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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Specific Ion Effects in Lanthanide–Amphiphile Structures at the Air–Water Interface and Their Implications for Selective Separation

The use of surfactants to attract dissolved ions to water surfaces and interfaces is an essential step in both solvent-based and solvent-free separation processes. Here, we have studied the interactions of lanthanide ions in the aqueous subphase with monolayers of dihexadecyl phosphate at air–water interfaces. With heavier lanthanides (atomic number Z ≥ 65) in the subphase, the floating layer can be compressed to an area/molecule of about half the molecular cross section, indicating bilayer formation. X-ray fluorescence and reflectivity data support this conclusion. In the presence of lighter lanthanides (Z < 65), only monolayers are observed. Subphase-concentration-dependent studies using Er 3+ (heavier) and Nd 3+ (lighter) lanthanides show a stepwise progression, with ions attaching to the monolayer only when the solution concentration is >3 × 10 –7 M. Above ~10 –5 M, bilayers form but only in the presence of the heavier lanthanide. Grazing incidence X-ray diffraction shows evidence of lateral ion–ion correlations in the bilayer structure but not in monolayers. Explicit solvent all-atom molecular dynamics simulations confirm the elevated ion–ion correlation in the bilayer system. This bilayer structure isolates heavier lanthanides but not lighter lanthanides from an aqueous solution and is therefore a potential mechanism for the selective separation of heavier lanthanides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Towards Resolving the Spatial Metabolome with Unambiguous Molecular Annotations in Complex Biological Systems by Coupling Mass Spectrometry Imaging with Structures for Lossless Ion Manipulations

We demonstrate the coupling of liquid extraction surface analysis (LESA) to structures for lossless ion manipulations in conjunction with serpentine ultralong path with extending routing (SLIM SUPER) ion mobility-mass spectrometry (IM-MS) for the unambiguous annotation of important isomeric glycoforms in carbon-fixing communities. A major bottleneck of current mass spectrometry imaging (MSI) methods is their inability to accurately and confidently delineate amongst isomers within a single probing area. Our methodology provides gains in both sensitivity and IM resolution, while simultaneously gaining insight on the spatial distribution of these biological isomers in a mixed organism composed of moss, cyanobacteria and fungus. We envision this methodology will be broadly applicable to other mass spectrometry imaging modalities and invaluable in multiplexed, untargeted, analyses of a single probing location.

Nagy, Gabe↗
DOE OSTI2019

Local structure of Ni 80 X 20 (X: Cr, Mn, Pd) solid-solution alloys and its response to ion irradiation

In this work, the local structure of Ni 80 X 20 (X: Cr, Mn, Pd) solid-solution alloys was investigated with x-ray absorption and total scattering x-ray diffraction methods. Atomic pair distribution function (PDF) analysis indicated that the local lattice distortion is strongly relevant to the atomic size mismatch, and the local lattice distortion in Ni80Pd20 alloy is obviously larger than that in other solid-solution alloys. The bond length of different atomic pairs was derived from the fitting of extended x-ray absorption fine structure spectra. Quantitative analysis of the local bonding environment in Ni 80 Cr 20 during Ni ion irradiation suggested that Cr atoms tend to form clusters in Ni 80 Cr 20 with the increase of ion dose.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structural transformation in Ge x S 100–x (10 ≤ x ≤ 40) network glasses: Structural varieties in short-range, medium-range, and nanoscopic scale

Precise x-ray diffraction measurements using high-energy x rays of synchrotron radiation and systematic Raman scattering measurements were carried out for Ge x S 100–x (10 ≤ x ≤ 40) network glasses. The structural models of the network glasses were proposed based on the results. In the stoichiometric composition Ge 33 S 67 , GeS 4 tetrahedral units are connected forming either corner-sharing or edge-sharing structures. In the S-rich glasses, S atoms are inserted between two neighboring GeS 4 tetrahedra, resulting in a flexible floppy network. In a much more S-rich region, some S 8 ring molecules are isolated from the network, and assemble to form a crystal in nanoscopic scale. In this respect, Ge 10 S 90 samples are regarded as crystallized glasses. In the Ge-rich region, the GeS 4 tetrahedra are connected with bridging Ge atoms. The connection makes a new rigid network. Furthermore, the bridging Ge-S bond is weaker than the intratetrahedron bond, and this leads to drastic changes in the optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quasiparticle self-consistent GW band structures and phase transitions of LiAlO 2 in tetrahedrally and octahedrally coordinated structures

In this work, a first-principles computational study is presented of various phases of LiAlO 2 . The relative total energies and equations of state of the α, β, and γ phases are determined after structural relaxation of each phase. The β and γ tetrahedral phases are found to be very close in energy and lattice volume with the γ phase having the lowest energy. The octahedral α phase is a high-pressure phase and the transition pressure from the γ and β phases to α is determined to be about 1 GPa. The electronic band structures of each phase at their own equilibrium volume are determined using the quasiparticle self-consistent (QS) GW method as well as using the 0.8 Σ approach in which the QS GW self-energy is reduced by a factor of 0.8 to correct for the underscreening of W in QS GW. The effective masses of the band edges and the nature of the band gaps are presented. The lowest energy γ phase is found to have a pseudodirect gap of 7.69 eV. The gap is direct at Γ but corresponds to a dipole forbidden transition. The imaginary part of the dielectric function and the absorption coefficient are calculated in the long-wavelength limit and the random phase approximation, without local field or electron-hole interaction effects for each phase, and their anisotropies are discussed. Si doping on the Al site is investigated as a possible n-type dopant in γ-LiAlO 2 using a 128-atom supercell corresponding to 3.125% Si on the Al sublattice in the generalized gradient approximation and a smaller 16-atom cell with 25% Si in the QS GW approximation. The Si is found to significantly perturb the conduction band and lower the gap but a clearly separated deep donor defect level is not found. However, the donor binding energy is still expected to be relatively deep, on the order of a few tenths eV in the hydrogenic effective mass approximation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Study of the structure, structural transition, interface model, and magnetic moments of CrN grown on MgO(001) by molecular beam epitaxy

Structural phase transition is studied in high quality CrN thin films grown by molecular beam epitaxy on MgO(001) substrates. Cross-sectional transmission electron microscopy and x-ray diffraction reveal that the epitaxial relationship between CrN film and MgO substrate is [100] CrN /[100] MgO , [110] CrN /[110] MgO , and [001] CrN /[001] MgO . The films show tensile strain/compression at the CrN/MgO(001) interface, which relaxes gradually with the film growth. Temperature dependent x-ray diffraction measurements show a first-order structural phase transition. In addition to the experimental measurements, first-principles theoretical calculations have been carried out for finding a stable model for the CrN/MgO interface. Furthermore, these calculations determine two possible models for the interface, where a monolayer of chromium oxide is formed between the CrN and MgO layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Structural genomics of bacterial drug targets: Application of a high-throughput pipeline to solve 58 protein structures from pathogenic and related bacteria

Antibiotic resistance remains a leading cause of severe infections worldwide. Small changes in protein sequence can impact antibiotic efficacy. Here, we report deposition of 58 X-ray crystal structures of bacterial proteins that are known targets for antibiotics, which expands knowledge of structural variation to support future antibiotic discovery or modifications.

PDB↗
DOE OSTI2021

Electronic structure and dynamics of confined atoms

Confined atomic systems are of great importance owing a multitude of possible applications in various areas of science and technology. Of particular interest are atoms encaged in the C 60 molecule, A@C 60 , since the near-spherical symmetry of C 60 simplifies theoretical studies, and the stability of C 60 renders it amenable to experimental examination. Herein a review of investigations of the electronic structure and dynamics of A@C 60 is presented in this manuscript focusing on developments in the last decade. Addressed mainly are how the confinement affects electronic structure properties such as ionization potentials, localization of atomic electrons, Shannon entropy, correlation effects, relativistic interactions, and others. In the area of dynamics, photoionization and e-A@C 60 scattering are reviewed and summarized, and the major effects of confinement on the dynamical properties, e.g., confinement resonances, hybridization, Wigner time delay, are delineated.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2018

Quantifying Boreal Forest Structure and Composition Using UAV Structure from Motion

The vast extent and inaccessibility of boreal forest ecosystems are barriers to routine monitoring of forest structure and composition. In this research, we bridge the scale gap between intensive but sparse plot measurements and extensive remote sensing studies by collecting forest inventory variables at the plot scale using an unmanned aerial vehicle (UAV) and a structure from motion (SfM) approach. At 20 Forest Inventory and Analysis (FIA) subplots in interior Alaska, we acquired overlapping imagery and generated dense, 3D, RGB (red, green, blue) point clouds. We used these data to model forest type at the individual crown scale as well as subplot-scale tree density (TD), basal area (BA), and aboveground biomass (AGB). We achieved 85% cross-validation accuracy for five species at the crown level. Classification accuracy was maximized using three variables representing crown height, form, and color. Consistent with previous UAV-based studies, SfM point cloud data generated robust models of TD (r(sup 2) = 0.91), BA (r(sup 2) = 0.79), and AGB (r(sup 2) = 0.92), using a mix of plot- and crown-scale information. Precise estimation of TD required either segment counts or species information to differentiate black spruce from mixed white spruce plots. The accuracy of species-specific estimates of TD, BA, and AGB at the plot scale was somewhat variable, ranging from accurate estimates of black spruce TD (+/−1%) and aspen BA (−2%) to misallocation of aspen AGB (+118%) and white spruce AGB (−50%). These results convey the potential utility of SfM data for forest type discrimination in FIA plots and the remaining challenges to develop classification approaches for species-specific estimates at the plot scale that are more robust to segmentation error.

aboveground biomass↗
DOE OSTI2021

Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag 2 SrSiS 4 and Ag 2 SrGeS 4

Quaternary chalcogenide materials have long been a source of semiconductors for optoelectronic applications. Recent studies on the I2-II-IV-X4 (I = Ag, Cu, Li; II = Ba, Sr, Eu, Pb; IV = Si, Ge, Sn; X = S, Se) materials have shown particular versatility and promise among these compounds. These semiconductors take advantage of a diverse bonding scheme and chemical differences among cations to target a degree of anti-site defect resistance. Within this set of compounds, the materials containing both Ag and Sr have not been experimentally studied and leave a gap in the full understanding of the family. Here, we have synthesized powders and single crystals of two Ag- and Sr-containing compounds, Ag 2 SrSiS 4 and Ag 2 SrGeS 4 , each found to form in the tetragonal I4¯2m structure of Ag 2 BaGeS 4 . During the synthesis targeting the title compounds, two additional materials, Ag 2 Sr 3 Si 2 S 8 and Ag 2 Sr 3 Ge 2 S 8 , have also been identified. Furthermore, these cubic compounds represent impurity phases during the synthesis of Ag 2 SrSiS 4 and Ag 2 SrGeS 4 . We show through hybrid density functional theory calculations that Ag 2 SrSiS 4 and Ag 2 SrGeS 4 have highly dispersive band edge states and indirect band gaps, experimentally measured as 2.08(1) and 1.73(2) eV, respectively. Second-harmonic generation measurements on Ag 2 SrSiS 4 and Ag 2 SrGeS 4 powders show frequency doubling capabilities in the near-infrared range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structural Manipulation of Phase Transitions by Self‐Induced Strain in Geometrically Confined Thin Films

Strain engineering is a well-known method often used to tune material properties in thin films. The most studied sources of strain are lattice mismatch and differential thermal contraction between the substrate and film. However, in materials which undergo a structural phase transition (SPT), a third and often overlooked source of strain may play a very significant role. If the substrate confines the area of the film, the SPT may induce stress which changes the evolution of the transition. This is a 2D analog of the isochoric phase transition between water and ice, where the freezing point drops below 0 °C. To illustrate this, the prototypical Mott insulator V 2 O 3 which has an SPT coupled to a metal–insulator transition is used to show how self-induced strain can drastically alter structural and electronic properties. This effect provides an elegant approach for mapping the phase diagram of the SPT and the transitions coupled to it. Moreover, the magnitude of self-straining is tunable by modifying the substrate morphology. Furthermore, this effect may be important for numerous materials which exhibit an SPT and are subjected to geometrical constraints.

Kalcheim, Yoav↗
DOE OSTI2018

Hollow‐Structured Materials for Thermal Insulation

Abstract Heating and cooling represent a significant portion of overall energy consumption of our society. Due to the diffusive nature of thermal energy, thermal insulation is critical for energy management to reduce energy waste and improve energy efficiency. Thermal insulation relies on the reduction of thermal conductivity of appropriate materials that are engineerable in compositions and structures. Hollow‐structured materials (HSMs) show a great promise in thermal insulation since the existence of high‐density gaseous voids breaks the continuity of heat‐transport pathways in the HSMs to lower their thermal conductivities efficiently. Herein, a timely overview of the recent progress in developing HSMs for thermal insulation is presented, with the focus on summarizing the strategies for creating gaseous voids in solid materials and thus synthesizing various HSMs. Systematic analysis of the documented results reveals the relationship of thermal conductivities of the HSMs and the size and density of voids, i.e., reducing the void size below ≈350 nm is more favorable to decrease the thermal conductivity of the HSMs because of the possible confinement effect originated from the nanometer‐sized voids. The challenges and promises of the HSMs faced in future research are also discussed.

Hu, Feng↗
DOE OSTI2020

Impact of Individual Structural Defects in GaAs Solar Cells: A Correlative and In Operando Investigation of Signatures, Structures, and Effects

Defects usually degrade device performance. Thus, many techniques and effort are devoted to studying semiconductor defects. However, it is rarely known: i) how individual defects affect device performance; ii) how the impact depends on the device operating conditions; iii) how the impact varies from one defect to another; and iv) how these variations are correlated to the microscopic-scale defect structure. To address these crucial questions, an array of correlative and spatially resolved techniques, including electroluminescence, photoluminescence, Raman, I–V characteristics, and high-resolution electron microscopy, are used to characterize dislocation defects in GaAs solar cells. Significantly, the study is carried out in a series mode and in operando. This approach provides quantitative and definitive correlation between the atomistic structure of defects and their explicit effects on device performance, thus giving unprecedented insight into defect physics.

dislocation defects↗