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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Magnetic toroidicity

Abstract Directional non-reciprocity refers to the phenomenon where the motion in one direction differs from the motion in the opposite direction. This behavior is observed across various systems, such as one-way traffic and materials displaying electronic/optical directional dichroism, characterized by the symmetry of velocity vectors. Magnetic toroidal moments (MTMs), which typically arise from rotational spin arrangements, also possess the symmetry of velocity vectors, making them inherently directionally non-reciprocal. In this paper, we examine magnetic point groups (MPGs) that exhibit MTMs, subsequently leading to off-diagonal linear magnetoelectricity. Our focus is on the induction of MTMs through electric fields, magnetic fields, or shear stress, while enumerating the relevant MPGs. The findings of our study will serve as valuable guidance for future investigations on directional non-reciprocity, MTMs, and off-diagonal linear magnetoelectric effects.

Physics↗
DOE OSTI2021

The advanced tokamak path to a compact net electric fusion pilot plant

Abstract Physics-based simulations project a compact net electric fusion pilot plant with a nuclear testing mission is possible at modest scale based on the advanced tokamak concept, and identify key parameters for its optimization. These utilize a new integrated 1.5D core-edge approach for whole device modeling to predict performance by self-consistently applying transport, pedestal and current drive models to converge fully non-inductive stationary solutions, predicting profiles and energy confinement for a given density. This physics-based approach leads to new insights and understanding of reactor optimization. In particular, the levering role of high plasma density is identified, which raises fusion performance and self-driven ‘bootstrap currents’, to reduce current drive demands and enable high pressure with net electricity at a compact scale. Solutions at 6–7 T, ∼4 m radius and 200 MW net electricity are identified with margins and trade-offs possible between parameters. Current drive comes from neutral beam and ultra-high harmonic (helicon) fast wave, though other advanced approaches are not ruled out. The resulting low recirculating power in a double null configuration leads to a divertor heat flux challenge that is comparable to ITER, though reactor solutions may require more dissipation. Strong H-mode access (x2 margin over L–H transition scalings) and ITER-like heat fluxes are maintained with ∼20%–60% core radiation, though effects on confinement need further analysis. Neutron wall loadings appear tolerable. The approach would benefit from high temperature superconductors, as higher fields would increase performance margins while potential for demountability may facilitate nuclear testing. However, solutions are possible with conventional superconductors. An advanced load sharing and reactive bucking approach in the device centerpost region provides improved mechanical stress handling. The prospect of an affordable test device which could close the loop on net-electric production and conduct essential nuclear materials and breeding research is compelling, motivating research to validate the techniques and models employed here.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Overcoming sparse datasets with multi-task learning as applied to high entropy alloys

Abstract The design of novel High Entropy Alloys for use in high-temperature applications is an area of active interest due to their potential to provide exceptional properties compared to conventional alloys. Since the increased popularity of machine learning, an important cog in the design process has been training surrogate models on alloy properties. However, these Single-Task models are trained on individual mechanical properties and do not take advantage of the relatedness between properties. Multi-Task models can capture the interdependencies between tasks, leading to potentially more accurate predictions for all tasks. In this paper, we investigate if Multi-Task models can show improvement over Single-Task models when used for predicting the mechanical properties of these alloys. To ensure fair evaluation between the models, we apply L 0 regularization and skip connections to the models, which allows them to adjust the number of model parameters and depth for optimal performance. We find that the Multi-Task models can leverage task relationships to perform better than Single-Task models, especially for high amounts of missing data in the tasks. Furthermore, adding simple auxiliary targets can boost Multi-Task performance even further despite not being effective as input descriptors to single-task models themselves. We anticipate that the proposed strategies can achieve more accurate predictions and consequently enable better design capabilities for such data-constrained domains without incurring much additional computational cost.

Debnath, Arindam (ORCID:0000000194274499)↗
DOE OSTI2017

Efficient Band-to-Trap Tunneling Model Including Heterojunction Band Offset

In this paper, we present an efficient band-to-trap tunneling model based on the Schenk approach, in which an analytic density-of-states (DOS) model is developed based on the open boundary scattering method. The new model explicitly includes the effect of heterojunction band offset, in addition to the well-known field effect. Its analytic form enables straightforward implementation into TCAD device simulators. It is applicable to all one-dimensional potentials, which can be approximated to a good degree such that the approximated potentials lead to piecewise analytic wave functions with open boundary conditions. The model allows for simulating both the electric-field-enhanced and band-offset-enhanced carrier recombination due to the band-to-trap tunneling near the heterojunction in a heterojunction bipolar transistor (HBT). Simulation results of an InGaP/GaAs/GaAs NPN HBT show that the proposed model predicts significantly increased base currents, due to the hole-to-trap tunneling enhanced by the emitter-base junction band offset. Finally, the results compare favorably with experimental observation.

42 ENGINEERING↗
DOE OSTI2018

Accelerated Discovery of Large Electrostrains in BaTiO 3 ‐Based Piezoelectrics Using Active Learning

Abstract A key challenge in guiding experiments toward materials with desired properties is to effectively navigate the vast search space comprising the chemistry and structure of allowed compounds. Here, it is shown how the use of machine learning coupled to optimization methods can accelerate the discovery of new Pb‐free BaTiO 3 (BTO‐) based piezoelectrics with large electrostrains. By experimentally comparing several design strategies, it is shown that the approach balancing the trade‐off between exploration (using uncertainties) and exploitation (using only model predictions) gives the optimal criterion leading to the synthesis of the piezoelectric (Ba 0.84 Ca 0.16 )(Ti 0.90 Zr 0.07 Sn 0.03 )O 3 with the largest electrostrain of 0.23% in the BTO family. Using Landau theory and insights from density functional theory, it is uncovered that the observed large electrostrain is due to the presence of Sn, which allows for the ease of switching of tetragonal domains under an electric field.

Yuan, Ruihao↗
DOE OSTI2019

Does River Restoration Increase Fish Abundance and Survival or Concentrate Fish? The Effects of Project Scale, Location, and Fish Life History

Abstract Despite billions of dollars spent on various river restoration techniques, we still find ourselves debating whether habitat restoration increases fish abundance or concentrates fish. Based on the available literature, I discuss three important questions related specifically to the restoration of salmonid habitat: (1) “Does river restoration increase fish abundance or concentrate fish?”; (2) “Does river restoration increase fish survival or increase abundance?”; and (3) “Does the size or amount of river restoration influence fish response?” First, there is scant evidence to support the contention that river restoration leads to the concentration of fish at restoration projects. Second, the literature suggests that river restoration may lead to increased survival, increased abundance, or both. Third, recent studies have found little relationship between restoration project length and physical or biological response. The scientific literature does suggest that fish response to restoration varies greatly depending on the watershed template, location, and characteristics of the habitat restoration, and the life history of and limiting factors for a species. Thus, adequately determining whether changes in fish abundance observed in a restored area are due to increased movement, survival, or the amount of restoration will require detailed monitoring of these factors simultaneously.

Roni, Philip↗
DOE OSTI2018

The Effect of the Madden‐Julian Oscillation on the Mesospheric Migrating Diurnal Tide: A Study Using SD‐WACCM

Abstract The response of the mesospheric migrating diurnal (DW1) tide to the Madden‐Julian oscillation (MJO) is investigated for the first time using a simulation from the Specified‐Dynamic Whole Atmosphere Community Climate Model (SD‐WACCM), which is driven by reanalysis data. Analysis shows that a significant connection exists between the MJO and the mesospheric DW1 tidal amplitude. During MJO phases 2 and 3, the convection anomalies are associated with enhancement in both the solar insolation absorption and latent heat release in the equatorial troposphere; these in turn lead to stronger DW1 forcing. Conversely, the forcing of DW1 by solar and latent heating in the troposphere is weaker during MJO phase 8. The difference of the tidal amplitude during the opposite MJO phases from the boreal winter mean state is ~15–20%. The parameterized gravity wave variations are found to have a significant impact on the DW1 tidal response in some phases of the MJO.

Yang, Chengyun↗
DOE OSTI2022

Metal-organic frameworks as effective sensors and scavengers for toxic environmental pollutants

Abstract Metal-organic frameworks (MOFs) constructed from a rich library of organic struts and metal ions/clusters represent promising candidates for a wide range of applications. The unique structure, porous nature, easy tunability and processability of these materials make them an outstanding class of materials for tackling serious global problems relating to energy and environment. Among them, environmental pollution is one aspect that has increased at an alarming rate in the past decade or so. With rapid urbanization and industrialization, toxic environmental pollutants are constantly released and accumulated leading to serious contamination in water bodies and thereby having adverse effects on human health. Recent studies have shown that many toxic pollutants, as listed by the World Health Organization and the US Environmental Protection Agency, can be selectively detected, captured, sequestered and removed by MOFs from air and aquatic systems. Most of these sensing/capture processes in MOFs are quantifiable and effective for even a trace amount of the targeted chemical species. The functional sites (ligands and metals) play a critical role in such recognition processes and offer an extensive scope of structural tunability for guest (pollutants, toxic entities) recognition. Whereas on the one hand, the underlying mechanisms governing such sensing and capture are important, it is also crucial to identify MOFs that are best suited for commercial applications for the future. In this review article, we provide an overview of the most recent progress in the sensing, capture and removal of various common toxic pollutants, including neutral and ionic, inorganic and organic species, with brief discussions on the mechanism and efficacy of selected MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Theoretical Analysis of Liquid–Ice Interaction in the Unsaturated Environment with Application to the Problem of Homogeneous Mixing

Abstract The process of ice–liquid water interaction in the unsaturated environment is explored both analytically and with the help of a numerical simulation. Ice–liquid water interaction via the condensation–evaporation mechanism is considered in relation to the problem of homogeneous mixing in an unmovable air volume. The process is separated into three stages: the homogenization stage, during which the rapid alignment of thermodynamic and microphysical parameters in the mixing volume takes place; the glaciation stage, during which the liquid droplets evaporate; and the ice stage, which leads to attaining a thermodynamic equilibrium. Depending on the initial temperature, humidity, and mixing ratios of liquid water and of ice water, the third stage may result in two outcomes: existence of ice particles under zero supersaturation with respect to ice or a complete disappearance of ice particles. Three characteristic times are associated with the microphysical stages: the phase relaxation time associated with droplets, the glaciation time determined by the Wegener–Bergeron–Findeisen process, and the phase relaxation time associated with ice. Since the duration of the second and third microphysical stages may be of the same order as the homogenization time or even longer, the homogeneous mixing scenario is more probable in mixed-phase clouds than in liquid clouds. It is shown that mixing of a mixed-phase cloud with a dry environment accelerates cloud glaciation, leading to a decrease in the glaciation time by more than 2 times. The conditions of fast ice particles’ disappearance due to sublimation are analyzed as well.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Improving Photometric Redshift Estimates with Training Sample Augmentation

Abstract Large imaging surveys will rely on photometric redshifts (photo- z 's), which are typically estimated through machine-learning methods. Currently planned spectroscopic surveys will not be deep enough to produce a representative training sample for Legacy Survey of Space and Time (LSST), so we seek methods to improve the photo- z estimates that arise from nonrepresentative training samples. Spectroscopic training samples for photo- z 's are biased toward redder, brighter galaxies, which also tend to be at lower redshift than the typical galaxy observed by LSST, leading to poor photo- z estimates with outlier fractions nearly 4 times larger than for a representative training sample. In this Letter, we apply the concept of training sample augmentation, where we augment simulated nonrepresentative training samples with simulated galaxies possessing otherwise unrepresented features. When we select simulated galaxies with ( g - z ) color, i -band magnitude, and redshift outside the range of the original training sample, we are able to reduce the outlier fraction of the photo- z estimates for simulated LSST data by nearly 50% and the normalized median absolute deviation (NMAD) by 56%. When compared to a fully representative training sample, augmentation can recover nearly 70% of the degradation in the outlier fraction and 80% of the degradation in NMAD. Training sample augmentation is a simple and effective way to improve training samples for photo- z 's without requiring additional spectroscopic samples.

Moskowitz, Irene (ORCID:0000000222068589)↗
NASA NTRS1985

Molecular orbital studies in oxidation: Sulfate formation and metal-metal oxide adhesion

The chemical mechanisms for sulfate formation from sodium chloride and sulfur trioxide, which is a product of jet fuel combustion was determined. Molten sodium sulfate leads to hot corrosion of the protective oxide layers on turbine blades. How yttrium dopants in nidkel-aluminum alloys used in turbine blades reduce the spalling rate of protective alumina films and enhance their adhesion was also determined. Two other fulfate mechanisms were deduced and structure of carbon monoxide on a clean chronium and clean platinum-titanium alloys surfaces was determined. All studies were by use of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. Seven studies were completed. Their titles and abstracts are given.

Anderson, A. B.↗
DOE OSTI2016

Compression of a multiphase mantle assemblage: Effects of undesirable stress and stress annealing on the iron spin state crossover in ferropericlase: Stresses and HS-LS Crossover in (Mg,Fe)O

Using synchrotron-based X-ray diffraction, we explore characteristic signatures for nonhydrostaticstresses and their effect on the spin state crossover of ferrous iron in (Mg, Fe)O ferropericlase (Fp) uponcompression in a two-phase mixture which includes an Al- and Fe-bearing bridgmanite (Bm). Here, we observe aninfluence of nonhydrostatic stresses on the spin state crossover starting pressure and width. The undesirablestresses discussed here include uniaxial deviatoric stress evolving in the diamond anvil cell and effects ofintergrain interaction. And while the former leads to a pressure overestimation, the latter one lowers the pressure ofthe onset for the high-spin to low-spin electronic transition in Fe 2+ in ferropericlase (Mg, Fe)O with respect tohydrostatic conditions.

58 GEOSCIENCES↗
DOE OSTI2021

Ultrathin and Ultrasensitive Direct X‐ray Detector Based on Heterojunction Phototransistors

Abstract Most contemporary X‐ray detectors adopt device structures with non/low‐gain energy conversion, such that a fairly thick X‐ray photoconductor or scintillator is required to generate sufficient X‐ray‐induced charges, and thus numerous merits for thin devices, such as mechanical flexibility and high spatial resolution, have to be compromised. This dilemma is overcome by adopting a new high‐gain device concept of a heterojunction X‐ray phototransistor. In contrast to conventional detectors, X‐ray phototransistors allow both electrical gating and photodoping for effective carrier‐density modulation, leading to high photoconductive gain and low noise. As a result, ultrahigh sensitivities of over 10 5 μC Gy air −1 cm −2 with low detection limit are achieved by just using an ≈50 nm thin photoconductor. The employment of ultrathin photoconductors also endows the detectors with superior flexibility and high imaging resolution. This concept offers great promise in realizing well‐balanced detection performance, mechanical flexibility, integration, and cost for next‐generation X‐ray detectors.

Gao, Yuanhong↗
DOE OSTI2023

Supramolecular Enhancement of Electrochemical Nitrate Reduction Catalyzed by Cobalt Porphyrin Organic Cages for Ammonia Electrosynthesis in Water**

Abstract The electrochemical nitrate (NO 3 − ) reduction reaction (NO 3 RR) to ammonia (NH 3 ) represents a sustainable approach for denitrification to balance global nitrogen cycles and an alternative to traditional thermal Haber‐Bosch processes. Here, we present a supramolecular strategy for promoting NH 3 production in water from NO 3 RR by integrating two‐dimensional (2D) molecular cobalt porphyrin ( CoTPP ) units into a three‐dimensional (3D) porous organic cage architecture. The porphyrin box CoPB‐C8 enhances electrochemical active site exposure, facilitates substrate–catalyst interactions, and improves catalyst stability, leading to turnover numbers and frequencies for NH 3 production exceeding 200,000 and 56 s −1 , respectively. These values represent a 15‐fold increase in NO 3 RR activity and 200‐mV improvement in overpotential for the 3D CoPB‐C8 box structure compared to its 2D CoTPP counterpart. Synthetic tuning of peripheral alkyl substituents highlights the importance of supramolecular porosity and cavity size on electrochemical NO 3 RR activity. These findings establish the incorporation of 2D molecular units into 3D confined space microenvironments as an effective supramolecular design strategy for enhancing electrocatalysis.

An, Lun↗
DOE OSTI2023

Supramolecular Enhancement of Electrochemical Nitrate Reduction Catalyzed by Cobalt Porphyrin Organic Cages for Ammonia Electrosynthesis in Water**

Abstract The electrochemical nitrate (NO 3 − ) reduction reaction (NO 3 RR) to ammonia (NH 3 ) represents a sustainable approach for denitrification to balance global nitrogen cycles and an alternative to traditional thermal Haber‐Bosch processes. Here, we present a supramolecular strategy for promoting NH 3 production in water from NO 3 RR by integrating two‐dimensional (2D) molecular cobalt porphyrin ( CoTPP ) units into a three‐dimensional (3D) porous organic cage architecture. The porphyrin box CoPB‐C8 enhances electrochemical active site exposure, facilitates substrate–catalyst interactions, and improves catalyst stability, leading to turnover numbers and frequencies for NH 3 production exceeding 200,000 and 56 s −1 , respectively. These values represent a 15‐fold increase in NO 3 RR activity and 200‐mV improvement in overpotential for the 3D CoPB‐C8 box structure compared to its 2D CoTPP counterpart. Synthetic tuning of peripheral alkyl substituents highlights the importance of supramolecular porosity and cavity size on electrochemical NO 3 RR activity. These findings establish the incorporation of 2D molecular units into 3D confined space microenvironments as an effective supramolecular design strategy for enhancing electrocatalysis.

An, Lun↗
DOE OSTI2017

Mitigating thermal runaway of lithium‐ion battery by using thermally sensitive polymer blend as cathode binder

ABSTRACT Thermally sensitive binder (TSB) is developed as an internal safety mechanism of lithium‐ion battery (LIB). The TSB is a polymer blend of poly(vinylidene fluoride) (PVDF) and poly(vinylidene fluoride‐ co ‐hexafluoropropylene) (PVDF‐HFP). Compared with regular PVDF binder, the softening and swelling of TSB are more pronounced when temperature is above 110 °C. With the TSB, the cycling performance of LIB cell is not affected; upon nail penetration, the heat generation rate is significantly reduced. The crystallinity of TSB is an important factor. This technology may lead to the development of thermal‐runaway‐mitigating LIB cells. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018 , 135 , 45737.

Le, Anh V.↗