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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Analysis of Reactive Power Load Modeling Techniques for PV Impact Studies [Slides]

The increasing availability of advanced metering infrastructure (AMI) data has led to significant improvements in load modeling accuracy. However, since many AMI devices were installed to facilitate billing practices, few utilities record or store reactive power demand measurements from their AMI. When reactive power measurements are unavailable, simplifying assumptions are often applied for load modeling purposes, such as applying constant power factors to the loads. The objective of this work is to quantify the impact that reactive power load modeling practices can have on distribution system analysis, with a particular focus on evaluating the behaviors of distributed photovoltaic (PV) systems with advanced inverter capabilities. Quasi-static time-series simulations were conducted after applying a variety of reactive power load modeling approaches, and the results were compared to a baseline scenario in which real and reactive power measurements were available at all customer locations on the circuit. Overall, it was observed that applying constant power factors to loads can lead to significant errors when evaluating customer voltage profiles, but that performing per-phase time-series reactive power allocation can be utilized to reduce these errors by about 6x, on average, resulting in more accurate evaluations of advanced inverter functions.

14 SOLAR ENERGY↗
DOE OSTI2025

GPU-accelerated kinetic Hall thruster simulations in WarpX

Abstract Two-dimensional (axial-azimuthal) simulations of a Hall thruster are performed using the open-source particle-in-cell code WarpX. The simulation conditions are chosen to match those of the axial-azimuthal benchmark first reported by Charoy et al. in 2019. A range of numerical and solver parameters is investigated in order to find those which yield the best performance. It is found that WarpX completes the benchmark case in 3.8 days on an Nvidia V100 GPU, and in as low as 1.5 days on a more recent Nvidia H100 GPU. Of the numerical parameters investigated, it is determined that the field-solve tolerance and particle resampling thresholds have the largest effect on the simulation wall time and that particle resampling may artificially widen electron velocity distribution functions, leading to unphysical heating. A semi-implicit scheme for the electrostatic field solve is tested and is found to produce results consistent to within 10% of the benchmark in less than twelve hours. The scaling properties of the electrostatic solver to multiple GPUs are also assessed on a uniform plasma test problem. The results of this work are discussed in the context of advancements in GPU hardware and the suitability of kinetic Hall thruster simulations for engineering applications.

Marks, Thomas A.↗
DOE OSTI2022

Ten questions concerning energy flexibility in buildings

Demand side energy flexibility is increasingly being viewed as an essential enabler for the swift transition to a low-carbon energy system that displaces conventional fossil fuels with renewable energy sources while maintaining, if not improving, the operation of the energy system. Building energy flexibility may address several challenges facing energy systems and electricity consumers as society transitions to a low-carbon energy system characterized by distributed and intermittent energy resources. For example, by changing the timing and amount of building energy consumption through advanced building technologies, electricity demand and supply balance can be improved to enable greater integration of variable renewable energy. Although the benefits of utilizing energy flexibility from the built environment are generally recognized, solutions that reflect diversity in building stocks, customer behavior, and market rules and regulations need to be developed for successful implementation. In this paper, we pose and answer ten questions covering technological, social, commercial, and regulatory aspects to enable the utilization of energy flexibility of buildings in practice. In particular, we provide a critical overview of techniques and methods for quantifying and harnessing energy flexibility. We discuss the concepts of resilience and multi-carrier energy systems and their relation to energy flexibility. We argue the importance of balancing stakeholder engagement and technology deployment. Finally, we highlight the crucial roles of standardization, regulation, and policy in advancing the deployment of energy flexible buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Data mining of plug-in electric vehicles charging behavior using supply-side data

This paper aims to better understand the charging patterns of plug-in electric vehicles (PEVs) and identify factors that may significantly impact PEVs’ charging behavior. We collected 189,864 supply-side charging session data over 13 months from 821 charging stations in Illinois from ChargePoint. Through descriptive and regression analyses, we characterize the distributions of key charging behavior indicators, including charging location, dwell time, and battery start state of charge (SOC), and quantify the impacts of closely related factors on these charging behaviors. In this work, we find that: (1) PEVs are more likely to charge in the morning at multifamily commercial locations with a lower start SOC compared with single family residential locations; (2) Weekday and morning sessions are more likely to utilize workplace charging and have shorter dwell time compared with weekend and afternoon sessions; (3) Single family residential area and locations with Levels 1/2 chargers have a higher start SOC and longer dwell time compared with other locations and DC fast chargers (DCFCs). These findings provide policy insights to identify potential time and locations to incentivize PEVs for grid services, as well as identify critical location categories for further charging infrastructure investment to better reduce range anxiety and promote PEV adoption.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Quantification of active sites in yttrium containing dealuminated Beta zeolites during conversion of ethanol and acetaldehyde to butadiene

Here, in this work, yttrium containing dealuminated Beta zeolites (Y/deAlBeta) were synthesized and characterized by various spectroscopic techniques to improve understanding of ethanol upgrading over these materials. Characterization results indicate yttrium atoms partially condense with framework silanol nests formed during dealumination of parent Al-Beta supports. Active sites for conversion of ethanol and acetaldehyde to butadiene were quantified on a series of Y/deAlBeta catalysts (0.1–10 wt% yttrium) via ex situ chemisorption and transmission Fourier transformed infrared (FTIR) spectroscopy measurements by first measuring the integrated molar extinction coefficient (IMEC) for pyridine bound to Lewis acidic yttrium sites. In situ titrations with pyridine demonstrate that the number of sites quantified by ex situ chemisorption IR is quantitatively similar to the number of sites that catalyze butadiene formation, which varies (from 0.05 to 0.35) across the series of catalysts. In situ pyridine titrations impact butadiene site time yields (STY), but not crotonaldehyde STY, indicating that a distribution of yttrium sites is present, and that discrete yttrium site types participate in distinct steps in the pathway from ethanol to butadiene. Apparent kinetic parameters including activation energies and reaction orders were measured, these suggest differences in reactant (or reactant-derived intermediate) surface coverages result in higher STYs (per mol Y or per Lewis acidic Y site) for samples with low Y loadings relative to those with higher Y loadings. Isotopic labeling experiments evince the existence of other kinetically relevant steps in addition to the crotonaldehyde transformation to crotyl alcohol. Together, these findings provide further guidance into the heterogeneities in site structures in yttrium-containing zeolites and their relevance for the various steps in the pathway from ethanol to C 4 products useful for production of sustainable aviation fuel and renewable butadiene.

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

Correlation between thickness dependent nanoscale structural chemistry and superconducting properties of ultrathin epitaxial NbN films

NbN-based superconductors have attracted interest for superconducting circuits, quantum computation and high frequency devices. The superconducting properties of NbN films are predominately reliant on the microstructure, therefore, an atomic-level understanding of the structure-chemistry is required to achieve high quality epitaxial NbN films. Here, in this study, the thickness-dependent superconducting properties of NbN films (5, 10, and 50 nm) within NbN/AlN/Al 2 O 3 heterostructures are investigated. NbN and AlN were epitaxially grown by an industrial scale physical vapor deposition technique. The role of nanoscale chemistry on the ultrathin NbN superconducting film is investigated at the atomic level for the first time via atom probe tomography, providing three-dimensional atomic distribution, chemical homogeneity, effect of impurities, specially, in secondary phase formations and interfacial abruptness. The NbN film with 5 nm of thickness demonstrates a superconducting transition temperature of 11.2 K as compared to 50 nm NbN films with a transition temperature of 15.3 K. These thickness dependent variation of superconducting properties are associated with the chemical inhomogeneity in terms of in-plane N:Nb distribution, secondary phase formations and NbN/AlN interfacial abruptness as a function of the NbN films thicknesses. The analysis depicts the interplay between the surface/interface and the superconducting properties of ultrathin NbN films. These results provide insights on material design and growth that will enable the development of optimized superconducting NbN films for quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coupling of Lipid Peroxidation and Criegee Intermediate Mediated Autoxidation in the Heterogeneous Oxidation of Linoleic Acid Aerosols

Autoxidation is an established mechanism for the degradation of organic molecules, which is relevant in the atmosphere, combustion processes, the environment, and the rancidification of lipids (commonly known as lipid peroxidation). Autoxidation proceeds via radical chain reactions involving hydroxyl (•OH), peroxy (RO2•), and alkoxy radicals, which are also prominent oxidants in the atmosphere. Recent reports have provided evidence for an alternative autoxidation mechanism driven instead by Criegee intermediates (CIs), which are produced from the reaction of β-hydroxy peroxy radicals (β-OH-RO2•). This work evaluates the contributions of these two mechanisms in the •OH initiated heterogeneous oxidation of linoleic acid (LA) aerosols. Reaction kinetics and product distributions are monitored using a vacuum ultraviolet photoionization aerosol time-of-flight mass spectrometer. To explain the observed kinetics, a kinetic model is developed that incorporates both the conventional peroxidation and alternative CI-mediated autoxidation mechanisms. We observe that the CI-mediated autoxidation pathways enhance the heterogeneous autoxidation rate, while the peroxidation reactions, although present, contributes less to the overall oxidation rate. α-Acyloxyalkyl hydroperoxides (AAHPs) are identified as key indicators for bimolecular reactions of CI with LA, highlighting the role of LA as a CI scavenger. Moreover, the measured functionalized LA products with hydroxyl or carbonyl group(s), serve as markers for the peroxidation reactions. In summary, this work presents a quantitative framework to understand the coupled reaction network of •OH, RO2•, β-OH-RO2• radicals, and CI in driving heterogeneous autoxidation, which is crucial for understanding degradation mechanisms of organic molecules in the environment and atmosphere.

Criegee intermediate↗
DOE OSTI2025

Intercomparison of Three Continuous Monitoring Systems on Operating Oil and Gas Sites

We compare continuous monitoring systems (CMS) from three different vendors on six operating oil and gas sites in the Appalachian Basin using several months of data. We highlight similarities and differences between the three CMS solutions when deployed in the field and compare their output to concurrent top-down aerial measurements and to site-level bottom-up inventories. Furthermore, we compare vendor-provided emission rate estimates to estimates from an open-source quantification algorithm applied to the raw CMS concentration data. This experimental setup allows us to separate the effect of the sensor platform (i.e., sensor type and arrangement) from the quantification algorithm. We find that 1) localization and quantification estimates rarely agree between the three CMS solutions on short time scales (i.e., 30 min), but temporally aggregated emission rate distributions are similar between solutions, 2) differences in emission rate distributions are generally driven by the quantification algorithm, rather than the sensor platform, 3) agreement between CMS and aerial rate estimates varies by CMS solution but is close to parity when CMS estimates are averaged across solutions, and 4) similar sites with similar bottom-up inventories do not necessarily have similar emission characteristics. These results have important implications for developing measurement-informed inventories and for incorporating CMS-inferred emission characteristics into emission mitigation efforts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A Novel Approach to Modeling Biomass Pyrolysis in a Fluidized Bed Reactor

A novel approach to simulating biomass pyrolysis in a fluidized bed of mostly inert material is presented. The bed is assumed to be externally heated, although simulation of autothermal operation with partial oxidation of the products is a future objective. Combining pyrolysis reaction kinetics developed by the CRECK Modeling Group and a previously published component properties model, material and energy balances are closed by tracking the residence time of biomass particles without regard for their exact spatial distribution. The model is used to simulate a pilot-scale fluidized bed pyrolysis process being developed at Iowa State University, and model predictions are compared with experimental results for red oak and corn stover feedstocks. The results are in general agreement, with the model typically predicting more noncondensable gas and less low-boiling liquid products. The differences are ascribed to the limitations of the kinetics model. This model provides a rigorous energy balance for fluidized bed pyrolysis processes that can be incorporated into commercial flowsheet models with the capacity for future addition of partial oxidation reactions and implementation of improved kinetics models.

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

Anthropogenic Perturbations to the Atmospheric Molybdenum Cycle

Abstract Molybdenum (Mo) is a key cofactor in enzymes used for nitrogen (N) fixation and nitrate reduction, and the low availability of Mo can constrain N inputs, affecting ecosystem productivity. Natural atmospheric Mo aerosolization and deposition from sources such as desert dust, sea‐salt spray, and volcanoes can affect ecosystem function across long timescales, but anthropogenic activities such as combustion, motor vehicles, and agricultural dust have accelerated the natural Mo cycle. Here we combined a synthesis of global atmospheric concentration observations and modeling to identify and estimate anthropogenic sources of atmospheric Mo. To project the impact of atmospheric Mo on terrestrial ecosystems, we synthesized soil Mo data and estimated the global distribution of soil Mo using two approaches to calculate turnover times. We estimated global emissions of atmospheric Mo in aerosols (<10 μm in diameter) to be 23 Gg Mo yr −1 , with 40%–75% from anthropogenic sources. We approximated that for the top meter of soil, Mo turnover times range between 1,000 and 1,000,000 years. In some industrialized regions, anthropogenic inputs have enhanced Mo deposition 100‐fold, lowering the soil Mo turnover time considerably. Our synthesis of global observational data, modeling, and a mass balance comparison with riverine Mo exports suggest that anthropogenic activity has greatly accelerated the Mo cycle, with potential to influence N‐limited ecosystems.

Wong, Michelle Y.↗
DOE OSTI2021

Generation of Subauroral Longitudinally Extended Emissions Following Intensifications of the Poleward Boundary of the Substorm Bulge and Streamer Production

Observations showing the development of Subauroral Longitudinally Extended Emigerssions on a global scale are presented. It is demonstrated that they occur as a separation of an east-west arc-like band of luminosity that detaches away from the equatorward edge of the auroral distribution following episodes of auroral streamer production. They persist for time intervals on the order of ~30 min and devolve into patchy disjointed segments before they fade. Emissions are seen in both 557.7 nm OI and 391.4 nm N + 2 1NG lines, and 630.0 nm emissions are often observed equatorward. The 391.4 nm emissions are typically weaker and fade away more quickly than the 557.7 nm emissions, suggesting that an auroral precipitation source is initially present but is rapidly depleted as the forms age. All cases are associated with enhanced Subauroral Polarization Stream (SAPS) flows, and one event shows clear association with large-scale Giant Undulations (GUs) and the formation of spur-like forms that fold equatorward under the main oval. A model is proposed for the production of subauroral longitudinally extended forms in which nonlinear growth of SAPS-induced surface waves on the plasmapause results in a disruption of the boundary. It is suggested that hot plasma of plasma sheet origin becomes entrained in the plasmasphere to produce transient precipitation-associated auroral emissions that may decay into STEVE emissions and that cold dense plasma from the plasmasphere becomes entrained onto open drift paths to feed long-lived drainage plumes. This process may occur quasi periodically during intense substorms and storm-time conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Geospace Plume and Its Impact on Dayside Magnetopause Reconnection Rate

The role a geospace plume in influencing the efficiency of magnetopause reconnection is an open question with two contrasting theories being debated. A local-control theory suggests that a plume decreases both local and global reconnection rates, whereas a global-control theory argues that the global reconnection rate is controlled by the solar wind rather than local physics. Observationally, limited numbers of point measurements from spacecraft cannot reveal whether a local change affects the global reconnection. A distributed observatory is hence needed to assess the validity of the two theories. We use THEMIS and Los Alamos National Laboratory spacecraft to identify the occurrence of a geospace plume and its contact with the magnetopause. Global evolution and morphology of the plume is traced using GPS measurements. SuperDARN is then used to monitor the distribution and the strength of dayside reconnection. Two storm-time geospace plume events are examined and show that as the plume contacts the magnetopause, the efficiency of reconnection decreases at the contact longitude. The amount of local decrease is 81% and 68% for the two events, and both values are consistent with the mass loading effect of the plume if the plume's atomic mass is ~4 amu. Reconnection in the surrounding is enhanced, and when the solar wind driving is stable, little variation is seen in the cross polar cap potential. This study illuminates a pathway to resolve the role of cold dense plasma on solar wind-magnetosphere coupling, and the observations suggest that plumes redistribute magnetopause reconnection activity without changing the global strength substantially.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Dynamic crystallography reveals spontaneous anisotropy in cubic GeTe

Cubic energy materials such as thermoelectrics or hybrid perovskite materials are often understood to be highly disordered. In GeTe and related IV–VI compounds, this is thought to provide the low thermal conductivities needed for thermoelectric applications. Since conventional crystallography cannot distinguish between static disorder and atomic motions, we develop the energy-resolved variable-shutter pair distribution function technique. This collects structural snapshots with varying exposure times, on timescales relevant for atomic motions. In disagreement with previous interpretations, we find the time-averaged structure of GeTe to be crystalline at all temperatures, but with anisotropic anharmonic dynamics at higher temperatures that resemble static disorder at fast shutter speeds, with correlated ferroelectric fluctuations along the <100> c direction. We show that this anisotropy naturally emerges from a Ginzburg–Landau model that couples polarization fluctuations through long-range elastic interactions. By accessing time-dependent atomic correlations in energy materials, we resolve the long-standing disagreement between local and average structure probes and show that spontaneous anisotropy is ubiquitous in cubic IV–VI materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Innovative dead-time correction and background subtraction for neutron multiplicity measurements using neural networks

Abstract The number of neutrons emitted from a nuclear reaction plays a crucial role in various fields, including nuclear theory, nuclear nonproliferation, nuclear energy and nuclear criticality safety. Accurate determination of neutron multiplicities requires the application of several corrections, with dead-time correction and background subtraction being particularly significant. These corrections become more challenging for neutron detectors with time-dependent neutron capture. In this work, we perform a comprehensive study of three existing methods used for dead-time correction and background subtraction in neutron detectors with time-dependent neutron capture. The methods were tested for dead-times in the range from 0 to 1 μs using a Monte Carlo model simulating the dead-time and background effects in the standard neutron multiplicity probability distribution of $$^{252}$$ 252 Cf. The previous methods showed larger than desired uncertainty or systematic trade off. Those uncertainties prompted the development of a novel approach using neural networks trained with data from Monte Carlo simulations. The Neural Network method enabled the correction of neutron multiplicity probabilities more accurately than the other methods with fractional errors smaller than 3% for multiplicities around the peak of $$^{252}$$ 252 Cf. A similar approach using neural networks could be applied to problems where the system being studied can be accurately simulated without having an accurate analytical description available. The neural network method presented in this paper can be easily expanded if multiplicities greater than 10 are expected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Experimental and computational investigation into the hydrodynamics and chemical dynamics of laser ablation aluminum plasmas

Laser ablation plasma chemistry is governed by a complex interplay between hydrodynamic plasma-gas mixing processes, thermodynamics, and rapid high-temperature chemical reactions. Here, in this work, we investigate the gas-phase oxidation chemistry of ns-laser ablation aluminum plasmas in air using optical spectroscopy combined with advanced multi-physics modeling. Experimental measurements demonstrate the formation of AlO in the plasma plume as early as 1 μs while computational results reveal that several Al x O y species are distributed in the periphery of the plume at even earlier times (<20 ns) in the presence of large temperature gradients and strong shockwaves. Interactions with the ablation crater during rapid plume expansion are shown to initiate vortex formation, followed by mixing dynamics that work to pull AlO into the vortices to react with gas-phase Al to form Al 2 O. Oxygen and several aluminum oxides are simultaneously pulled up through the stem of the fireball, encouraging further intermixing between reacting species and enhanced molecular formation. This work concludes that chemical dynamics in laser ablation plasmas is driven by diffusion processes, concentration gradients, and plume hydrodynamics while strong shockwaves generated during laser ablation do not impede chemical reactions.

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

Exploring implosion designs for increased compression on the National Ignition Facility using high density carbon ablators

It has long been recognized that high compression, and hence good confinement, is essential to achieving high yields in inertial confinement fusion implosions. In pursuit of multi-megajoule yields on the National Ignition Facility (NIF), a new campaign has begun aimed at testing the hypothesis that controlling hydrodynamic stability is key to achieving effective higher compression with the high density carbon ablators currently fielded on NIF. This campaign is built around a new implosion design, called SQ-n, that is derived from the uniquely stable Bigfoot design tested on NIF in 2016–2019. While very stable and with performance that was quite close to one-dimensional expectations, Bigfoot was a relatively high adiabat, and consequently lower compression design. The goal of SQ-n is then to evolve Bigfoot toward a higher compression design but without compromising its unique stability characteristics. Specifically, SQ-n adopts a ramped foot pulse shape to minimize early time Richtmyer–Meshkov instability growth and uses an ablator dopant distribution extending all of the way to the fuel–ablator interface that simulations suggest further reduces perturbation growth. In conclusion, this paper describes the design philosophy pursued with SQ-n, the results of instability modeling of the candidate design, and the experimental campaign planned to test these ideas in the near future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Turbulent flow characteristics in an 84-pin rod bundle for typical and damaged spacer grids

Hexagonal rod bundles arranged in a tightly packed triangular lattice are extensively used for heat transfer and energy generation applications. Staggered spacer grids are used to maintain the structural integrity of gas-cooled fast reactor (GFR) fuel assemblies, while inducing localized turbulence in flow. Damage to these spacer grids results in a disruption of flow fields within these hexagonal fuel bundles. Experimental flow visualizations are critical to identify the differences in local flow properties that the structural damage may cause. This experimental research investigates the flow-field characteristics at a near-wall and center plane in a prototypical 84-pin GFR fuel assembly. Newly installed typical spacers and spacers subject to naturally occurring damage due to material degradation over prolonged experimentation were investigated. Velocity fields were acquired by utilizing the matched-index-of-refraction method to obtain time-resolved particle image velocimetry measurements for a Reynolds number of 12 000. Reynolds decomposition statistical results divulged differences in the time-averaged velocity, velocity fluctuations, flow anisotropy, and Reynolds stress distributions. Galilean decomposition demarcated the influence of spacer grid damage on the velocity fields. To extract turbulent structures and elucidate mechanisms of flow instabilities, proper orthogonal decomposition analysis was employed. Reduced order flow reconstructions enabled the application of vortex identification algorithms to determine the spatial and statistical characteristics of vortices generated. This research work provides unique experimental data on the spacer grid condition-dependent flow. The results offer a deeper understanding of fluid dynamics behavior to support GFR rod bundle design efforts and computational fluid dynamics model validation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method

A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real space of electron coordinates is carried out by the Monte Carlo (MC) method with the Metropolis sampling, whereas the MC integration in the imaginary-time domain is performed by the inverse-CDF (cumulative distribution function) method. The computational cost to reach a given relative statistical error for spatially compact but heavy molecules is observed to be no worse than cubic and possibly quadratic with the number of electrons or basis functions. This is a vast improvement over the quintic scaling of the conventional, deterministic second-order many-body perturbation method. The algorithm is also easily and efficiently parallelized with demonstrated 92% strong scalability going from 64 to 4096 processors for a fixed job size.

74 ATOMIC AND MOLECULAR PHYSICS↗