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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Small Polarons and Surface Defects in Metal Oxide Photocatalysts Studied Using XUV Reflection–Absorption Spectroscopy

In photocatalytic transition metal oxides, the surface electronic structure and carrier kinetics are complicated by both charge trapping at defects and self-trapping by small polaron formation. These effects are specific to both the material and the type of defect or surface states involved. Here we review recent studies on ultrafast photoexcited charge carrier dynamics at the surfaces of alpha-Fe 2 O 3 (hematite) and NiO and at the interface of a alpha-Fe 2 O 3 /NiO heterojunction using extreme ultraviolet (XUV) reflection-absorption spectroscopy. We study dynamics of small polaron formation at hematite surfaces showing that the rate of carrier self-trapping is slower than in the bulk due to a greater lattice reorganization energy required for surface polaron formation. We also show that surface dynamics of hematite can be systematically tuned to control carrier transport properties through surface functionalization. To better understand the impact of defects on carrier events, we study charge carrier recombination of NiO. It is shown that O vacancies have no detrimental effect on carrier lifetime while grain boundaries cause fast recombination. Finally, we study a model heterojunction consisting of alpha-Fe 2 O 3 and NiO and find that interfacial charge transfer across these two materials occurs by a two-step mechanism where the interfacial electric field drives fast exciton dissociation followed by hole injection from alpha-Fe2O3 to NiO. Finally, these examples illustrate future opportunities to observe surface electron dynamics in photocatalytic materials with element and chemical state resolution using ultrafast XUV spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Atmospheric condition identification in multivariate data through a metric for total variation

Identification of atmospheric conditions within a multivariable atmospheric data set is a necessary step in the validation of emerging and existing high-fidelity models used to simulate wind plant flows and operation.Atmospheric conditions relevant for wind energy research include stationary conditions, given the need for well-converged statistics for model validation, as well as conditions observed less frequently, such as extreme atmospheric events, which are used in wind turbine and wind plant design.Aggregation of observations without regard to covariance between time series discounts the dynamical nature of the atmosphere and is not sufficiently representative of atmospheric conditions.Identification and characterization of continuous time periods with atmospheric conditions that have a high value for analysis or simulation set the stage for more advanced model validation and the development of real-time control and operational strategies.The current work explores a single metric for variation in a multivariate data sample that quantifies variability within each channel as well as covariance between channels.The total variation is used to identify conditions of interest that conform to desired objective functions, such as stationary conditions, ramps or waves of wind speed, and changes in wind direction.Total variation is somewhat sensitive to the presence of outliers in the input data, and the method is best complemented by quality-control procedures to ensure reliable results.The direct detection and classification of events or conditions of interest within atmospheric data sets is vital to developing our understanding of wind plant response and to the formulation of forecasting and control models.

17 WIND ENERGY↗
DOE OSTI2024

Development of a Data Overflow Protection System for Super-Kamiokande to Maximize Data from Nearby Supernovae

Neutrinos from very nearby supernovae, such as Betelgeuse, are expected to generate more than ten million events over 10 s in Super-Kamokande (SK). At such large event rates, the buffers of the SK analog-to-digital conversion board (QBEE) will overflow, causing random loss of data that are critical for understanding the dynamics of the supernova explosion mechanism. In order to solve this problem, two new data-acquisition (DAQ) modules were developed to aid in the observation of very nearby supernovae. The first of these, the SN module, is designed to save only the number of hit photomultiplier tubes during a supernova burst and the second, the Veto module, prescales the high-rate neutrino events to prevent the QBEE from overflowing based on information from the SN module. In the event of a very nearby supernova, these modules allow SK to reconstruct the time evolution of the neutrino event rate from beginning to end using both QBEE and SN module data. This paper presents the development and testing of these modules together with an analysis of supernova-like data generated with a flashing laser diode. We demonstrate that the Veto module successfully prevents DAQ overflows for Betelgeuse-like supernovae as well as the long-term stability of the new modules. During normal running the Veto module is found to issue DAQ vetos a few times per month resulting in a total dead-time less than 1 ms, and does not influence ordinary operations. Additionally, using simulation data we find that supernovae closer than 800 pc will trigger the Veto module, resulting in a prescaling of the observed neutrino data.

F20 Instrumentation and technique↗
DOE OSTI2024

Absorptive effects and classical black hole scattering

Abstract We describe an approach to incorporating the physical effects of the absorption of energy by the event horizon of black holes in the scattering amplitudes based post-Minkowskian, point-particle effective description. Absorptive dynamics are incorporated in a model-independent way by coupling the usual point-particle description to an invisible sector of gapless internal degrees-of-freedom. The leading order dynamics of this sector are encoded in the low-energy expansion of a spectral density function obtained by matching an absorption cross section in the ultraviolet description. This information is then recycled using the scattering amplitudes based Kosower-Maybee-O’Connell in-in formalism to calculate the leading absorptive contribution to the impulse and change in rest mass of a Schwarzschild black hole scattering with a second compact body sourcing a massless scalar, electromagnetic or gravitational field. The results obtained are in complete agreement with previous worldline Schwinger-Keldysh calculations and provide an alternative on-shell scattering amplitudes approach to incorporating horizon absorption effects in the gravitational two-body problem.

Physics↗
DOE OSTI2021

NRAP-open-IAM: A flexible open-source integrated-assessment-model for geologic carbon storage risk assessment and management

Large-scale implementation of geologic carbon storage (GCS) to help reduce atmospheric greenhouse gas emissions requires stakeholder confidence that injected CO2 will remain contained and that potential subsurface environmental risks are acceptably small and manageable. The U.S. Department of Energy’s National Risk Assessment Partnership (NRAP) has developed an open-source integrated assessment model (NRAP-Open-IAM) to help address questions about a potential GCS site’s ability to effectively contain injected CO 2 and protect groundwater and other overlying environmentally sensitive receptors. NRAP-Open-IAM allows a user to: (1) incorporate relevant site geologic and injection scenario data; (2) characterize important site features and events;(3) couple fast prediction models of various system components of the engineered geologic system; and (4) execute stochastic, dynamic simulation of whole GCS system performance, leakage risk assessment, and uncertainty quantification. NRAP-Open-IAM is available on GitLab (https://gitlab.com/NRAP/OpenIAM), and is accompanied by multiple application examples and detailed user and developer guides.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Catalytic site ensembles: A context to reexamine the Langmuir-Hinshelwood kinetic description

The Langmuir-Hinshelwood formalism describes catalytic reactions of Langmuirian surface species under the assumption that all adsorbates are randomly-distributed – enabling adjacency of surface-bound intermediates to be determined solely by coverages of single-site occupants. We demonstrate herein that this approximation is inappropriate even for simple catalytic reactions (e.g. A + A → A 2 ) and manifestly neglects islanding of slowly-consumed species and partitioning of highly-reactive species inherently engendered by ≥ two-site elementary steps (e.g. A*–A* → A 2(g) + *–*). Rigorous description of kinetically-consequential islanding/partitioning phenomena requires explicit description of the coverage and chemical dynamics of all multi-site ensembles. Higher-order, ensemble-specific rate terms identify the particular microscopic events relevant to each ensemble, and, in doing so, reveal that each elementary step (e.g. A (g) adsorption) describes not one event (e.g. A (g) + * → A*) , but a sum over all ensemble-specific paths (e.g. A (g) + *–* → A*–* and A (g) + A*–* → A*–A*). De-convoluting each elementary step into its constituent multi-site paths proffers kinetic detail otherwise inaccessible – enabling (i) identification of rate- and selectivity-determining site ensembles, (ii) calculation of rates and degrees of rate control of ensemble-specific elementary steps, (iii) incorporation of adsorbate surface diffusion, (iv) incorporation of lateral adsorbate interactions, and (v) quantitative description of catalysis of multi-site-occupying intermediates (e.g. *C n H m * species in hydrocarbon (de-)hydrogenation and C-C bond coupling/cleavage reactions) which we demonstrate here is inaccessible to the Langmuir-Hinshelwood formalism even if adsorbate surface diffusion is infinitely-fast.

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

Quantifying Energetic and Entropic Pathways in Molecular Systems

When examining dynamics occurring at nonzero temperatures, both energy and entropy must be taken into account to describe activated barrier crossing events. Furthermore, good reaction coordinates need to be constructed to describe different metastable states and the transition mechanisms between them. Here we use a physics-based machine learning method called state predictive information bottleneck (SPIB) to find nonlinear reaction coordinates for three systems of varying complexity. SPIB is able to correctly predict an entropic bottleneck for an analytical flat-energy double-well system and identify the entropy- and energy-dominated pathways for an analytical four-well system. Lastly, for a simulation of benzoic acid permeation through a lipid bilayer, SPIB is able to discover the entropic and energetic barriers to the permeation process. Given these results, we thus establish that SPIB is a reasonable and robust method for finding the important entropy, energy, and enthalpy barriers in physical systems, which can then be used to enhance the understanding and sampling of different activated mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Exploring Domain-Wall Pinning in Ferroelectrics via Automated High-Throughput Atomic Force Microscopy

Domain-wall dynamics in ferroelectric materials are strongly position-dependent, since each polar interface is locked into a unique local microstructure. This necessitates spatially resolved studies of wall pinning using scanning-probe microscopy techniques. The pinning centers and pre-existing domain walls are usually sparse within the image plane, precluding the use of dense hyperspectral imaging modes and requiring time-consuming human experimentation. Here, a large-area epitaxial PbTiO 3 film on cubic KTaO 3 was investigated to quantify the electric-field-driven dynamics of the polar–strain domain structures using ML-controlled automated piezoresponse force microscopy. Analysis of 1500 switching events reveals that domain-wall displacement depends not only on field parameters but also on the local ferroelectric–ferroelastic configuration. For example, twin boundaries in polydomains regions, like a 1 – /c+ ∥ a 2 – /c – , stay pinned up to a certain level of bias magnitude and change only marginally as the bias increases from 20 to 30 V, whereas single-variant boundaries, like the a 2 + /c + ∥ a 2 – /c – stack, are already activated at 20 V. These statistics on the possible ferroelectric and ferroelastic wall orientations, together with the automated high-throughput AFM workflow, can be distilled into a predictive map that links domain configurations to pulse parameters. Here, this microstructure-specific rule set forms the foundation for the design of ferroelectric memories.

automated scanning probe microscopy↗
DOE OSTI2020

Physical Bond Breaking in Associating Copolymer Liquids

We combine ideas from polymer and glassy liquid physics to construct a new model for the bond breaking time scale of attractive sticker groups in associating copolymer liquids that form transient networks. The activated event is argued to be a two-step process, involving first the release of the non-sticker dynamic caging constraints that defines the primary alpha relaxation, followed by attractive stickers surmounting an association free energy barrier subject to a local frictional resistance which can be strongly affected by relaxation-diffusion decoupling. Here, the ideas embedded in the model produce a consistent and good description of the bond breaking timescale for diverse polymer chemistries and architectures as a function of temperature and fraction of sticky groups. Chemically sensible values for association free energies are deduced. In strong contrast, the existing phenomenological models are shown to incur qualitative failures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Spring Dust in Colorado Plateau: Transport Pathways and Interannual Variability Derived From Two Decades of MERRA‐2 Reanalysis

Spring dust storms in the U.S. Southwest significantly impact environmental and human systems, yet their climatological patterns and driving mechanisms remain poorly understood. Using two decades of MERRA-2 reanalysis data and self-organizing map clustering, we identified four distinct dust transport pathways from surrounding and remote deserts for the top 10% of spring dust events impacting the Colorado Plateau: (a) intense southwesterly near-surface transport where eastward upward transport is blocked by topography, (b) substantial remote transport plus weaker surface emissions, (c) moderate southwesterly transport with stronger upper-level transport, and (d) rare northwesterly pattern linked to the Great Basin sources, which accounts for 38%, 14%, 37%, and 11% of total events, respectively. The frequency and intensity of these events strongly correlate with large-scale climate variability, with increased dust events during La Niña. Our results provide a robust framework for improving seasonal dust forecasts and understanding future dust dynamics under climate change.

aerosol transport↗
DOE OSTI2022

Diluted axion star collisions with neutron stars

Diluted axion star, a self-gravitating object with the quantum pressure balancing gravity, has been predicted in many models with a QCD axion or axion-like particle. It can be formed in the early universe and composes a sizable fraction of dark matter. One could detect the transient radio signals when it passes by a magnetar with the axion particle converted into photon in the magnetic field. Using both numerical and semi-analytic approaches, we simulate the axion star's dynamic evolution and estimate the fraction of axion particles that can have a resonance conversion during such a collision event. We have found that both self-gravity and quantum pressure are not important after the diluted axion star enters the Roche radius. A free-fall approximate can capture individual particle trajectories very well. Finally, with some optimistic cosmological and astrophysical assumptions, the QCD axion parameter space can be probed from detecting such a collision event by radio telescopes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

How do intermittency and simultaneous processes obfuscate the Arctic influence on midlatitude winter extreme weather events?

Abstract Pronounced changes in the Arctic environment add a new potential driver of anomalous weather patterns in midlatitudes that affect billions of people. Recent studies of these Arctic/midlatitude weather linkages, however, state inconsistent conclusions. A source of uncertainty arises from the chaotic nature of the atmosphere. Thermodynamic forcing by a rapidly warming Arctic contributes to weather events through changing surface heat fluxes and large-scale temperature and pressure gradients. But internal shifts in atmospheric dynamics—the variability of the location, strength, and character of the jet stream, blocking, and stratospheric polar vortex (SPV)—obscure the direct causes and effects. It is important to understand these associated processes to differentiate Arctic-forced variability from natural variability. For example in early winter, reduced Barents/Kara Seas sea-ice coverage may reinforce existing atmospheric teleconnections between the North Atlantic/Arctic and central Asia, and affect downstream weather in East Asia. Reduced sea ice in the Chukchi Sea can amplify atmospheric ridging of high pressure near Alaska, influencing downstream weather across North America. In late winter southward displacement of the SPV, coupled to the troposphere, leads to weather extremes in Eurasia and North America. Combined tropical and sea ice conditions can modulate the variability of the SPV. Observational evidence for Arctic/midlatitude weather linkages continues to accumulate, along with understanding of connections with pre-existing climate states. Relative to natural atmospheric variability, sea-ice loss alone has played a secondary role in Arctic/midlatitude weather linkages; the full influence of Arctic amplification remains uncertain.

Environmental Sciences & Ecology↗
DOE OSTI2024

Search for interacting galaxy clusters from SDSS DR-17 employing optimized friends-of-friends algorithm and multimessenger tracers

ABSTRACT In the theoretical framework of hierarchical structure formation, galaxy clusters evolve through continuous accretion and mergers of substructures. Cosmological simulations have revealed the best picture of the universe as a 3D filamentary network of dark-matter distribution called the cosmic web. Galaxy clusters are found to form at the nodes of this network and are the regions of high merging activity. Such mergers being highly energetic, contain a wealth of information about the dynamical evolution of structures in the Universe. Observational validation of this scenario needs a colossal effort to identify numerous events from all-sky surveys. Therefore, such efforts are sparse in literature and tend to focus on individual systems. In this work, we present an improved search algorithm for identifying interacting galaxy clusters and have successfully produced a comprehensive list of systems from SDSS DR-17. By proposing a set of physically motivated criteria, we classified these interacting clusters into two broad classes, ‘merging’ and ‘pre-merging/postmerging’ systems. Interestingly, as predicted by simulations, we found that most cases show cluster interaction along the prominent cosmic filaments of galaxy distribution (i.e. the proxy for dark matter filaments), with the most violent ones at their nodes. Moreover, we traced the imprint of interactions through multiband signatures, such as diffuse cluster emissions in radio or X-rays. Although we could not find direct evidence of diffuse emission from connecting filaments and ridges; our catalogue of interacting clusters will ease locating such faintest emissions as data from sensitive telescopes such as eROSITA or SKA, becomes accessible.

Oak, Tejas↗
DOE OSTI2025

Three-dimensional core-collapse supernova models with phenomenological treatment of neutrino flavor conversions

Abstract We perform three-dimensional supernova simulations with a phenomenological treatment of neutrino flavor conversions. We show that the explosion energy can increase to as high as $\sim 10^{51}$ erg depending on the critical density for the onset of flavor conversions, due to a significant enhancement of the mean energy of electron antineutrinos. Our results confirm previous studies showing such energetic explosions, but for the first time in three-dimensional configurations. In addition, we predict neutrino and gravitational wave (GW) signals from a nearby supernova explosion aided by flavor conversions. We find that the neutrino event number decreases because of the reduced flux of heavy-lepton neutrinos. In order to detect GWs, next-generation GW telescopes such as Cosmic Explorer and the Einstein Telescope are needed even if the supernova event is located at the Galactic Center. These findings show that the neutrino flavor conversions can significantly change supernova dynamics and highlight the importance of further studies on the quantum kinetic equations to determine the conditions of the conversions and their asymptotic states.

Mori, Kanji↗
DOE OSTI2020

Shock compaction heating and collisional processes in the production of type 3 ordinary chondrites: Lessons from the (nearly) unique L3 chondrite melt breccia Northwest Africa 8709

Abstract Northwest Africa (NWA) 8709 is a rare example of a type 3 ordinary chondrite melt breccia and provides critical information for the shock compaction histories of chondrites. An L3 protolith for NWA 8709 is inferred on the basis of oxygen isotope composition, elemental composition, diverse mineral chemistry, and overall texture. NWA 8709 is among the most strongly shocked type 3 chondrites known, and experienced complete melting of the matrix and partial melting of chondrules. Unmelted phases underwent FeO reduction and partial homogenization, with reduction possibly occurring by reaction of olivine and low‐Ca pyroxene with an S‐bearing gas that was produced by vaporization. Chondrules and metal grains became foliated by uniaxial compaction, and during compression, chondrules and fragments became attached to form larger clumps. This process, and possibly also melt incorporation into chondrules to cause “inflation,” may have contributed to anomalously large chondrule sizes in NWA 8709. The melt breccia character is attributed to strong shock affecting a porous precursor. Data‐model comparisons suggest that a precursor with 23% porosity that was impacted by a 3 km/s projectile could have produced the meteorite. The rarity of other type 3 ordinary chondrite melt breccias implies that the immediate precursors to such chondrites were lower in porosity than the NWA 8709 precursor, or experienced weaker shocks. Altogether, the data imply a predominantly “quiet” dynamical environment to form most type 3 ordinary chondrites, with compaction occurring in a series of relatively weak shock events.

Ruzicka, Alex M.↗
DOE OSTI2021

Incorporating Valve Switching Losses Into a Static Optimal Control Algorithm for the Hybrid Hydraulic-Electric Architecture (HHEA)

The Hybrid Hydraulic-Electric Architecture (HHEA) has, in recent years, been proposed as an energy efficient alternative to conventional load-sensing architectures in mobile machines such as excavators and wheel-loaders. HHEA leverages the advantages of hydraulic power and electric power to eliminate throttling valves while also improving the energy and control performance of the system. The architecture utilizes a set of common pressure rails to provide a majority of power and and a small electric motor driven pump to modulate this power to meet the exact demand. Previous work has developed a computationally efficient Lagrange Multiplier approach for determining the optimal pressure rail selections that minimizes the energy losses in the system. The static model used considers only the energy use for each pressure rail selection but not the losses associated with the valves during the transition. This paper presents an approach to include the switching losses in the model and in the optimization procedure. To capture the switching losses, switching events between different rails and at various input and output flow rates were simulated with consideration of valve spool dynamics. A parameterized model that summarizes the losses is then obtained, allowing switching losses to be added to the previous energy analysis. The performance of the switching loss model was compared with reference data obtained from a high-fidelity simulation model. To incorporate the switching losses into optimal control algorithm, an efficient dynamic programming approach that prevents frequent switching is adopted in place of the Lagrange multiplier approach. The overall effect of switching losses on the energy consumption and optimal control decisions is presented. In general, switching losses contribute to about 9–10% of input energy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

The collapse of the Cordilleran–Laurentide ice saddle and early opening of the Mackenzie Valley, Northwest Territories, Canada, constrained by 10 Be exposure dating

Deglaciation of the northwestern Laurentide Ice Sheet in the central Mackenzie Valley opened the northern portion of the deglacial Ice-Free Corridor between the Laurentide and Cordilleran ice sheets and a drainage route to the Arctic Ocean. In addition, ice sheet saddle collapse in this section of the Laurentide Ice Sheet has been implicated as a mechanism for delivering substantial freshwater influx into the Arctic Ocean on centennial timescales. However, there is little empirical data to constrain the deglaciation chronology in the central Mackenzie Valley where the northern slopes of the ice saddle were located. Here, we present 30 new 10Be cosmogenic nuclide exposure dates across six sites, including two elevation transects, which constrain the timing and rate of thinning and retreat of the Laurentide Ice Sheet in the area. Our new 10Be dates indicate that the initial deglaciation of the eastern summits of the central Mackenzie Mountains began at ~15.8 ka (17.1–14.6 ka), ~1000 years earlier than in previous reconstructions. The main phase of ice saddle collapse occurred between ~14.9 and 13.6 ka, consistent with numerical modelling simulations, placing this event within the Bølling–Allerød interval (14.6–12.9 ka). Our new dates require a revision of ice margin retreat dynamics, with ice retreating more easterly rather than southward along the Mackenzie Valley. In addition, we quantify a total sea level rise contribution from the Cordilleran–Laurentide ice saddle region of ~11.2 m between 16 and 13 ka.

58 GEOSCIENCES↗
DOE OSTI2020

Electrostatic generator electrode-centering and seismic-isolation system for flywheel-based energy storage modules

Robust electro-static (ES) device embodiments, with application to energy storage flywheels as an example, are described that provide reliable, high-efficiency operation in the presence of thermal and mechanical perturbations, as well as seismic events. Electro-static generators and motors, when augmented with magnetic bearings, passive three-dimensional stabilization techniques and dynamic touch-down bearings, enable robust performance in the face of these environmental concerns, as well as efficient operation during typical operational sequences, including spin-up and steady-state modalities.

25 ENERGY STORAGE↗