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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Lidar Measurements of Wind, Moisture and Boundary Layer Evolution in a Dryline During IHOP2002

Variability in the convective boundary layer moisture, wind and temperature fields and their importance in the forecasting and understanding of storms have been discussed in the literature. These variations have been reported in relation to frontal zones, stationary boundaries and during horizontal convective rolls. While all three vary substantially in the convective boundary layer, moisture poses a particular challenge. Moisture or water vapor concentration (expressed as a mass mixing ratio, g/kg), is conserved in all meteorological processes except condensation and evaporation. The water vapor mixing ratio often remains distinct across an air -mass boundary even when the temperature difference is indistinct. These properties make it an ideal choice in visualizing and understanding many of the atmosphere's dynamic features. However, it also presents a unique measurement challenge because water vapor content can vary by more than three orders of magnitude in the troposphere. Characterization of the 3D-distribution of water vapor is also difficult as water vapor observations can suffer from large sampling errors and substantial variability both in the vertical and horizontal. This study presents groundbased measurements of wind, boundary layer structure and water vapor mixing ratio measurements observed by three co-located lidars. This presentation will focus on the evolution and variability of moisture and wind in the boundary layer during a dry line event that occurred on 22 May 2002. These data sets and analyses are unique in that they combine simultaneous measurements of wind, moisture and CBL structure to study the detailed thermal variability in and around clear air updrafts during a dryline event. It will quantify the variation caused by, in and around buoyant plumes and across a dryline. The data presented here were collected in the panhandle of Oklahoma as part of the International BO Project (IHOP-2002), a field experiment that took place over the Southern Great Plains (SGP) of the United States from 13 May to 30 June 2002. The chief goal of IHOP-2002 is to improve characterization of the four-dimensional (4-D) distribution of water vapor and its application to improving the understanding and prediction of convection

Demoz, Belay↗
DOE OSTI2025

Recent Developments in Lithium-Manganese-Nickel Oxide Electrochemistry: The Alchemy of LiMn 0.5 Ni 0.5 O 2

Efforts have been underway for some time at Argonne National Laboratory to design structurally integrated and stabilized lithium-manganese-nickel-oxide cathode materials. The goal has been to find a cobalt-free, high-capacity cathode for a Li-ion battery that is competitive, both cost- and energy-wise, with lithium-nickel-manganese-cobalt-oxide (NMC) and lithium-iron-phosphate (LFP) products. This brief synopsis highlights the remarkable alchemy of LiMn 0.5 Ni 0.5 O 2 resulting from its well-known, slightly disordered layered structure and the recently discovered lithiated spinel phase and totally disordered rock-salt configurations. All three arrangements share a structurally compatible cubic-close-packed oxygen array. The lithiated spinel and layered components provide an intersecting network of two- and three-dimensional channels that facilitate Li + -ion transport, while a minor amount of an extensively disordered rock-salt component likely serves to enhance the structural and electrochemical stability of the electrode. The synopsis also encompasses the historical development of lithiated spinel electrode materials and structurally integrated systems.

Thackeray, Michael M. [Argonne National Laboratory↗
NASA NTRS2008

Formation of Structured Dayside Boundary Layers under Different Solar Wind Conditions: THEMIS Observations

We have begun an investigation of the formation of the dayside low latitude boundary layer under different solar wind conditions using data from the THEMIS spacecraft. We present two cases of magnetopause/LLBL interface crossings made by the five spacecraft; one under long lasting northward IMF and a second for a period of southward IMF. All spacecraft during these observations traversed the dayside magnetosphere in a string-of-pearls configuration with the farthest distance between spacecraft less than approx.2 R(sub E). The sequence of observations from spacecraft, as they crossed the magnetopause, shows the development of a highly structured boundary layer regardless of the polarity of the IMF. We discuss possible scenarios for the development of such structured boundary layers, including low latitude reconnection under northward IMF as well as double reconnection in opposite hemispheres.

Avanov, Levon A.↗
DOE OSTI2025

Unconventional nonlinear Hall effects in twisted multilayer 2D materials

We present the first investigation of unusual nonlinear Hall effects in twisted multilayer 2D materials. Contrary to expectations, our study shows that these nonlinear effects are not merely extensions of their monolayer counterparts. Instead, we find that stacking order and pairwise interactions between neighboring layers, mediated by Berry curvatures, play a pivotal role in shaping their collective nonlinear optical response. By combining large-scale Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) simulations with model Hamiltonian analyses, we demonstrate a remarkable second-harmonic transverse response in hexagonal boron nitride four-layers, even in cases where the total Berry curvature cancels out. Furthermore, our symmetry analysis of the layered structures provides a simplified framework for predicting nonlinear responses in multilayer materials in general. Our investigation challenges the prevailing understanding of nonlinear optical responses in layered materials and opens new avenues for the design and development of advanced materials with tailored optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure and dynamics of hydrodynamically interacting finite-size Brownian particles in a spherical cavity: Spheres and cylinders

The structure and dynamics of confined suspensions of particles of arbitrary shape are of interest in multiple disciplines from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle and particle-wall forces, including many-body fluctuating hydrodynamic interactions. Here, we report a computational study on the diffusion of spherical and cylindrical particles confined in a spherical cavity. We rely on an immersed-boundary general geometry Ewald-like method to capture lubrication and long-range hydrodynamics and include appropriate non-slip conditions at the confining walls. A Chebyshev polynomial approximation is used to satisfy the fluctuation-dissipation theorem for the Brownian suspension. We explore how lubrication, long-range hydrodynamics, particle volume fraction, and shape affect the equilibrium structure and the diffusion of the particles. It is found that once the particle volume fraction is greater than 10%, the particles start to form layered aggregates that greatly influence particle dynamics. Hydrodynamic interactions strongly influence the particle diffusion by inducing spatially dependent short-time diffusion coefficients, stronger wall effects on the particle diffusion toward the walls, and a sub-diffusive regime-caused by crowding-in the long-time particle mobility. The level of asymmetry of the cylindrical particles considered here is enough to induce an orientational order in the layered structure, decreasing the diffusion rate and facilitating a transition to the crowded mobility regime at low particle concentrations. Our results offer fundamental insights into the diffusion and distribution of globular and fibrillar proteins inside cells.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Investigation of heat and momentum transport in turbulent flows via numerical simulations

Turbulent transport of heat is studied by examining the flow fields obtained from a direct simulation of a turbulent channel flow. The turbulence structures associated with the velocity and scalar fields are presented using air (Pr = 0.71) as the medium. A comparison is made between the wall-layer structures identified by the temperature field and the structures found in the velocity field. Consideration is also given to the role of the organized turbulence structures in scalar transport.

Kim, John↗
NASA NTRS1989

Interactions in boundary-layer transition

Certain theoretical studies of boundary-layer transition are described, based on high Reynolds numbers and with attention drawn to the various nonlinear interactions and scales present. The article concentrates in particular on theories for which the mean-flow profile is completely altered from its original state. Two- and three-dimensional flow theory and conjectures on turbulent-boundary-layer structures are included. Specific recent findings noted, and in qualitative agreement with experiments, are: nonlinear finite-time break-ups in unsteady interactive boundary layers; strong vortex/wave interactions; and prediction of turbulent boundary-layer displacement- and stress sublayer-thicknesses.

Smith, Frank T.↗
NASA NTRS1990

Nonlinear breakdowns in boundary layer transition

Theoretical studies of boundary-layer transition are described, based on high Reynolds numbers and with attention drawn to nonlinear interactions, breakdowns and scales. The article notes in particular truly nonlinear theories for which the mean-flow profile is completely altered from its original state. Two- and three-dimensional flow theory and conjectures on turbulent boundary-layer structures are included. Specific recent findings noted, and in qualitative agreement with experiments, are: nonlinear finite-time break-ups in unsteady interactive boundary layers; strong vortex/wave interactions; and prediction of turbulent boundary-layer displacement- and stress sublayer-thicknesses.

Smith, Frank T.↗
DOE OSTI2018

Structural and Magnetic Characteristics of Nanogranular Co–Al{sub 2}O{sub 3} Single- and Multilayer Films Formed by the Solid-State Synthesis

The results of structural and magnetic investigations of nanogranular Co–Al{sub 2}O{sub 3} films formed from Co{sub 3}O{sub 4}/Al thin-film layered structures upon vacuum annealing are reported. The Co{sub 3}O{sub 4}/Al films have been obtained by sequential reactive magnetron sputtering of a metallic cobalt target in a medium consisting of the Ar + O{sub 2} gas mixture and magnetron sputtering of an aluminum target in the pure argon atmosphere. It is shown that such a technique makes it possible to obtain nanogranular Co–Al{sub 2}O{sub 3} single- and multilayer thin films with a well-controlled size of magnetic grains and their distribution over the film thickness.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Pressure-Induced Diels-Alder Reactions in C 6 H 6 -C 6 F 6 Cocrystal towards Graphane Structure

Pressure-induced polymerization (PIP) of aromatics is a novel method to construct sp 3 -carbon frameworks, and nanothreads with diamond-like structures were synthesized by compressing benzene and its derivatives. Here, by compressing benzene-hexafluorobenzene cocrystal (CHCF), we identified H-F-substituted graphane with a layered structure in the PIP product. Based on the crystal structure determined from the in situ neutron diffraction and the intermediate products identified by the gas chromatography-mass spectrum, we found that at 20 GPa CHCF forms tilted columns with benzene and hexafluorobenzene stacked alternatively, which leads to a [4+2] polymer, and then transfers to short-range ordered hydrogenated-fluorinated graphane. The reaction process contains [4+2] Diels-Alder, retro-Diels-Alder, and 1-1' coupling, and the former is the key reaction in the PIP. In conclusion, our studies confirmed the elemental reactions of the CHCF for the first time, which provides a novel insight into the PIP of aromatics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Improving the Stability and Monodispersity of Layered Cesium Lead Iodide Perovskite Thin Films by Tuning Crystallization Dynamics [plus supplemental information]

Assembling halide perovskites into layered structures holds promise for addressing chemical and phase stability challenges; however, several other challenges need to be addressed to create efficient and stable halide perovskite devices. Layered halide perovskites (LHPs) suffer from a broad distribution of layer thicknesses and band gaps within thin films. Reducing polydispersity could substantially improve charge transport within LHP films and the performance of LHP-based solar cells. In this study, we focused on layering α-CsPbI 3 ((C 4 H 9 NH 3 ) 2 Cs n–1 PbnI 3n+1 ) thin films. We found that (C 4 H 9 NH 3 ) 2 Cs n–1 PbnI 3n+1 with nominal layer thicknesses of n = 1, 2, 3, and 4 can be deposited at temperatures as low as 100 °C, substantially below the phase-transition temperature of bulk α-CsPbI 3 . Furthermore, we demonstrated that incorporating solvents with high complexation strength into the precursor solution promotes the formation of intermediate phases within the thin film, slowing down LHP crystallite nucleation, eventually resulting in improved phase purity. By reducing decomposition rates through combined use of solvent complexes and thermal processing methods, we fabricated (C 4 H 9 NH 3 ) 2 CsPb 2 I 7 films that had improved phase purity, crystallinity, and film morphology. We also demonstrate that the improved phase purity resulted in photoluminescence with a maximum intensity corresponding to the targeted n = 2 phase. In conclusion, this work represents a step toward highly stable LHP thin films with narrow site-energy distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2019

2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches

Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of many studies. Here, we present a large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures. First, we screened all bulk materials in the database of Materials Project for layered structures by a topology-based algorithm and theoretically exfoliated them into monolayers. Then, we generated new 2D materials by chemical substitution of elements in known 2D materials by others from the same group in the periodic table. The structural, electronic and energetic properties of these 2D materials are consistently calculated, to provide a starting point for further material screening, data mining, data analysis and artificial intelligence applications. We present the details of computational methodology, data record and technical validation of our publicly available data (http://www.2dmatpedia.org/).

36 MATERIALS SCIENCE↗
DOE OSTI2022

The COMBLE campaign: a study of marine boundary-layer clouds in Arctic cold-air outbreaks

One of the most intense air mass transformations on Earth happens when cold air flows from frozen surfaces to much warmer open water in cold-air outbreaks (CAOs), a process captured beautifully in satellite imagery. Despite the ubiquity of the CAO cloud regime over high-latitude oceans, we have a rather poor understanding of its properties, its role in energy and water cycles, and its treatment in weather and climate models. The Cold-air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) was conducted to better understand this regime and its representation in models. COMBLE aimed to examine the relations between surface fluxes, boundary-layer structure, aerosol, cloud and precipitation properties, and mesoscale circulations in marine CAOs. Processes affecting these properties largely fall in a range of scales where boundary-layer processes, convection, and precipitation are tightly coupled, which makes accurate representation of the CAO cloud regime in numerical weather prediction and global climate models most challenging. COMBLE deployed an Atmospheric Radiation Measurement Mobile Facility at a coastal site in northern Scandinavia (69°N), with additional instruments on Bear Island (75°N), from December 2019 to May 2020. CAO conditions were experienced 19% (21%) of the time at the main site (on Bear Island). A comprehensive suite of continuous in situ and remote sensing observations of atmospheric conditions, clouds, precipitation, and aerosol were collected. Because of the clouds’ well-defined origin, their shallow depth, and the broad range of observed temperature and aerosol concentrations, the COMBLE dataset provides a powerful modeling test bed for improving the representation of mixed-phase cloud processes in large-eddy simulations and large-scale models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Microphysical-macrophysical interactions in low cloud systems over the Eastern North Atlantic

How low clouds over the oceans respond to changes in atmospheric greenhouse gases and aerosol particles is poorly understood. Climate model disagreement in these responses limits the accuracy of predictions of future climate. Processes governing the behavior of marine low cloud need to be improved in models and comprehensive long-term observations provide important constraints. Cloud structure and impacts on climate are shaped by processes operating on a wide range of time and space scales, which interact to modulate cloud dynamics, boundary layer structure, and precipitation. The Atmospheric Radiation Measurement (ARM) Eastern North Atlantic (ENA) site at Graciosa Island (Azores, 28°W 39°N) began taking measurements in late 2013 to address the need for comprehensive cloud, aerosol, and meteorological observations in a remote marine low cloud environment. The site straddles the boundary between the subtropical and midlatitude climate zones in the eastern North Atlantic and experiences a great diversity of meteorological and cloud conditions. In addition, the ENA site is downwind of the North American continent and is periodically impacted by continental aerosol particles transported there on the prevailing winds. In response to a 2014 proposal call, our team (ENA Site Science Team) laid out a strategy to accelerate research focused on understanding the multi-scale interactions that shape cloud properties by maximizing the utility of the observational capabilities of the ENA site. The proposed work aligned with the scientific directions of the ASR Working Groups. The team, together with collaborators, conducted a program of research focused upon multi-scale cloud processes. The team worked with scientists both within and outside the Atmospheric System Research (ASR) program, and with the ARM infrastructure to ensure that the full potential of the ENA site is realized. The suite of instruments at the ENA site has been increasing since the site’s inception and is now essentially complete. In 2019, we laid out a two-year extension of the research, and were granted an extension of the Site Science award.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Optical, structural and aging properties of Al/Sc-based multilayers for the extreme ultraviolet

This manuscript presents the structural characterization of Al/Sc-based periodic multilayer coatings for the extreme ultraviolet (EUV) spectral range. Based on transmission electron microscopy and electron diffraction as well as grazing-incidence and large-angle x-ray diffraction, a model for the layer structure and the interfacial effects of Al/Sc coatings is built. The onset of crystallization in nanoscale Al and Sc layers as a function of thickness is also revealed in these characterizations. The Al/Sc layer model is validated and further refined by fitting in-band and out-of-band EUV reflectance measurements across 5 orders of magnitude in an extended wavelength range from 17 to 80 nm. Here, the same type of EUV reflectance measurements is used to test the Al/Sc aging properties and to demonstrate the spectral response of optimized two- and tri-material multilayers including Al/Sc, Al/Sc/SiC and Mo/Al/Sc.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Photonic Bandgaps in Photonic Molecules

This talk will focus on photonic bandgaps that arise due to nearly free photon and tight-binding effects in coupled microparticle and ring-resonator systems. The Mie formulation for homogeneous spheres is generalized to handle core/shell systems and multiple concentric layers in a manner that exploits an analogy with stratified planar systems, thereby allowing concentric multi-layered structures to be treated as photonic bandgap (PBG) materials. Representative results from a Mie code employing this analogy demonstrate that photonic bands arising from nearly free photon effects are easily observed in the backscattering, asymmetry parameter, and albedo for periodic quarter-wave concentric layers, though are not readily apparent in extinction spectra. Rather, the periodicity simply alters the scattering profile, enhancing the ratio of backscattering to forward scattering inside the bandgap, in direct analogy with planar quarter-wave multilayers. PBGs arising from tight-binding may also be observed when the layers (or rings) are designed such that the coupling between them is weak. We demonstrate that for a structure consisting of N coupled micro-resonators, the morphology dependent resonances split into N higher-Q modes, in direct analogy with other types of oscillators, and that this splitting ultimately results in PBGs which can lead to enhanced nonlinear optical effects.

Smith, David D.↗
DOE OSTI2021

Roles of Mn and Co in Ni-rich layered oxide cathodes synthesized utilizing a Taylor Vortex Reactor

It is reported that layered oxides, composed of nickel, manganese, and cobalt (NMC), are sought after as cathode materials which provide improved energy density, cycle life, and safety in commercial lithium ion batteries (LIBs). Increasing Ni contents higher than 80% can provide even higher practical discharge capacities >200 mAh/g and similar to ~4 V discharge potential vs Li/Li + , making them promising cathodes for next generation LIBs. However, rapid capacity fade during cycling and heat-related safety concerns are delaying their successful transition to industry. We report systematic performance optimization of LiNiO 2 , LiNi 0.9 Mn 0.1 O 2 , and LiNi 0.9 Co 0.1 O 2 high Ni layered oxide cathodes synthesized by utilizing a Taylor Vortex Reactor. Co-free LiNi 0.9 Mn 0.1 O 2 cathode showed 200 mAh/g highest discharge capacity at 0.1 C rate with 84% retention after 103 cycles at 0.3C rate while LiNi 0.9 Co 0.1 O 2 cathode showed higher initial but poor cycle life (225 mAh/g highest discharge capacity at 0.1C rate with only 56% capacity retention after 103 cycles at 0.3 C rate. Synchrotron based X-ray diffraction (SXRD), X-ray absorption spectroscopy (XAS) and focused ion beam (FIB) imaging of pristine and cycled cathodes after 103 cycles provided important information on degradation mechanism. The roles of Mn and Co on layered structure formation, charge balance, cationic mixing, and electrochemical performance were elucidated using the crystallographic information from XRD refinement and electronic state analysis from XAS providing valuable information to design future Ni-rich layered oxide cathodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Anisotropic Thermal Transport in Quasi-2D Ruddlesden-Popper Hybrid Perovskite Superlattices

Two-dimensional hybrid metal-halide perovskites (2D-MHPs) have emerged as important solution-processed semiconductors with favorable optical and electronic properties for diverse applications in photovoltaics, optoelectronics, and spintronics. The quasi-2D layered structures, featuring large acoustic impedance mismatches between the organic and inorganic sublattices, are expected to result in distinct and anisotropic thermal transport properties along the cross-plane and in-plane directions. Here, we introduce transducer-free vibrational-pump-visible-probe (VPVP) approaches that enable accurate quantification of anisotropic thermal transport properties in various archetypical single-crystalline 2D-MHPs. Specifically, using VPVP spectroscopy and VPVP microscopy, we measure the anisotropic thermal diffusivities of 2D-MHPs with systematically varied Pb-I octahedral layer thicknesses, as well as organic spacer types and lengths, revealing how these structural parameters alter the cross-plane and in-plane thermal transport properties in distinct ways. While diffuse interface scattering plays an important role in dictating cross-plane thermal transport, in-plane thermal transport is primarily determined by phonon transport within interconnected inorganic layers. Density functional theory incorporating four-phonon scatterings provides further insight into the low thermal conductivity and modest thermal conduction anisotropy in 2D-MHPs. Our work demonstrates a new all-optical and noncontact method, which requires minimal sample preparation and allows direct visualization of cross-plane and in-plane thermal transport, potentially compatible with sample environments. The demonstrated VPVP approaches can advance understanding of thermal transport in 2D-MHPs as well as wide-ranging hybrid and polymeric semiconductors beyond 2D-MHPs.

36 MATERIALS SCIENCE↗