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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 73 records · Page 4

Why Perovskite Thermal Stress is Unaffected by Thin Contact Layers

Metal halide perovskite photovoltaics have emerged as a high efficiency, low-cost alternative that can potentially rival or enhance conventional silicon technology. Despite exceptional initial power conversion efficiencies, achieving compliance with international standards and widespread adoption requires further enhancements to their operational stability. Notably, addressing mechanical strain and stress in brittle perovskites has emerged as a pivotal approach to mitigate chemical degradation and improve reliability during thermal cycling. Here, in this study, a popularized strain engineering strategy is investigated in which a high coefficient of thermal expansion (CTE) hole transport layer (i.e., PDCBT) is cast onto inorganic perovskite (CsPbI 2 Br) at 100 °C. Contrary to previously published results, the X-ray diffraction (XRD):Sin 2 ψ and substrate curvature measurement techniques show that the hole transport layer has no discernible impact on perovskite strain. The accuracy of the XRD:Sin 2 ψ method for measuring strain is highlighted in contrast to an analysis based on shifts of single XRD peaks which can be influenced by multiple artifacts. The findings in this study are in accordance with mechanics theory: thin layers are unable to induce significant strain changes in perovskite thin films as the force they apply is negligible compared to that applied by a thick and stiff substrate.

14 SOLAR ENERGY↗

Radiative transfer theory for active remote sensing of a homogeneous layer containing spherical scatterers

The radiative transfer theory with a Rayleigh scattering model is used to study the effect of volume scattering for active microwave remote sensing of low-loss and scattering dominant areas by obtaining backscattering cross sections through iterative and numerical approaches. The iterative approach gives closed form solutions which are valid when the effect of scattering is small. The depolarization of the backscattered power is shown to be a second-order effect. For the general cases, a numerical approach is used to solve the radiative transfer equations. The theoretical results are compared and illustrated for the various cases.

Shin, R. T.↗

Defect Complexes in CrSBr Revealed Through Electron Microscopy and Deep Learning

Atomic defects underpin the properties of van der Waals materials, and their understanding is essential for advancing quantum and energy technologies. Scanning transmission electron microscopy is a powerful tool for defect identification in atomically thin materials, and extending it to multilayer and beam-sensitive materials would accelerate their exploration. Here, we establish a comprehensive defect library in a bilayer of the magnetic quasi-1D semiconductor CrSBr by combining atomic-resolution imaging, deep learning, and calculations. We apply a custom-developed machine learning work flow to detect, classify, and average point vacancy defects. This classification enables us to uncover several distinct Cr interstitial defect complexes, combined Cr and Br vacancy defect complexes, and lines of vacancy defects that extend over many unit cells. We show that their occurrence is in agreement with our computed structures and binding energy densities, reflecting the intriguing layer interlocked crystal structure of CrSBr. Our ab initio calculations show that the interstitial defect complexes give rise to highly localized electronic states. These states are of particular interest due to the reduced electronic dimensionality and magnetic properties of CrSBr and are, furthermore, predicted to be optically active. Our results broaden the scope of defect studies in challenging materials and reveal new defect types in bilayer CrSBr that can be extrapolated to the bulk and to over 20 materials belonging to the same FeOCl structural family.

deep learning↗

Moiré pattern of interference dislocations in condensate of indirect excitons

Interference patterns provide direct measurement of coherent propagation of matter waves in quantum systems. Superfluidity in Bose–Einstein condensates of excitons can enable long-range ballistic exciton propagation and can lead to emerging long-scale interference patterns. Indirect excitons (IXs) are formed by electrons and holes in separated layers. The theory predicts that the reduced IX recombination enables IX superfluid propagation over macroscopic distances. Here, we present dislocation-like phase singularities in interference patterns produced by condensate of IXs. We analyze how exciton vortices and skyrmions should appear in the interference experiments and show that the observed interference dislocations are not associated with these phase defects. We show that the observed interference dislocations originate from the moiré effect in combined interference patterns of propagating condensate matter waves. The interference dislocations are formed by the IX matter waves ballistically propagating over macroscopic distances. The long-range ballistic IX propagation is the evidence for IX condensate superfluidity.

36 MATERIALS SCIENCE↗

Spin-phonon interaction and short-range order in Mn 3 Si 2 Te 6

The vibrational properties of ferrimagnetic Mn 3 Si 2 Te 6 single crystals are investigated using Raman spectroscopy and density functional theory calculations. Eighteen Raman-active modes are identified, 14 of which are assigned according to the trigonal symmetry. Four additional peaks, obeying the A 1g selection rules, are attributed to the overtones. The unconventional temperature evolution of the A$^{5}_{1g}$ mode self-energy suggests a competition between different short-range magnetic correlations that significantly impact the spin-phonon interaction in Mn 3 Si 2 Te 6 . This research provides comprehensive insight into the lattice properties, studies their temperature dependence, and shows arguments for the existence of competing short-range magnetic phases in Mn 3 Si 2 Te 6 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Enhancing Lattice Kinetic Schemes for Fluid Dynamics with Lattice-Equivariant Neural Networks

A new class of equivariant neural networks is presented, hereby dubbed lattice-equivariant neural networks (LENNs), designed to satisfy local symmetries of a lattice structure. The approach develops within a recently introduced framework aimed at learning neural network-based surrogate models’ lattice Boltzmann collision operators. Whenever neural networks are employed to model physical systems, respecting symmetries and equivariance properties has been shown to be key for accuracy, numerical stability, and performance. Here, hinging on ideas from group representation theory, trainable layers are defined whose algebraic structure is equivariant with respect to the symmetries of the lattice cell. In this work, the presented method naturally allows for efficient implementations, in terms of both memory usage and computational costs, supporting scalable training/testing for lattices in two spatial dimensions and higher (in which the size of symmetry group grows). The approach is validated and tested considering 2D and 3D flowing dynamics, both in laminar and turbulent regimes. It is compared with group-averaged-based symmetric networks and with plain, nonsymmetric, networks, showing how the presented approach unlocks the (a posteriori) accuracy and training stability of the former models and the train/inference speed of the latter networks. (LENNs are about one order of magnitude faster than group-averaged networks in 3D.) The work in this paper opens toward practical use of machine learning-augmented lattice Boltzmann CFD in real-world simulations.

97 MATHEMATICS AND COMPUTING↗

Photospheric soft X-ray emission from hot DA white dwarfs

The Einstein Observatory's imaging proportional counter has detected 150-eV soft X-ray radiation from the four hot DA white dwarfs EG 187, Gr 288 and 289, and LB 1663. The observed pulse height spectra suggest that the emission is generated by hot photospheres whose T(eff) lie in the 30,000-60,000 K range. The IUE spacecraft UV spectra and H-beta line profiles for the four stars have been fitted, along with the X-ray fluxes, with a grid of hot, high gravity, homogeneous model atmospheres of mixed H-He composition. In all cases, the data require the presence of some X-ray opacity in the photosphere. Attention is given to the implications of this result in the context of white dwarf surface layer diffusion theories. Also noted are the limits imposed on the hot white dwarf population by the Einstein Medium Sensitivity Survey.

Wesemael, F.↗

On self-similarity of crack layer

The crack layer (CL) theory of Chudnovsky (1986), based on principles of thermodynamics of irreversible processes, employs a crucial hypothesis of self-similarity. The self-similarity hypothesis states that the value of the damage density at a point x of the active zone at a time t coincides with that at the corresponding point in the initial (t = 0) configuration of the active zone, the correspondence being given by a time-dependent affine transformation of the space variables. In this paper, the implications of the self-similarity hypothesis for qusi-static CL propagation is investigated using polystyrene as a model material and examining the evolution of damage distribution along the trailing edge which is approximated by a straight segment perpendicular to the crack path. The results support the self-similarity hypothesis adopted by the CL theory.

Botsis, J.↗

Modified radiative transfer theory for a two-layer anisotropic random medium

The modified radiative transfer (MRT) equations which describe propagation and scattering of the electromagnetic field intensity in a layered anisotropic random medium are derived from the Bethe-Salpeter equation with the ladder approximation and the Dyson equation with the nonlinear approximation. The extinction matrices and scattering phase matrices for both mean and incoherent field intensities are obtained. Backscattering enhancement is observed due to the spatial coherent effect between upward and downward propagating waves. It also occurs for the half-space case, because of coupling between ordinary and extraordinary waves. The depolarization effect is predicted in the first-order renormalization approximation to the MRT equation.

Lee, J. K.↗

Version 2 Goddard Satellite-Based Surface Turbulent Fluxes (GSSTF2)

Information on the turbulent fluxes of momentum, moisture, and heat at the air-sea interface is essential in improving model simulations of climate variations and in climate studies. We have derived a 13.5-year (July 1987-December 2000) dataset of daily surface turbulent fluxes over global oceans from the Special Sensor Mcrowave/Imager (SSM/I) radiance measurements. This dataset, version 2 Goddard Satellite-based Surface Turbulent Fluxes (GSSTF2), has a spatial resolution of 1 degree x 1 degree latitude-longitude and a temporal resolution of 1 day. Turbulent fluxes are derived from the SSM/I surface winds and surface air humidity, as well as the 2-m air and sea surface temperatures (SST) of the NCEP/NCAR reanalysis, using a bulk aerodynamic algorithm based on the surface layer similarity theory.

Chou, Shu-Hsien↗

Intercomparison of Latent Heat Fluxes Over Global Oceans

Turbulent fluxes of momentum, moisture, and heat at the air-sea interface are essential for climate studies. Version 2 Goddard Satellite-based Surface Turbulent Fluxes (GSSTF2) has been derived from the Special Sensor Microwave/Imager (SSM/I) radiance measurements. This dataset, covering the period July 1987-December 2000 over global oceans, has a spatial resolution of 1 deg x 1 deg lat-long and a temporal resolution of 1 day. Turbulent fluxes are derived from the SSM/I surface winds and surface air humidity, as well as the 2-m air and sea surface temperatures (SST) of the NCEP/NCAR reanalysis, using a bulk aerodynamic algorithm based on the surface layer similarity theory. The GSSTF2 bulk flux model, and retrieved daily wind stress, latent heat flux, wind speed, and surface air humidity validate well with ship observations of ten field experiments over the tropical and midlatitude oceans during 1991-99. The global distributions of 1988-2000 annual- and seasonal-mean turbulent fluxes show reasonable patterns related to the atmospheric general circulation and seasonal variations. Latent heat fluxes and related input parameters over global oceans during 1992-93 have been compared among GSSTF1 (version 1), GSSTF2, HOAPS (Hamburg Ocean Atmosphere Parameters and Fluxes from Satellite Data), NCEP/NCAR reanalysis, and one based on COADS (Comprehensive Ocean-Atmosphere Data Set). Our analyses suggest that the GSSTF2 latent heat flux, surface air humidity, surface wind, and SST are quite realistic compared to the other four flux datasets examined. However, significant differences are found among these five flux datasets. The GSSTF2, available at http://daac.gsfc.nasa.gov/CAMPAIGN_DOCS/hydrology/hd_gsstf2.O.html, is useful for climate studies.

Chou, Shu-Hsien↗

Version 2 Goddard Satellite-Based Surface Turbulent Fluxes (GSSTF2)

The global air-sea fluxes of momentum, latent and sensible heat, radiation, and freshwater (precipitation-evaporation) are required for driving Ocean models and validating coupled ocean- atmosphere global models. Wind stress is the major forcing for driving the oceanic circulation, while evaporation is a key component of hydrological cycle and surface heat budget. We have produced a 13.5-year (July 1987-December 2000) dataset containing daily, monthly, and climatological surface fluxes of momentum, latent and sensible heat over the global Oceans from the Special Sensor Microwave/Imager (SSM/I) radiance easurements. This dataset is called version 2 Goddard Satellite-based Surface Turbulent Fluxes (GSSTF-2). The GSSW-2 has a spatial resolution of 1.0deg x 1.0deg lat-long. In addition, evaporation has been combined with the satellite-retrieved precipitation to produce monthly freshwater fluxes over the global Ocean for the same period. Daily turbulent fluxes are derived from the S S M surface winds and surface air humidity, and 2-m air and sea surface temperatures (SST) of the NCEP/NCAR reanalysis, using an improved stability-dependent bulk flux algorithm based on the surface layer similarity theory. Hourly fluxes computed from the GSSTF-2 bulk flux algorithm using the observed hourly input variables validate well against those of ten experiments observed by the research ships over the tropical and midlatitude oceans. In addition, daily wind stresses, latent heat fluxes, wind speeds, surface air humidity and SSTs of the GSSTF-2 compare reasonably well with those of the collocated in situ measurements of the ten experiments. The global distributions of 1988-2000 annual- and seasonal-mean turbulent fluxes show reasonable patterns related to the atmospheric general circulation and its seasonal variations. The comparison of zonally-averaged wind stress and latent heat fluxes of the GSSTF-2 with those of other satellite products as well as the NCEPNCAR and ECMWF reanalyses for the annual mean and seasonal variations during 1992-93 will be discussed. .

Chou, Shu-Hsien↗

A Burning Rate Emulator (BRE) for Study in Microgravity

A gas-fueled burner, the Burning Rate Emulator (BRE), is used to emulate condensed-phase fuel flames. The design has been validated to easily measure the burning behavior of condensed-phase fuels by igniting a controlled stream of gas fuel and diluent. Four properties, including the heat of combustion, the heat of gasification, the surface temperature, and the laminar smoke point, are assumed to be sufficient to define the steady burning rate of a condensed-phase fuel. The heat of gasification of the fuel is determined by measuring the heat flux and the fuel flow rate. Microgravity BRE tests in the NASA 5.2 s drop facility have examined the burning of pure methane and ethylene (pure and 50 in N2 balance). Fuel flow rates, chamber oxygen concentration and initial pressure have been varied. Two burner sizes, 25 and 50 mm respectively, are chosen to examine the nature of initial microgravity burning. The tests reveal bubble-like flames that increase within the 5.2s drop but the heat flux received from the flame appears to asymptotically approach steady state. Portions of the methane flames appear to locally detach and extinguish at center, while its shape remains fixed, but growing. The effective heat of gasification is computed from the final measured net heat flux and the fuel flow rate under the assumption of an achieved steady burning. Heat flux (or mass flux) and flame position are compared with stagnant layer burning theory. The analysis offers the prospect of more complete findings from future longer duration ISS experiments.

diffusion flames↗

Theory of Cation Solvation in the Helmholtz Layer of Li-Ion Battery Electrolytes

The solvation environments of Li + in conventional nonaqueous battery electrolytes, such as LiPF 6 in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize transport properties and solid electrolyte interphase (SEI) formation. Solvation environments in the compact electrical double layer (EDL) next to the electrode, also known as the Helmholtz layer, determine (partially) what species can react to form the SEI, with bulk solvation environments often being used as a proxy. Here, we develop and test a theory of cation solvation in the Helmholtz layer of nonaqueous Li-ion battery electrolytes. First, we validate the theory against bulk and diffuse EDL atomistic molecular dynamics (MD) simulations of LiPF 6 EC/EMC mixtures as a function of surface charge, where we find the theory can qualitatively capture the solvation environments. Next, we turn to the Helmholtz layer, where we find the main effect of the solvation structures next to the electrode is an apparent reduction in the number of binding sites between Li + and the solvents, again where we find reasonable agreement with our developed theory. Finally, by solving a simplified version of the theory, we find that the probability of Li + binding to each solvent remains equal to the bulk probability, suggesting that the bulk solvation environments are a reasonable place to start when understanding battery electrolytes. Our developed formalism can be parametrized from bulk MD simulations and used to predict the solvation environments in the Helmholtz layer through reducing the number of available coordination sites, which can be used to determine what could react and form the SEI.

Helmholtz↗

Photochemistry and dynamics of the ozone layer

The paper presents a broad review of the photochemical and dynamic theories of the ozone layer. The two theories are combined into the MIT three-dimensional dynamic-chemical quasi-geostrophic model with 26 levels in the vertical spaced in logarithmic pressure coordinates between the ground and 72-km altitude. The chemical scheme incorporates the important odd nitrogen, odd hydrogen, and odd oxygen chemistry, but is simplified in the sense that it requires specification of the distributions of NO2, OH and HO2. The prognostic equations are the vorticity equation, the perturbation thermodynamic equation, and the global mean and perturbation continuity equations for ozone; diagnostic equations include the hydrostatic equation, the balance condition, and the mass continuity equation. The model is applied to the investigation of the impact of supersonic aircraft on the ozone layer.

Prinn, R. G.↗

Structural Stability of Graphene-Supported Pt Layers: Diffusion Monte Carlo and Density Functional Theory Calculations

In this study, we used a combination of diffusion Monte Carlo and density functional theory calculations to investigate the stability and interlayer binding of various layered structures of Pt atoms adsorbed on graphene. Our findings show that vertically buckled Pt monolayer and bilayer with (111)-packing order are more energetically favorable than the corresponding buckled (100) or flat (100)-packing structures. This can be attributed to the significant lattice mismatch (>10%) between pristine graphene and a free-standing (100)-packing Pt layer. Additionally, our calculations reveal that among the (100)-packing Pt layers, an incommensurate structure with a Pt/C atomic ratio less than 1/2 may be more stable than the commensurate structures registered at the bridge sites, which aligns with recent experimental findings of incommensurate (100)-packing Pt layers on graphene. The interlayer binding between the Pt layer and graphene is found to be primarily driven by van der Waals interaction, except for the AA-stacked buckled-(100) Pt bilayer where the bottom Pt atoms show chemisorption to the graphene surface. In conclusion, this research offers a comprehensive examination of the stability and interlayer binding of metallic Pt layers, providing valuable insights for potential applications as a next-generation catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗