Medication Management in Patients' Homes; Handheld Diagnostic Device Delivers Quick Medical Readings; Experiments Result in Safer, Spin-Resistant Aircraft; Interfaces Visualize Data for Airline Safety, Efficiency; Data Mining Tools Make Flights Safer, More Efficient; NASA Standards Inform Comfortable Car Seats; Heat Shield Paves the Way for Commercial Space; Air Systems Provide Life Support to Miners; Coatings Preserve Metal, Stone, Tile, and Concrete; Robots Spur Software That Lends a Hand; Cloud-Based Data Sharing Connects Emergency Managers; Catalytic Converters Maintain Air Quality in Mines; NASA-Enhanced Water Bottles Filter Water on the Go; Brainwave Monitoring Software Improves Distracted Minds; Thermal Materials Protect Priceless, Personal Keepsakes; Home Air Purifiers Eradicate Harmful Pathogens; Thermal Materials Drive Professional Apparel Line; Radiant Barriers Save Energy in Buildings; Open Source Initiative Powers Real-Time Data Streams; Shuttle Engine Designs Revolutionize Solar Power; Procedure-Authoring Tool Improves Safety on Oil Rigs; Satellite Data Aid Monitoring of Nation's Forests; Mars Technologies Spawn Durable Wind Turbines; Programs Visualize Earth and Space for Interactive Education; Processor Units Reduce Satellite Construction Costs; Software Accelerates Computing Time for Complex Math; Simulation Tools Prevent Signal Interference on Spacecraft; Software Simplifies the Sharing of Numerical Models; Virtual Machine Language Controls Remote Devices; Micro-Accelerometers Monitor Equipment Health; Reactors Save Energy, Costs for Hydrogen Production; Cameras Monitor Spacecraft Integrity to Prevent Failures; Testing Devices Garner Data on Insulation Performance; Smart Sensors Gather Information for Machine Diagnostics; Oxygen Sensors Monitor Bioreactors and Ensure Health and Safety; Vision Algorithms Catch Defects in Screen Displays; and Deformable Mirrors Capture Exoplanet Data, Reflect Lasers.

Source record↗
NASA NTRS2014

The Parallel System for Integrating Impact Models and Sectors (pSIMS)

We present a framework for massively parallel climate impact simulations: the parallel System for Integrating Impact Models and Sectors (pSIMS). This framework comprises a) tools for ingesting and converting large amounts of data to a versatile datatype based on a common geospatial grid; b) tools for translating this datatype into custom formats for site-based models; c) a scalable parallel framework for performing large ensemble simulations, using any one of a number of different impacts models, on clusters, supercomputers, distributed grids, or clouds; d) tools and data standards for reformatting outputs to common datatypes for analysis and visualization; and e) methodologies for aggregating these datatypes to arbitrary spatial scales such as administrative and environmental demarcations. By automating many time-consuming and error-prone aspects of large-scale climate impacts studies, pSIMS accelerates computational research, encourages model intercomparison, and enhances reproducibility of simulation results. We present the pSIMS design and use example assessments to demonstrate its multi-model, multi-scale, and multi-sector versatility.

crop modeling↗