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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Considerations about future hard x-ray area detectors

X-ray sources continue to advance in both intensity and temporal domains, thereby opening new ways to analyze the structure and properties of matter, provided that the resultant x-ray images can be efficiently and quantitatively recorded. In this perspective we focus on specific limitations of pixel area x-ray detectors. Although pixel area x-ray detectors have also advanced in recent years, many experiments are still detector limited. Specifically, there is need for detectors that can acquire successive images at GHz rates; detectors that can accurately measure both single photon and millions of photons per pixel in the same image at frame rates of hundreds of kHz; and detectors that efficiently capture images of very hard x-rays (20 keV to several hundred keV). The data volumes and data rates of state-of-the-art detection exceeds most practical data storage options and readout bandwidths, thereby necessitating on-line processing of data prior to, or in lieu of full frame readouts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Inferring Structural Parameters of Low-Surface-Brightness-Galaxies with Uncertainty Quantification using Bayesian Neural Networks

Measuring the structural parameters (size, total brightness, light concentration, etc.) of galaxies is a significant first step towards a quantitative description of different galaxy populations. In this work, we demonstrate that a Bayesian Neural Network (BNN) can be used for the inference, with uncertainty quantification, of such morphological parameters from simulated low-surface-brightness galaxy images. Compared to traditional profile-fitting methods, we show that the uncertainties obtained using BNNs are comparable in magnitude, well-calibrated, and the point estimates of the parameters are closer to the true values. Our method is also significantly faster, which is very important with the advent of the era of large galaxy surveys and big data in astrophysics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Synergetic Use of the WSR-88D Radars, GOES-R Satellites, and Lightning Networks to Study Microphysical Characteristics of Hurricanes

Abstract This study analyzes the microphysics and precipitation pattern of Hurricanes Harvey (2017) and Florence (2018) in both the eyewall and outer rainband regions. From the retrievals by a satellite red–green–blue scheme, the outer rainbands show a strong convective structure while the inner eyewall has less convective vigor (i.e., weaker upper-level reflectivities and electrification), which may be related to stronger vertical wind shear that hinders fast vertical motions. The WSR-88D column-vertical profiles further confirm that the outer rainband clouds have strong vertical motion and large ice-phase hydrometeor formation aloft, which correlates well with 3D Lightning Mapping Array source counts in height and time. From the results from this study, it is determined that the inner eyewall region is dominated by warm rain, whereas the external rainband region contains intense mixed-phase precipitation. External rainbands are defined here as those that reside outside of the main hurricane circulation, associated with surface tropical storm wind speeds. The synergy of satellite and radar dual-polarization parameters is instrumental in distinguishing between the key microphysical features of intense convective rainbands and the warm-rain-dominated eyewall regions within the hurricanes. Substantial amounts of ice aloft and intense updrafts in the external rainbands are indicative of heavy surface precipitation, which can have important implications for severe weather warnings and quantitative precipitation forecasts. The novel part of this study is to combine ground-based radar measurement with satellite observations to study hurricane microphysical structure from surface to cloud top so as to fill in the gaps between the two observational techniques.

Meteorology & Atmospheric Sciences↗
DOE OSTI2023

New Dimensions in the Theory of Excited States and X-ray Spectra (Final Report)

This Final Technical Report briefly summarizes the achievements during the lifetime of our DOE BES grant DE-FG02-97ER45623. The long-term goal of this project has been the development of quantitative theories of the interaction between radiation and matter, with a focus on x-ray spectroscopies. X-ray spectra have long been among the most important probes of atomic-scale structure and properties of matter, ranging from atoms and molecular systems to condensed matter and exotic states. These spectroscopies are widely used in investigations at the major DOE synchrotron x-ray facilities and related centers world-wide. In addition to fundamental theory, a major goal of our project has been the development of computational software that implements the theory for calculations of x-ray spectra of various materials throughout the periodic table. Due to the complex nature of x-ray spectra, quantitative theory is essential for its interpretation. The theory is challenging since it involves excited state electronic structure and many-body correlation effects that go beyond independent particle approximations like DFT or Hartree-Fock. Moreover, the experimental investigations typically involve a broad range of energy, time, and temperature scales, from the UV-Vis to hard x-ray energies of order 10 4 eV, and temperatures T from ambient up to the warm-dense-matter regime where the Fermi energy kBTF is of order a few eV, i.e., temperatures of order 105 Kelvin. This broad range of experimental conditions has fostered many novel theoretical approaches and computational techniques, many of which we have developed systematically over the duration of the grant. In contrast to the traditional wave-function approach of quantum theory and electronic structure methods, our theoretical approach is based on modern Green's function techniques. This approach is better suited for aperiodic structures, excited states, and broad spectral ranges, since it avoids the computational bottlenecks of sum-over-states approaches, as in the Fermi golden rule. This theoretical framework has been incorporated into efficient, user-friendly x-ray spectroscopy software which is now used routinely worldwide to simulate and analyze spectra. These theoretical tools provide an essential complement to synchrotron and next-generation light sources, which are used to investigate complex materials with ever increasing precision. Moreover, the synergism between theory, computation and experiment contributed by our research enhances scientific understanding and creates opportunities for innovations in materials and energy science and in many fields. As documented in this Report, this research grant has been remarkably successful in achieving these goals. In particular, this grant has supported the development of the x-ray spectroscopy software suite known as FEFF (named for an effective scattering amplitude f eff in the theory). The FEFF codes have become one of the premier tools for quantitative simulations of x-ray spectra as documented by many thousands of citations in the Web of Science and Google-Scholar.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization

The efficient preparation of single-crystalline ionic polymers and fundamental understanding of their structure–property relationships at the molecular level remains a challenge in chemistry and materials science. Herein, we observe the single-crystal structure of a highly ordered polycationic polymer (polyelectrolyte) and its proton conductivity. The polyelectrolyte single crystals can be prepared on a gram-scale in quantitative yield, by taking advantage of an ultraviolet/sunlight-induced topochemical polymerization, from a tricationic monomer—a self-complementary building block possessing a preorganized conformation. A single-crystal-to-single-crystal photopolymerization was revealed unambiguously by in situ single-crystal X-ray diffraction analysis, which was also employed to follow the progression of molecular structure from the monomer, to a partially polymerized intermediate, and, finally, to the polymer itself. Collinear polymer chains are held together tightly by multiple Coulombic interactions involving counterions to form two-dimensional lamellar sheets (1 nm in height) with sub-nanometer pores (5 Å). The polymer is extremely stable under 254 nm light irradiation and high temperature (above 500 K). The extraordinary mechanical strength and environmental stability—in combination with its impressive proton conductivity (~3 × 10 –4 S cm –1 )—endow the polymer with potential applications as a robust proton-conducting material. By marrying supramolecular chemistry with macromolecular science, the outcome represents a major step toward the controlled synthesis of single-crystalline polyelectrolyte materials with perfect tacticity.

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

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Ion–water interactions play a central role in determining the properties of aqueous systems in a wide range of environments. However, a quantitative understanding of how the hydration properties of ions evolve from small aqueous clusters to bulk solutions and interfaces remains elusive. Here, we introduce the second generation of data-driven many-body energy (MBnrg) potential energy functions (PEFs) representing bromide–water and iodide–water interactions. The MB-nrg PEFs use permutationally invariant polynomials to reproduce two-body and three-body energies calculated at the coupled cluster level of theory, and implicitly represent all higher-body energies using classical many-body polarization. Further, a systematic analysis of the hydration structure of small Br - (H 2 O) n and I - (H 2 O) n clusters demonstrates that the MBnrg PEFs predict interaction energies in quantitative agreement with “gold standard” coupled cluster reference values. Importantly, when used in molecular dynamics simulations carried out in the isothermal-isobaric ensemble for single bromide and iodide ions in liquid water, the MB-nrg PEFs predict extended X-ray absorption fine structure (EXAFS) spectra that accurately reproduce the experimental spectra, which thus allows for characterizing the hydration structure of the two ions with high level of confidence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Observing neutron alignment at high angular momenta in heavy deformed actinides

An outstanding puzzle in the structure of very heavy nuclei lies in the rotation response of deformed transuranic isotopes. While the rotation alignment of pairs of 𝑖 13/2 protons is ubiquitous and well understood, observing the analogous alignment of the 𝑗 15/2 neutrons has been elusive. In this work we present a new quantitative analysis approach: from their moments of inertia as a function of frequency, we compare the alignments of rotational bands with both “low” and high-𝑗 intrinsic structures in the 𝑁 = 151 isotones of Pu, Cm, Cf, and No, thereby distinguishing between the alignments of neutron versus proton pairs through “blocking” effects. In this way, the alignment of 𝑗 15/2 neutrons can be clearly identified for the first time. The protons and neutrons begin aligning at a very similar frequency. The contribution of 𝑗 15/2 neutrons to the total alignment is found to grow with increasing 𝑍 compared to 𝑖 13/2 protons. To explain these observations, it is necessary to adopt a self-consistent set of single-particle energies corresponding to the nuclear shape that minimizes the mass. The shape description needs to include high-order deformations up to at least 𝛽 6 .

A ≥ 220↗
DOE OSTI2023

Multi-modal characterization methods of solid-electrolyte interphase in silicon-graphite composite electrodes

Composite silicon-graphite (Si-Gr) anodes can improve battery energy density, due to Si's high gravimetric capacity, while mitigating mechanical degradation of the anode and solid-electrolyte interphase (SEI) caused by Si volumetric expansion. Optimizing these anodes is challenging, in part due to difficulty characterizing the SEI structure and composition. In this work, we present multi-modal characterization of the SEI on composite Si-Gr anodes to relate SEI chemical composition and structure to functional properties. Discrepancies in elemental concentrations from X-ray photoelectron spectroscopy, Auger electron spectroscopy, and energy-dispersive X-ray spectroscopy (EDS) are attributed to varying information depth and lateral resolution of the individual probes. However, by combining quantitative composition information with spatially resolved element mapping from scanning transmission electron microscopy, EDS, and electron energy loss spectroscopy, a holistic picture of the SEI emerges. We observe the bilayer SEI structure and a direct correlation between elemental Li and F, suggesting that most Li in the SEI exists as lithium fluoride (LiF). Further, LiF concentration is directly proportional to the maximum SEI resistivity, as determined by scanning spreading resistance microscopy. Lastly, there is an inverse relationship between lithium carbonate and LiF concentration in the SEI, providing insight into the detailed chemistry of SEI formation and evolution.

25 ENERGY STORAGE↗
DOE OSTI2021

Evidence That Sharp Interfaces Suppress Recombination in Thick Organic Solar Cells

Commercialization and scale-up of organic solar cells (OSCs) using industrial solution printing requires maintaining maximum performance at active-layer thicknesses >400 nm – a characteristic still not generally achieved in non-fullerene acceptor OSCs. NT812:PC71BM is a rare system whose performance increases up to these thicknesses due to highly suppressed charge recombination relative to the classic Langevin model. The suppression in this system, however, uniquely depends on device processing, pointing towards the role of nano-morphology. We investigate the morphological origins of this suppressed recombination by combining results from a suite of X-ray techniques. We are surprised to find that while all investigated devices are composed of pure, similarly aggregated nanodomains, Langevin reduction factors can still be tuned from ~2 to >1000. This indicates that pure aggregated phases are insufficient for non-Langevin (reduced) recombination. Instead, we find that large well-ordered conduits and, in particular, sharp interfaces between domains appear to help to keep opposite charges separated and percolation pathways clear for enhanced charge collection in thick active layers. To our knowledge, this is the first quantitative study to isolate donor/acceptor interfacial width correlated to non-Langevin charge recombination. Furthermore, this new structure-property relationship will be key to successful commercialization of printed OSCs at scale.

14 SOLAR ENERGY↗
DOE OSTI2021

Photoluminescence as a probe of phosphorene properties

Abstract Here, we provide a detailed evaluation of photoluminescence (PL) as a comprehensive tool for phosphorene characterization with the emphasis on a prominent quantitative role of PL in providing fingerprint-like features due to its extreme sensitivity to the band structure details, anisotropy, disorder, external fields, etc. Factors such as number of layers, dimensionality, structural and chemical disorder, and environmental factors and their effect on phosphorene’s PL signal are reviewed and discussed. Applications of PL in monitoring phosphorene and its modifications, as well as potential impacts on the fields of chemical and biosensing, nanomedicine, and solar energy harvesting, are also elaborated.

2D materials↗
DOE OSTI2022

A Perspective on ferroelectricity in hafnium oxide: Mechanisms and considerations regarding its stability and performance

Ferroelectric hafnium oxides are poised to impact a wide range of microelectronic applications owing to their superior thickness scaling of ferroelectric stability and compatibility with mainstream semiconductors and fabrication processes. For broad-scale impact, long-term performance and reliability of devices using hafnia will require knowledge of the phases present and how they vary with time and use. In this Perspective article, the importance of phases present on device performance is discussed, including the extent to which specific classes of devices can tolerate phase impurities. Following, the factors and mechanisms that are known to influence phase stability, including substituents, crystallite size, oxygen point defects, electrode chemistry, biaxial stress, and electrode capping layers, are highlighted. Herein, discussions will focus on the importance of considering both neutral and charged oxygen vacancies as stabilizing agents, the limited biaxial strain imparted to a hafnia layer by adjacent electrodes, and the strong correlation of biaxial stress with resulting polarization response. Areas needing additional research, such as the necessity for a more quantitative means to distinguish the metastable tetragonal and orthorhombic phases, quantification of oxygen vacancies, and calculation of band structures, including defect energy levels for pure hafnia and stabilized with substituents, are emphasized.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Opportunities and Challenges in Passive Thermal-Fluid and Energy Systems

Abstract This article focuses on passive systems that are used in energy and thermal-fluid applications. These passive systems do not have moving parts and are reliable and cost-effective. Fluid motion in these passive devices could be driven by capillary force, gravity, osmotic pressure, and/or concentration gradient. The fundamental mechanisms and limitations of transport phenomena for passive systems are highlighted, followed by their applications in heat pipes, fuel cells, thermal energy storage, and desalination systems. The capabilities of the passive systems are limited by the balance between the driving force and transport resistance. Based on the fundamental understanding of fluid flow and phase change in passive systems, this study proposes associated transport phenomena and quantitative criteria to determine the maximum heat transfer rate, the transport distance, and minimum pore size of wick structures (when relevant) in these passive devices. This article concludes with the discussion of challenges and future opportunities of passive systems.

Engineering↗
DOE OSTI2025

MassIVE MSV000095714

Proteomic analysis reveals translation-related proteins are significantly altered in response to stabilized G4s. Identification of the importance of translation factors in overcoming G4s led to the question of how E. coli cells generally respond to chemicals that stabilize such structures. As a first step in addressing this question, a proteomic analysis was carried out to measure the quantitative effects of NMM on the levels of individual proteins in E. coli. Protein levels from early log-phase cultures of delta-tolC and delta-tolC tufA::kan strains grown in the presence or absence of NMM were measured to assess how reduced EF- Tu levels and NMM impacted expression.

Bottom-up proteomics↗
DOE OSTI2021

Quantifying T Cell Cross-Reactivity: Influenza and Coronaviruses

If viral strains are sufficiently similar in their immunodominant epitopes, then populations of cross-reactive T cells may be boosted by exposure to one strain and provide protection against infection by another at a later date. This type of pre-existing immunity may be important in the adaptive immune response to influenza and to coronaviruses. Patterns of recognition of epitopes by T cell clonotypes (a set of cells sharing the same T cell receptor) are represented as edges on a bipartite network. We describe different methods of constructing bipartite networks that exhibit cross-reactivity, and the dynamics of the T cell repertoire in conditions of homeostasis, infection and re-infection. Cross-reactivity may arise simply by chance, or because immunodominant epitopes of different strains are structurally similar. We introduce a circular space of epitopes, so that T cell cross-reactivity is a quantitative measure of the overlap between clonotypes that recognize similar (that is, close in epitope space) epitopes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Structural Complexities in Sodium Ion Conductive Antiperovskite Revealed by Cryogenic Transmission Electron Microscopy

Here we use low-dose cryogenic transmission electron microscopy (cryo-TEM) to investigate the atomic-scale structure of antiperovskite Na 2 NH 2 BH 4 crystals by preserving the room-temperature cubic phase and carefully monitoring the electron dose. Via quantitative analysis of electron beam damage using selected area electron diffraction, we find cryogenic imaging provides 6-fold improvement in beam stability for this solid electrolyte. Cryo-TEM images obtained from flat crystals revealed the presence of a new, long-range-ordered supercell with a cubic phase. The supercell exhibits doubled unit cell dimensions of 9.4 Å × 9.4 Å as compared to the cubic lattice structure revealed by X-ray crystallography of 4.7 Å × 4.7 Å. The comparison between the experimental image and simulated potential map indicates the origin of the supercell is a vacancy ordering of sodium atoms. This work demonstrates the potential of using cryo-TEM imaging to study the atomic-scale structure of air- and electron-beam-sensitive antiperovskite-type solid electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Derivatization of Mirror-Image L -Nucleic Acids with 2'-OMe Modification for Thermal and Structural Stabilization

To further expand the functionality and enhance the stability of mirror-image nucleic acids as advanced agents for basic research and therapeutic design, we have synthesized 2'-deoxy-2'-methoxy- L -uridine phosphoramidite and incorporated it into L -DNA and L -RNA by solid-phase synthesis quantitatively. We found that the thermostability of L -nucleic acids is dramatically improved after introducing the modifications. Moreover, we successfully crystallized both L -DNA and L -RNA duplexes containing the 2'-OMe modifications and sharing identical sequences. Crystal structure determination and analysis revealed the overall structures of the mirror-image nucleic acids, and for the first time it was possible to interpret the structural deviations caused by 2'-OMe and 2'-OH groups in the oligonucleotides, which are very similar. In conclusion, this novel chemical nucleic acid modification has the potential to be used to design nucleic acid-based therapeutics and materials in the future.

2'-OMe-modifications↗
DOE OSTI2022

Chiral structures of electric polarization vectors quantified by X-ray resonant scattering

Resonant elastic X-ray scattering (REXS) offers a unique tool to investigate solid-state systems providing spatial knowledge from diffraction combined with electronic information through the enhanced absorption process, allowing the probing of magnetic, charge, spin, and orbital degrees of spatial order together with electronic structure. A new promising application of REXS is to elucidate the chiral structure of electrical polarization emergent in a ferroelectric oxide superlattice in which the polarization vectors in the REXS amplitude are implicitly described through an anisotropic tensor corresponding to the quadrupole moment. Here, we present a detailed theoretical framework and analysis to quantitatively analyze the experimental results of Ti L-edge REXS of a polar vortex array formed in a PbTiO 3 /SrTiO 3 superlattice. Based on this theoretical framework, REXS for polar chiral structures can become a useful tool similar to x-ray resonant magnetic scattering (XRMS), enabling a comprehensive study of both electric and magnetic REXS on the chiral structures.

36 MATERIALS SCIENCE↗