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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

One-dimensional alignment of defects in a flexible metal-organic framework

Crystalline materials are often considered to have rigid periodic lattices, while soft materials are associated with flexibility and nonperiodicity. The continuous evolution of metal-organic frameworks (MOFs) has erased the boundaries between these two distinct conceptions. Flexibility, disorder, and defects have been found to be abundant in MOF materials with imperfect crystallinity, and their intricate interplay is poorly understood because of the limited strategies for characterizing disordered structures. Here, we apply advanced nuclear magnetic resonance spectroscopy to elucidate the mesoscale structures in a defective MOF with a semicrystalline lattice. We show that engineered defects can tune the degree of lattice flexibility by combining both ordered and disordered compartments. The one-dimensional alignment of correlated defects is the key for the reversible topological transition. The unique matrix is featured with both rigid framework of nanoporosity and flexible linkage of high swellability.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Plasma Photonics: Manipulating Light Using Plasmas (Full Technical Final Report)

In this LDRD, we made significant advances on multiple fronts on the investigation and design of plasma-based optical structures to manipulate light at extreme intensities. We have unveiled new fundamental properties of laser-plasma interaction that were leveraged to introduce transformative applications. We first investigated new ways to generate high-amplitude plasma-based optical structures, based on the auto-resonance mechanism in order to produce refractive structures in plasmas. New insights into the interaction of such plasma structures with light waves allowed us to propose new methods for polarization manipulation and control for high-intensity lasers in the nonlinear regime, i.e. allowing the manipulation of an intense laser via its interaction with a less intense “control” laser beam in plasmas. Another application that we demonstrated experimentally is the capability to manipulate the velocity of light waves in plasmas by tailoring its refractive index; we reported the first demonstration of “slow light” and supra-luminal light propagation in plasmas. We also developed a new technological concept that would allow the probing of the type of plasma structures investigated in such applications, using high-bandwidth laser probing [Ludwig Phys. Plasmas 2019]. Finally, first steps were taken towards the demonstration of a plasma-based amplifier and compressor for the National Ignition Facility, in order to achieve powers equal of greater than those delivered by the Advanced Radiographic Capability (ARC). This technique uses a plasma-based grating acting like a compressor and amplifier, which could potentially compress and amplify an 88 ps, 56 J beam from the National Ignition Facility to <10 ps and hundreds of J.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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↗
DOE OSTI2021

Dynamic Effects and Hydrogen Bonding in Mixed-Halide Perovskite Solar Cell Absorbers

The organic component (methylammonium) of CH 3 NH 3 PbI 3- x Cl x -based perovskites shows electronic hybridization with the inorganic framework via H-bonding between N and I sites. Femtosecond dynamics induced by core excitation are shown to strongly influence the measured X-ray emission spectra and the resonant inelastic soft X-ray scattering of the organic components. The N K core excitation leads to a greatly increased N-H bond length that modifies and strengthens the interaction with the inorganic framework compared to that in the ground state. The study indicates that excited-state dynamics must be accounted for in spectroscopic studies of this perovskite solar cell material, and the organic-inorganic hybridization interaction suggests new avenues for probing the electronic structure of this class of materials. Furthermore, it is incidentally shown that beam damage to the methylamine component can be avoided by moving the sample under the soft X-ray beam to minimize exposure and that this procedure is necessary to prevent the creation of experimental artifacts.

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

New narrow resonances observed in the unbound nucleus F 15

The structure of the unbound 15 F nucleus is investigated using the inverse kinematics resonant scattering of a radioactive 14 O beam impinging on a CH 2 target. The analysis of 1 H( 14 O,p) 14 O and 1 H( 14 O,2p) 13 N reactions allowed the confirmation of the previously observed narrow 1/2 - resonance, near the two-proton decay threshold, and the identification of two new narrow 5/2 - and 3/2 - resonances. The newly observed levels decay by 1p emission to the ground of 14 O, and by sequential 2p emission to the ground state (g.s.) of 13 N via the 1 - resonance of 14 O. Gamow shell model (GSM) analysis of the experimental data suggests that the wave functions of the 5/2 - and 3/2 - resonances may be collectivized by the continuum coupling to nearby 2p- and 1p- decay channels. Finally, the observed excitation function 1 H( 14 O, p) 14 O and resonance spectrum in 15 F are well reproduced in the unified framework of the GSM.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Canted standing spin-wave modes of permalloy thin films observed by ferromagnetic resonance

Non-collinear spin structures in materials that combine perpendicular and in-plane magnetic anisotropies are of great technological interest for microwave and spin wave-assisted magnetization switching. [Co/Pt] multilayers are well-known perpendicular anisotropy materials that have the potential to pin the magnetization of a soft magnetic layer, such as permalloy (Py), that has in-plane anisotropy, thereby forming a magnetic exchange spring. Here we report on multilayered [Co/Pt]/Pt/Py films, where an additional ultrathin Pt spacer has been included to control the coupling between the sub-units with in-plane and perpendicular magnetic anisotropy. Vector network analyser (VNA)-ferromagnetic resonance (FMR) measurements were made to obtain a complete picture of the resonant conditions, while the dynamical response of the sub-units was probed by synchrotron-based element- and phase selective x-ray detected FMR (XFMR). For all samples, only slight pinning of the dynamic magnetization of the Py by the [Co/Pt] was noted, and the FMR results were dominated by the 50 nm thick Py layer. Out-of-plane VNA-FMR maps reveal the presence of additional modes, e.g. a perpendicular standing spin-wave (PSSW) state. However, as the magnetic field is reduced below the saturation field, the PSSW state morphs continuously through a series of canted standing spin-wave (CSSW) states into a horizontal standing spin-wave (HSSW) state. The PSSW, CSSW and HSSW states are well described using a multilayer model of the Py film. The observation of CSSW modes is of particular relevance to microwave assisted magnetic recording, where microwave excitation stimulates precession of a soft layer canted out of plane by a pulsed magnetic field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties

KRAS, the most frequently mutated oncogene in human cancer, produces two isoforms, KRAS4a and KRAS4b, through alternative splicing. These isoforms differ in exon 4, which encodes the final 15 residues of the G-domain and hypervariable regions (HVRs), vital for trafficking and membrane localization. While KRAS4b has been extensively studied, KRAS4a has been largely overlooked. Our multidisciplinary study compared the structural and functional characteristics of KRAS4a and KRAS4b, revealing distinct structural properties and thermal stability. Position 151 influences KRAS4a’s thermal stability, while position 153 affects binding to RAF1 CRD protein. Nuclear magnetic resonance analysis identified localized structural differences near sequence variations and provided a solution-state conformational ensemble. Notably,KRAS4aexhibits substantial transcript abundance in bile ducts, liver, and stomach, with transcript levels approachingKRAS4bin the colon and rectum. Functional disparities were observed in full-length KRAS variants, highlighting the impact of HVR variations on interaction with trafficking proteins and downstream effectors like RAF and PI3K within cells.

Science & Technology - Other Topics↗
DOE OSTI2021

Resonance Raman Study of Shell Morphology in InP/ZnSe/ZnS Core/Shell/Shell Nanocrystals

Resonance Raman spectra and absolute cross sections of InP/ZnSe/ZnS core/shell/shell nanocrystals have been obtained at excitation wavelengths of 501.7, 457.9, and 410 nm. Eight different structures having nearly the same lowest excitonic absorption wavelength but significantly different stoichiometries are compared. The Raman spectra show phonon features attributable to both the InP core and the ZnSe shell. The largest differences among the structures are seen in the ZnSe phonon region by using excitation at 457.9 nm, on the low-energy edge of the absorption features having significant contributions from the ZnSe shell. Here, structures that are nearly stoichiometric (In:P ratio ≈1.0) show a sharp, strongly polarized peak near the bulk ZnSe phonon frequency (~250 cm –1 ) and a weak lower-frequency shoulder with a higher depolarization ratio. Structures having excess indium show a stronger low-frequency shoulder near 225 cm –1 and lower integrated Raman intensities throughout the ZnSe phonon region. These changes are attributed to the presence of indium atoms in the ZnSe shell. Furthermore, these results support a previous assignment of a slow rise component in the time-resolved photoluminescence spectra of nonstoichiometric structures to transient trapping of holes at indium defects in the shell.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Skyrmion‐Excited Spin‐Wave Fractal Networks

Magnetic skyrmions exhibit unique, technologically relevant pseudo-particle behaviors which arise from their topological protection, including well-defined, 3D dynamic modes that occur at microwave frequencies. During dynamic excitation, spin waves are ejected into the interstitial regions between skyrmions, creating the magnetic equivalent of a turbulent sea. However, since the spin waves in these systems have a well-defined length scale, and the skyrmions are on an ordered lattice, ordered structures from spin-wave interference can precipitate from the chaos. This work uses small-angle neutron scattering (SANS) to capture the dynamics in hybrid skyrmions and investigate the spin-wave structure. Performing simultaneous ferromagnetic resonance and SANS, the diffraction pattern shows a large increase in low-angle scattering intensity, which is present only in the resonance condition. This scattering pattern is best fit using a mass fractal model, which suggests the spin waves form a long-range fractal network. The fractal structure is constructed of fundamental units with a size that encodes the spin-wave emissions and are constrained by the skyrmion lattice. Furthermore, these results offer critical insights into the nanoscale dynamics of skyrmions, identify a new dynamic spin-wave fractal structure, and demonstrate SANS as a unique tool to probe high-speed dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical structure and genetic organization of the E. coli O6:K15 capsular polysaccharide

Capsular polysaccharides are important virulence factors in pathogenic bacteria. Characterizing the structural components and biosynthetic pathways for these polysaccharides is key to our ability to design vaccines and other preventative therapies that target encapsulated pathogens. Many gramnegative pathogens such as Neisseria meningitidis and Escherichia coli express acidic capsules. The E. coli K15 serotype has been identifed as both an enterotoxigenic and uropathogenic pathogen. Despite its relevance as a disease-causing serotype, the associated capsular polysaccharide remains poorly characterized. We describe in this report the chemical structure of the K15 polysaccharide, based on chemical analysis and nuclear magnetic resonance (NMR) data. The repeating structure of the K15 polysaccharide consists of 4)-α-GlcpNAc-(1→5)-α-KDOp-(2→partially O-acetylated at 3-hydroxyl of GlcNAc. We also report, the organization of the gene cluster responsible for capsule biosynthesis. We identify genes in this cluster that potentially encode an O-acetyltransferase, an N-acetylglucosamine transferase, and a KDO transferase consistent with the structure we report.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Resonant Ultrasonic Spectroscopy: A Modal-Analysis Approach for Additive Manufacturing

Resonant ultrasonic spectroscopy is a methodology capable of measuring a change in modal resonant frequencies of material structures. It encompasses an inversion technique based on the eigen-frequencies of a simple regular sample geometry to estimate the elastic tensor of a solid. Obtaining an accurate and complete set of resonant frequencies is a critical first step in the RUS process. In this paper a variety of techniques to extract and validate material resonances from complicated RUS measurement spectra are developed. Various processing methodologies employing modal analysis techniques are applied to estimate the underlying resonances that lead to the extraction of the elastic coefficients characterizing the specimen under test. A case study of a simple isotropic material (304 SS) is investigated to analyze the algorithms and evaluate their performance

Coal, lignite, and peat↗
DOE OSTI2022

Current limitations of solid-state NMR in carbohydrate and cell wall research

High-resolution investigation of cell wall materials has emerged as an important application of biomolecular solid-state NMR (ssNMR). Multidimensional correlation experiments have become a standard method for obtaining sufficient spectral resolution to determine the polymorphic structure of carbohydrates and address biochemical questions regarding the supramolecular organization of cell walls. Here, using plant cellulose and matrix polysaccharides as examples, we will review how the multifaceted complexity of polysaccharide structure is impeding the resonance assignment process and assess the available biochemical and spectroscopic approaches that could circumvent this barrier. We will emphasize the ineffectiveness of the current methods in reconciling the ever-growing dataset and deriving structural information. We will evaluate the protocols for achieving efficient and homogeneous hyperpolarization across the cell wall material using magic-angle spinning dynamic nuclear polarization (MAS-DNP). Critical questions regarding the line-broadening effects of cell wall molecules at cryogenic temperature and by paramagnetic biradicals will be considered. Finally, the MAS-DNP method will be placed into a broader context with other structural characterization techniques, such as cryo-electron microscopy, to advance ssNMR research in carbohydrate and cell wall biomaterials.

09 BIOMASS FUELS↗
DOE OSTI2020

Many-Body Resonance in a Correlated Topological Kagome Antiferromagnet

We use scanning tunneling microscopy to elucidate the atomically resolved electronic structure in the strongly correlated kagome Weyl antiferromagnet Mn 3 Sn. In stark contrast to its broad single-particle electronic structure, we observe a pronounced resonance with a Fano line shape at the Fermi level resembling the many-body Kondo resonance. We find that this resonance does not arise from the step edges or atomic impurities but the intrinsic kagome lattice. Moreover, the resonance is robust against the perturbation of a vector magnetic field, but broadens substantially with increasing temperature, signaling strongly interacting physics. We show that this resonance can be understood as the result of geometrical frustration and strong correlation based on the kagome lattice Hubbard model. Our results point to the emergent many-body resonance behavior in a topological kagome magnet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Resonant X-ray scattering of biological assemblies

Understanding the relationship between structure and function for biological assemblies can guide identification of new therapeutics, design of biomaterials, and development of biotechnological processes. Resonant X-ray scattering provides a chemically-specific approach to characterize complex biological structures based on anomalous or resonant scattering from a specific element or chemical moiety. Anomalous or resonant diffraction can provide structural details with high atomic resolution, while resonant X-ray scattering can provide structural details with lower resolution through tender or soft X-rays. Furthermore, we review applications, challenges, and opportunities for resonant X-ray scattering in the field of structural biology.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From pole parameters to line shapes and branching ratios

Abstract Resonances are uniquely characterized by their complex pole locations and the corresponding residues. In practice, however, resonances are typically identified experimentally as structures in invariant mass distributions, with branching fractions of resonances determined as ratios of count rates. To make contact between these quantities it is necessary to connect line shapes and resonance parameters. In this work we propose such a connection and illustrate the formalism with detailed studies of the $$\rho (770)$$ ρ ( 770 ) and $$f_0(500)$$ f 0 ( 500 ) resonances. Based on the line shapes inferred from the resonance parameters along these lines, expressions for partial widths and branching ratios are derived and compared to other approaches in the literature.

Physics↗
DOE OSTI2026

Resonance- and Width-aware Parton Shower Evolution and NLO Matching

We introduce a technique for the next-to-leading order accurate simulation of $e^+e^-\to W^+W^-b\bar{b}$ that respects the resonant nature of the process above and near the top-quark pair production threshold. The parton-shower evolution, infrared subtraction and NLO matching account in particular for finite width effects beyond the Breit-Wigner structure considered in resonance-aware approaches. We present first phenomenological results relevant to a potential future electron-positron collider and provide a publicly available simulator based on the ALARIC parton shower and the SHERPA event generator.

Höche, Stefan [Fermilab] (ORCID:0000000213706059)↗
DOE OSTI2023

Quantum spin nematic phase in a square-lattice iridate

Spin nematic is a magnetic analogue of classical liquid crystals, a fourth state of matter exhibiting characteristics of both liquid and solid. Particularly intriguing is a valence-bond spin nematic, in which spins are quantum entangled to form a multipolar order without breaking time-reversal symmetry, but its unambiguous experimental realization remains elusive. Here, in this study, we establish a spin nematic phase in the square-lattice iridate Sr 2 IrO 4 , which approximately realizes a pseudospin one-half Heisenberg antiferromagnet in the strong spin-orbit coupling limit. Upon cooling, the transition into the spin nematic phase at T C approximate to 263 K is marked by a divergence in the static spin quadrupole susceptibility extracted from our Raman spectra and concomitant emergence of a collective mode associated with the spontaneous breaking of rotational symmetries. The quadrupolar order persists in the antiferromagnetic phase below TN approximate to 230 K and becomes directly observable through its interference with the antiferromagnetic order in resonant X-ray diffraction, which allows us to uniquely determine its spatial structure. Further, we find using resonant inelastic X-ray scattering a complete breakdown of coherent magnon excitations at short-wavelength scales, suggesting a many-body quantum entanglement in the antiferromagnetic state. Taken together, our results reveal a quantum order underlying the Neel antiferromagnet that is widely believed to be intimately connected to the mechanism of high-temperature superconductivity. We establish a spin nematic phase in the square-lattice iridate Sr 2 IrO 4 and find a complete breakdown of coherent magnon excitations at short-wavelength scales, suggesting a many-body quantum entanglement in the antiferromagnetic state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗