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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Stimulated Emission from Below the Bandgap in Giant Quantum Shells

Colloidal semiconductor nanocrystals (NCs) have emerged as promising candidates for developing solution-processable optical gain media, with potential applications in integrated photonic circuits and lasers. However, the deployment of NCs in these technologies has been hindered by nonradiative Auger recombination of multiexciton states, which shortens the optical gain lifetime and reduces its spectral range. Here, we demonstrate that these limitations can be overcome by using giant colloidal quantum shells (g-QSs), comprising a quantum-confined CdSe shell grown over a large (~14 nm) CdS bulk core. Such bulk-nanoscale architecture minimizes exciton–exciton interactions, leading to suppressed Auger recombination and one of the broadest gain bandwidths reported for colloidal nanomaterials, spanning energies both above and, remarkably, below the bandgap. Ultrafast transient absorption and photoluminescence measurements demonstrate that the high-energy portion of optical gain arises from states containing more than 15 excitons per particle while the unusual sub-bandgap gain behaviour results from an Auger-assisted radiative recombination, a mechanism that has traditionally been viewed as a loss pathway. Altogether, these results reveal a unique gain regime associated with bulk-nanocrystal hybrid systems, which offers a promising path toward solution-processable light sources.

Absorption↗
DOE OSTI2022

MOF-enabled confinement and related effects for chemical catalyst presentation and utilization

A defining characteristic of nearly all catalytically functional MOFs is uniform, molecular-scale porosity. MOF pores, linkers and nodes that define them, help regulate reactant and product transport, catalyst siting, catalyst accessibility, catalyst stability, catalyst activity, co-catalyst proximity, composition of the chemical environment at and beyond the catalytic active site, chemical intermediate and transition-state conformations, thermodynamic affinity of molecular guests for MOF interior sites, framework charge and density of charge-compensating ions, pore hydrophobicity/hydrophilicity, pore and channel rigidity vs. flexibility, and other features and properties. Collectively and individually, these properties help define overall catalyst functional behaviour. Here, this review focuses on how porous, catalyst-containing MOFs capitalize on molecular-scale confinement, containment, isolation, environment modulation, energy delivery, and mobility to accomplish desired chemical transformations with potentially superior selectivity or other efficacy, especially in comparison to catalysts in homogeneous solution environments.

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

Testing gravitational physics by combining DESI DR1 and weak lensing datasets using the E_G estimator

The action of gravitational physics across space-time creates observable signatures in the behaviour of light and matter. We perform combined-probe studies using data from the Baryon Oscillation Spectroscopic Survey (BOSS) and Dark Energy Spectroscopic Instrument survey Data Release 1 (DESI-DR1), in combination with three existing weak lensing surveys, the Kilo-Degree Survey (KiDS), the Dark Energy Survey (DES), and the Hyper Suprime-Cam Survey (HSC), to test and constrain General Relativity (GR) in the context of the standard model of cosmology (LCDM). We focus on measuring the gravitational estimator statistic, E_G, which describes the relative amplitudes of weak gravitational lensing and galaxy velocities induced by a common set of overdensities. By comparing our amplitude measurements with their predicted scale- and redshift-dependence within the GR+LCDM model, we demonstrate that our results are consistent with the predictions of the Planck cosmology. The redshift span of the DESI dataset allows us to perform these E_G measurements at the highest redshifts achieved to date, z ~ 1.

cosmology↗
DOE OSTI2022

Multiphysics FISPACT-II and TENDL-2019 simulation: neutron-induced damage metrics

Nuclear interactions can be the source of atomic displacement, irradiation-induced defects and transmutation in structural materials. Such quantities are derived from, or can be correlated to, nuclear kinematic simulations of primary atomic energy distributions spectra and the quantification of the numbers of secondary defects produced per primary as a function of the available recoils, residual and emitted, energies. Recoil kinematics of neutral, residual, gas, proton, alpha particle emissions are now more rigorously treated based on recent, complete and enhanced nuclear data parsed in state-of-the-art processing tools. Defect production metrics are the starting point in the complex problem of correlating and simulating the behaviour of materials under irradiation, as experimental information is rare or scattered. Detailed, segregated primary knock-on-atom metrics are now becoming available as the starting point of further simulation processes of isolated and clustered defects in material lattices. This allows more materials, lattices, neutron incident energy ranges, and irradiation conditions to be explored with sufficient data to adequately cover both standard and novel applications and materials: the broader reactor applications landscape. The damage metrics of of materials are systematically explored under typical but different reactor's type environment. The inventory code FISPACT-II combined with the enhanced nuclear data forms of the TENDL-2019 libraries allow one to not only calculate dpa from mostly scattering events but to also properly predict gas production, nuclear heating and transmutation under the same conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Modeling Distributed Computing Infrastructures for HEP Applications

Predicting the performance of various infrastructure design options in complex federated infrastructures with computing sites distributed over a wide area network that support a plethora of users and workflows, such as the Worldwide LHC Computing Grid (WLCG), is not trivial. Due to the complexity and size of these infrastructures, it is not feasible to deploy experimental test-beds at large scales merely for the purpose of comparing and evaluating alternate designs. An alternative is to study the behaviours of these systems using simulation. This approach has been used successfully in the past to identify efficient and practical infrastructure designs for High Energy Physics (HEP). A prominent example is the Monarc simulation framework, which was used to study the initial structure of the WLCG. New simulation capabilities are needed to simulate large-scale heterogeneous computing systems with complex networks, data access and caching patterns. A modern tool to simulate HEP workloads that execute on distributed computing infrastructures based on the SimGrid and WRENCH simulation frameworks is outlined. Studies of its accuracy and scalability are presented using HEP as a case-study. Hypothetical adjustments to prevailing computing architectures in HEP are studied providing insights into the dynamics of a part of the WLCG and candidates for improvements.

Horzela, Maximilian↗
NASA NTRS1999

Hard X-Ray Detection of the High Redshift Quasar 4C 71.07

BATSE/OSSE observations of the high redshift quasar 4C 71.07 indicate that this is the brightest and furthest AGN so far detected 20 keV. BATSE Earth occultation data have been used to search for emission from 4C 71.07 from nearly 3 years of observation. The mean source flux over the- whole period in the BATSE energy range 20-100 keV is (13.2 +/- 1.06) x 10(exp -11) erg/square cm/s corresponding to a luminosity of 2 x 10(exp 48 erg/s. The BATSE light curve over the 3 years of observations shows several flare-like events, one of which (in January 1996) is associated with an optical flare (R=16.1) but with a delay of 55 days. The OSSE/BATSE spectral analysis indicates that the source is characterized by a flat power spectrum (Gamma is approximately 1.1- 1.3) when in a low state: this spectral form is consistent within errors with the ASCA and ROSAT spectra. This means that the power law observed from 0.1 to 10 keV extends up to at least 1 MeV but steepens soon after to meet EGRET high energy data. BATSE data taken around the January 1996 flare suggests that the spectrum could be steeper when the source is in a bright state. The upsilon-F-upsilon representation of the source is typical of a low frequency peaked/ gamma- ray dominated blazar, with the synchrotron peak in the mm-FIR band and the Compton peak in the MeV band. The BATSE and OSSE spectral data seem to favour a model in which the high energy - flux is due to the sum of the synchrotron self-Compton and the external Compton contributions: this is also supported by the- variability behaviour of the source.

Malizia, A.↗
NASA NTRS1989

A numerical model for the thermo-elasto-plastic behaviour of a material

This paper presents a numerical model for the thermo-elasto-plastic behavior of an isotropic material. The model is based on the assumption that the yielding of the material obeys von Mises distortion energy theory and the material exhibits isotropic strain hardening. This unique model can be used both for isothermal and non-isothermal cases. The original formulation for the non-isothermal three-dimensional case has been specialized for plane stress conditions and the equations for the computation of warping and thickness change are provided. The finite element implementation of this model is also outlined.

Ray, Sujit K.↗
DOE OSTI2024

Controlled large-area lithium deposition to reduce swelling of high-energy lithium metal pouch cells in liquid electrolytes

Lithium (Li) metal battery technology, renowned for its high energy density, faces practical challenges, particularly concerning large volume change and cell swelling. Despite the profound impact of external pressure on cell performance, there is a notable gap in research regarding the interplay between external pressure and the electroplating behaviours of Li+ in large-format pouch cells. Here we delve into the impact of externally applied pressure on electroplating and stripping of Li in 350 Wh kg –1 pouch cells. Employing a hybrid design, we monitor and quantify self-generated pressures, correlating them with observed charge–discharge processes. A two-stage cycling process is proposed, revealing controlled pouch cell swelling of less than 10%, comparable to state-of-the-art Li-ion batteries. Finally, the pressure distribution across the cell surface unveils a complex Li+ detour behaviour during electroplating, highlighting the need for innovative strategies to address uneven Li plating and enhance Li metal battery technology.

25 ENERGY STORAGE↗
DOE OSTI2021

Emergence of spin singlets with inhomogeneous gaps in the kagome lattice Heisenberg antiferromagnets Zn-barlowite and herbertsmithite

The kagome Heisenberg antiferromagnet formed by frustrated spins arranged in a lattice of corner-sharing triangles is a prime candidate for hosting a quantum spin liquid (QSL) ground state consisting of entangled spin singlets. However, the existence of various competing states makes a convincing theoretical prediction of the QSL ground state difficult, calling for experimental clues from model materials. The kagome lattice materials Zn-barlowite (ZnCu 3 (OD) 6 FBr) and herbertsmithite (ZnCu 3 (OD) 6 Cl 2 ) do not exhibit long-range order and are considered the best realizations of the kagome Heisenberg antiferromagnet known so far. In this study, we use 63 Cu nuclear quadrupole resonance combined with the inverse Laplace transform to locally probe the inhomogeneity of delicate quantum ground states affected by disorder. We present direct evidence for the gradual emergence of spin singlets with spatially varying excitation gaps, but even at temperatures far below the super-exchange energy scale their fraction is limited to ~60% of the total spins. Theoretical models need to incorporate the role of disorder to account for the observed inhomogeneously gapped behaviour.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Twisting the Hubbard model into the momentum-mixing Hatsugai–Kohmoto model

The Hubbard model is a standard theoretical tool for studying materials with strong electron–electron interactions, such as cuprate superconductors. Unfortunately, interaction-driven phenomena, such as a transition into the strongly correlated Mott insulator phase, are difficult to treat with established theoretical techniques. However, the exactly solvable Hatsugai–Kohmoto model displays similar Mott physics. In this work we show how the Hatsugai–Kohmoto model can be deformed continuously into the Hubbard model. The trick is to systematically reintroduce all the momentum mixing that the original Hatsugai–Kohmoto model omits. This can be accomplished by grouping n momenta into a cell and hybridizing them, resulting in the momentum-mixing Hatsugai–Kohmoto model. We recover the Bethe ansatz ground-state energy of the one-dimensional Hubbard model to within 1% from only ten mixed momenta. Overall, the convergence scales as 1/n2 as opposed to the inverse linear behaviour of standard finite-cluster techniques. Our results for a square lattice reproduce all the known features from state-of-the-art simulations also with only a few mixed momenta. Consequently, we believe that the momentum-mixing Hatsugai–Kohmoto model offers an alternative tool for strongly correlated quantum matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Data-driven multi-element substitution of TiFe alloys for tunable thermodynamics and enhanced activation behaviour for hydrogen storage

Due to their high volumetric hydrogen storage capacity under moderate storage conditions, TiFe alloys have been widely investigated as candidates for practical solid-state hydrogen storage. Partially substituting Ti or Fe sites can improve the key characteristics of TiFe alloys, such as the first hydrogen absorption step (activation) and the equilibrium hydrogen pressure (thermodynamic properties). However, the selection of substitution elements has heavily relied on intuition and trial-and-error. Also, conventional substitution strategies have mainly focused on single-element substitution within the TiFe alloy, limiting the design space and tunability for target applications. Here, to address this limitation, we report a multi-element substitution strategy motivated by an efficient, data-driven machine learning (ML) approach combined with corroborating density functional theory (DFT) calculations. Our models successfully predict experimentally measured hydride stability in five selected alloys using only compositional descriptors. Most importantly, the multi-element substitution leads to enhanced activation properties compared to pure TiFe, achieving near room-temperature activation behaviour. This work provides a method for on-demand tuning of hydrogen storage and activation properties, which may have broad implications for data-driven discovery of energy storage materials.

Cho, YongJun [Korea Advanced Institute Science and↗
NASA NTRS2017

Luminosity-dependent Changes of the Cyclotron Line Energy and Spectral Hardness in Cepheus X-4

Context. X-ray spectra of accreting pulsars are generally observed to vary with their X-ray luminosity. In particular, the hardness of the X-ray continuum is found to depend on luminosity. In a few sources, the correlation between the energy of the cyclotron resonance scattering feature (CRSF) and the luminosity is clear. Different types (signs) of the correlation are believed to reflect different accretion modes. Aims. We analyse two NuSTAR observations of the transient accreting pulsar Cep X-4 during its 2014 outburst. Our analysis is focused on a detailed investigation of the dependence of the CRSF energy and of the spectral hardness on X-ray luminosity, especially on short timescales. Methods. To investigate the spectral changes as a function of luminosity within each of the two observations, we used the intrinsic variability of the source on the timescale of individual pulse cycles (tens of seconds), the so-called pulse-to-pulse variability. Results. We find that the NuSTAR spectrum of Cep X-4 contains two CRSFs: the fundamental line at ~30 keV and its harmonic at ~55 keV. We find for the first time that the energy of the fundamental CRSF increases and the continuum becomes harder with increasing X-ray luminosity not only between the two observations, that is, on the long timescale, but also within an individual observation, on the timescale of a few tens of seconds. We investigate these dependencies in detail including their non-linearity. We discuss a possible physical interpretation of the observed behaviour in the frame of a simple one-dimensional model of the polar emitting region with a collisionless shock formed in the infalling plasma near the neutron star surface. With this model, we are able to reproduce the observed variations of the continuum hardness ratio and of the CRSF energy with luminosity.

Vybornov, V.↗
DOE OSTI2023

The role of ionic blockades in controlling the efficiency of energy recovery in forward bias bipolar membranes

Limited understanding exists about the operation of bipolar membranes (BPMs) in forward bias to convert protonic gradients into electrical work, despite their emerging role in many electrochemical devices. In these device contexts, the BPM is typically exposed to complex electrolyte mixtures, but their impact on polarization remains poorly understood. Here, for this work, we develop a mechanistic model explaining the forward bias polarization behaviour of BPMs in mixed electrolytes with different acidities/basicities. This model invokes that weak acids/bases accumulate in the BPM and impose an ionic blockade that inhibits the recombination of stronger acids/bases, resulting in a substantial neutralization overpotential. We demonstrate the utility of our model for fuel cells and redox flow batteries and introduce two materials design strategies for mitigating this inhibition. Lastly, we apply our findings to enhance the energy efficiency of carbonate management in CO 2 electrolysers. This work highlights how non-equilibrium local environments at membrane–membrane interfaces can define the efficiency of protonic-to-electrical energy conversion.

25 ENERGY STORAGE↗
DOE OSTI2021

Evidence for equilibrium exciton condensation in monolayer WTe 2

We present evidence that the two-dimensional bulk of monolayer WTe2 contains electrons and holes bound by Coulomb attraction—excitons—that spontaneously form in thermal equilibrium. On cooling from room temperature to 100 K, the conductivity develops a V-shaped dependence on electrostatic doping, while the chemical potential develops a step at the neutral point. These features are much sharper than is possible in an independent-electron picture, but they can be accounted for if electrons and holes interact strongly and are paired in equilibrium. Our calculations from first principles show that the exciton binding energy is larger than 100 meV and the radius as small as 4 nm, explaining their formation at high temperature and doping levels. Below 100 K, more strongly insulating behaviour is seen, suggesting that a charge-ordered state forms. The observed absence of charge density waves in this state is surprising within an excitonic insulator picture, but we show that it can be explained by the symmetries of the exciton wavefunction. Therefore, in addition to being a topological insulator, monolayer WTe2 exhibits strong correlations over a wide temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Viscoelastic analysis of mussel threads reveals energy dissipative mechanisms

Mussels use byssal threads to secure themselves to rocks and as shock absorbers during cyclic loading from wave motion. Byssal threads combine high strength and toughness with extensibility of nearly 200%. Researchers attribute tensile properties of byssal threads to their elaborate multi-domain collagenous protein cores. Because the elastic properties have been previously scrutinized, we instead examined byssal thread viscoelastic behaviour, which is crucial for withstanding cyclic loading. By targeting protein domains in the collagenous core via chemical treatments, stress relaxation experiments provided insights on domain contributions and were coupled with in situ small-angle X-ray scattering to investigate relaxation-specific molecular reorganizations. Results show that when silk-like domains in the core were disrupted, the stress relaxation of the threads decreased by nearly 50% and lateral molecular spacing also decreased, suggesting that these domains are essential for energy dissipation and assume a compressed molecular rearrangement when disrupted. A generalized Maxwell model was developed to describe the stress relaxation response. The model predicts that maximal damping (energy dissipation) occurs at around 0.1 Hz which closely resembles the wave frequency along the California coast and implies that these materials may be well adapted to the cyclic loading of the ambient conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the origin of multihole oxygen evolution in haematite photoanodes

The oxygen evolution reaction (OER) plays a crucial role in (photo)electrochemical devices that use renewable energy to produce synthetic fuels. Recent measurements on semiconducting oxides have found a power law dependence of the OER rate on surface hole density, suggesting a multihole mechanism. In this study, using transient photocurrent measurements, density functional theory simulations and microkinetic modelling, we have uncovered the origin of this behaviour in haematite. We show here that the OER rate has a third-order dependence on the surface hole density. We propose a mechanism wherein the reaction proceeds by accumulating oxidizing equivalents through a sequence of one-electron oxidations of surface hydroxy groups. The key O–O bond formation step occurs by the dissociative chemisorption of a hydroxide ion involving three oxyl sites. At variance with the case of metallic oxides, the activation energy of this step is weakly dependent on the surface hole coverage, leading to the observed power law.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Planetary and Gravity Waves in the Mesosphere and Lower Thermosphere

Rocket and ground based studies of the mesosphere and lower thermosphere show that waves play an important role in the dynamics of their region. The waves manifest themselves in wind, temperature, density, pressure, ionization and airglow fluctuations in the 80-120 km height range. Rockets have enabled the density and temperature structure to be measured with excellent height resolution, while long term studies of wind motions using MST, partial reflection and meteor radars and, more recently, lidar investigations of temperature and density, have enabled the temporal behaviour of the waves to be better understood. A composite of power spectra is shown of wind motions measured near the mesopause at widely separated locations and illustrates how wave energy is distributed as a function of frequency. The spectra show three distinct parts; (1) a long period section corresponding to periods longer than 24 h; (2) a section between 12 and 24 h priod where the spectra are dominated by narrow; peaks associated with the semidiurnal and diurnal tides and (3) a section at periods less than 12 h where the spectral density decreases montonically (except for the 8 h tidal peak). The long period section is associated with transient planetary scale waves while the short period motions are caused by gravity waves.

Vincent, R. A.↗
NASA NTRS2016

Anomalous Temporal Behaviour of Broadband Ly Alpha Observations During Solar Flares from SDO/EVE

Although it is the most prominent emission line in the solar spectrum, there has been a notable lack of studies devoted to variations in Lyman-alpha (Ly-alpha) emission during solar flares in recent years. However, the few examples that do exist have shown Ly-alpha emission to be a substantial radiator of the total energy budget of solar flares (of the order of 10 percent). It is also a known driver of fluctuations in the Earth's ionosphere. The EUV (Extreme Ultra-Violet) Variability Experiment (EVE) on board the Solar Dynamics Observatory (SDO) now provides broadband, photometric Ly-alpha data at 10-second cadence with its Multiple EUV Grating Spectrograph-Photometer (MEGS-P) component, and has observed scores of solar flares in the 5 years since it was launched. However, the MEGS-P time profiles appear to display a rise time of tens of minutes around the time of the flare onset. This is in stark contrast to the rapid, impulsive increase observed in other intrinsically chromospheric features (H-alpha, Ly-beta, LyC, C III, etc.). Furthermore, the emission detected by MEGS-P peaks around the time of the peak of thermal soft X-ray emission and not during the impulsive phase when energy deposition in the chromosphere (often assumed to be in the form of non-thermal electrons) is greatest. The time derivative of Ly-alpha lightcurves also appears to resemble that of the time derivative of soft X-rays, reminiscent of the Neupert effect. Given that spectrally-resolved Ly-alpha observations during flares from SORCE / SOLSTICE (Solar Radiation and Climate Experiment / Solar Stellar Irradiance Comparison Experiment) peak during the impulsive phase as expected, this suggests that the atypical behaviour of MEGS-P data is a manifestation of the broadband nature of the observations. This could imply that other lines andor continuum emission that becomes enhanced during flares could be contributing to the passband. Users are hereby urged to exercise caution when interpreting broadband Ly-alpha observations of solar flares. Comparisons have also been made with other broadband Ly-alpha photometers such as PROBA2 (Project for On-Board Autonomy-2) / LYRA (Lyman Alpha Radiometer) and GOES (Geostationary Operational Environmental Satellite) / EUVE (Extreme Ultraviolet Explorer).

Milligan, Ryan O.↗