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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Dynamic dipole polarizabilities of H{sup −} and Ps{sup −} in weakly coupled plasmas

The effects of weakly coupled plasmas on the dynamic dipole polarizabilities of the H{sup −} and Ps{sup −} ions are investigated using highly correlated exponential wave functions. The Debye-Hückel shielding approach of plasma modeling is used to represent weakly coupled plasma environments. In free-atomic cases, results obtained from the present study for H{sup −} are in agreement with the available calculations and results for Ps{sup −} are reported for the first time. Frequency-dependent polarizabilities of H{sup −} and Ps{sup −} as functions of screening parameter are also presented for the first time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

We present a linear-scaling symmetry-adapted perturbation theory (SAPT) method that is based on an atomic orbital (AO) formulation of zeroth-order SAPT (SAPT0). The non-dispersive terms are realized with linear-scaling cost using both the continuous fast multipole method (CFMM) and the linear exchange (LinK) approach for integral contractions as well as our efficient Laplace-based coupled-perturbed self-consistent field method (DL-CPSCF) for evaluating response densities. The reformulation of the dispersion term is based on our linear-scaling AO Møller-Plesset second-order perturbation theory (AO-MP2) method, that uses our recently introduced QQR-type screening [S. A. Maurer, D. S. Lambrecht, J. Kussmann, and C. Ochsenfeld, J. Chem. Phys. 138, 014101 (2013)] for preselecting numerically significant energy contributions. Similar to scaled opposite-spin MP2, we neglect the exchange-dispersion term in SAPT and introduce a scaling factor for the dispersion term, which compensates for the error and at the same time accounts for basis set incompleteness effects and intramonomer correlation. We show in extensive benchmark calculations that the new scaled-dispersion (sd-)SAPT0 approach provides reliable results for small and large interacting systems where the results with a small 6-31G** basis are roughly comparable to supermolecular MP2 calculations in a triple-zeta basis. The performance of our method is demonstrated with timings on cellulose fragments, DNA systems, and cutouts of a protein-ligand complex with up to 1100 atoms on a single computer core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Characterization of a Host-Specific Toxic Activity Produced by Bipolaris cookei , Causal Agent of Target Leaf Spot of Sorghum

Target leaf spot (TLS) of sorghum, caused by the necrotrophic fungus Bipolaris cookei, can cause severe yield loss in many parts of the world. We grew B. cookei in liquid culture and observed that the resulting culture filtrate (CF) was differentially toxic when infiltrated into the leaves of a population of 288 diverse sorghum lines. In this population, we found a significant correlation between high CF sensitivity and susceptibility to TLS. This suggests that the toxin produced in culture may play a role in the pathogenicity of B. cookei in the field. We demonstrated that the toxic activity is light sensitive and, surprisingly, insensitive to pronase, suggesting that it is not proteinaceous. We identified the two sorghum genetic loci most associated with the response to CF in this population. Screening seedlings with B. cookei CF could be a useful approach for prescreening germplasm for TLS resistance.

Plant Sciences↗
DOE OSTI2026

Quantum imaging with positronium-decay-emitted gamma rays

The use of entangled gamma rays from positronium decay for quantum-enhanced imaging of dense materials is demonstrated. Quantum ghost images, where only one of the entangled 511-keV photons interacts with the object, are obtained for tantalum samples of varying density using a 210-ps time-resolution dual detector system and a Na-22 positron source. An analysis comparing both classical and quantum imaging modalities is employed to isolate true 511-keV events from background noise. Image quality is quantitatively assessed using transmission ratios and the Michelson contrast. Quantum-correlated images are found to exhibit superior (up to approximately 1.7x, from 0.49 to 0.83 in the thickest sample measured) contrast compared to classical methods and align well with theoretical expectations. These results suggest that quantum ghost imaging with positronium-based entangled gamma rays could significantly enhance noninvasive imaging of high-density objects, with potential applications in areas such as cargo inspection and security screening.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Asymptotic freedom in solids - A theorem

A cusp theorem is proved that relates the zero-separation value and slope of two-particle position correlation functions in quantum many-body systems with Coulombic interactions. The theorem is independent of the particle type and symmetry of the wave function. Its proof uses only the integral form of the Schroedinger equation and the continuity and exponential decay of the wave function. It is used to derive a sum rule for the electron-gas structure factor and an exact statement about the screening of point charges. Applications to atomic-orbital-based calculations for H2 and metallic H are described.

Carlsson, A. E.↗
NASA NTRS2004

Distributive On-line Processing, Visualization and Analysis System for Gridded Remote Sensing Data

The ability to use data stored in the current Earth Observing System (EOS) archives for studying regional or global phenomena is highly dependent on having a detailed understanding of the data's internal structure and physical implementation. Gaining this understanding and applying it to data reduction is a time- consuming task that must be undertaken before the core investigation can begin. This is an especially difficult challenge when science objectives require users to deal with large multi-sensor data sets that are usually of different formats, structures, and resolutions, for example, when preparing data for input into modeling systems. The NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) has taken a major step towards meeting this challenge by developing an infrastructure with a Web interface that allows users to perform interactive analysis online without downloading any data, the GES-DISC Interactive Online Visualization and Analysis Infrastructure or "Giovanni." Giovanni provides interactive, online, analysis tools for data users to facilitate their research. There have been several instances of this interface created to serve TRMM users, Aerosol scientists, Ocean Color and Agriculture applications users. The first generation of these tools support gridded data only. The user selects geophysical parameters, area of interest, time period; and the system generates an output on screen in a matter of seconds. The currently available output options are: Area plot averaged or accumulated over any available data period for any rectangular area; Time plot time series averaged over any rectangular area; Time plots image view of any longitude-time and latitude-time cross sections; ASCII output for all plot types; Image animation for area plot. In the future, we will add correlation plots, GIS-compatible outputs, etc. This allow user to focus on data content (i.e. science parameters) and eliminate the need for expensive learning, development and processing tasks that are redundantly incurred by an archive's user community. The current implementation utilizes the GrADS-DODS Server (GDS), a stable, secure data server that provides subsetting and analysis services across the Internet for any GrADS-readable dataset. The subsetting capability allows users to retrieve a specified temporal and/or spatial subdomain from a large dataset, eliminating the need to download everything simply to access a small relevant portion of a dataset. The analysis capability allows users to retrieve the results of an operation applied to one or more datasets on the server. In our case, we use this approach to read pre-processed binary files and/or to read and extract the needed parts from HDF or HDF-EOS files. These subsets then serve as inputs into GrADS processing and analysis scripts. It can be used in a wide variety of Earth science applications: climate and weather events study and monitoring; modeling. It can be easily configured for new applications.

Leptoukh, G.↗
DOE OSTI2024

Imaging of dark line defect growth in high-power diode laser cavities using broadband near infrared light emission from the laser cavity

An in situ and nondestructive technique is developed to image the formation and evolution of dark line defects in the cavity of a high-power diode laser. Here, the technique uses broadband near infrared emission that originates in the laser's core layers and enables defects to be imaged with high spatial resolution through the substrate. In particular, it enables defect imaging through the substrate of shorter wavelength lasers, even when the substrate is opaque near the lasing wavelength. The evolution of dark line defects during aging is studied in several devices, with correlations established between the observed characteristics of defect growth and changes in device parameters such as optical power, operating wavelength, threshold current, and slope efficiency. Gradual degradation is found to be associated with dark line defects that slowly propagate from dark spots that are present in the device interior in its fresh (unaged) condition, rather than propagating from spots that are formed during aging, suggesting a strategy to screen fresh devices for expected reliability. This defect growth phenomenon is found to be particularly evident in the dark spots near the output facet.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Magnetic impurities in Kondo insulators: An application to samarium hexaboride

Impurities and defects in Kondo insulators can have an unusual impact on dynamics that blends with effects of intrinsic electron correlations. Such crystal imperfections are difficult to avoid, and their consequences are incompletely understood. In this work, we study magnetic impurities in Kondo insulators via perturbation theory of the s-d Kondo impurity model adapted to small-band-gap insulators. The calculated magnetization and specific heat agree with recent thermodynamic measurements in samarium hexaboride (SmB 6 ). This qualitative agreement supports the physical picture of multichannel Kondo screening of local moments by electrons and holes involving both intrinsic and impurity bands. Specific heat is thermally activated in zero field by Kondo screening through subgap impurity bands and exhibits a characteristic upturn as the temperature is decreased. In contrast, magnetization obtains a dominant quantum correction from partial screening by virtual particle-hole pairs in intrinsic bands. We point out that magnetic impurities could impact de Haas–van Alphen quantum oscillations in SmB6, through the effects of Landau quantization in intrinsic bands on the Kondo screening of impurity moments.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structural and Kinetic Studies of Novel Cytochrome P450 Small-Alkane Hydroxylases

The goals of this project are to investigate (1) the kinetics and stabilities of engineered cytochrome P450 (P450) small alkane hydroxylases and their evolutionary intermediates, (2) the structural basis for catalytic proficiency on small alkanes of these engineered P450s, and (3) the changes in redox control resulting from protein engineering. To reach these goals, we have established new methods for determining the kinetics and stabilities of multicomponent P450s such as CYP153A6. Using these, we were able to determine that CYP153A6 is proficient for hydroxylation of alkanes as small as ethane, an activity that has never been observed previously in any natural P450. To elucidate the structures of the engineered P450s, we obtained x-ray diffraction data for two variants in the P450 PMO (propane monooxygenase) lineage and a preliminary structure for the most evolved variant. This structure shows changes in the substrate binding regions of the enzyme and a reduction in active site volume that are consistent with the observed changes in substrate specificity from fatty acids in the native enzyme to small alkanes in P450 PMO . We also constructed semi-rational designed libraries mutating only residues in the enzyme active site that in one round of mutagenesis and screening produced variants that achieved nearly half of the activity of the most evolved enzymes of the P450 PMO lineage. Finally, we found that changes in redox properties of the laboratory-evolved P450 alkane hydroxylases did not reflect the improvement in their electron transfer efficiency. The heme redox potential remained constant throughout evolution, while activity increased and coupling efficiency improved from 10% to 90%. The lack of correlation between heme redox potential and enzyme activity and coupling efficiency led us to search for other enzyme properties that could be better predictors for activity towards small alkanes, specifically methane. We investigated the oxidation potential of the radical oxidants of various P450s directly using a chemical approach to generate the radical in situ . This resulted in the first report of direct methane to methanol conversion by a heme porphyrin catalyst using the soluble P450 from Mycobacterium sp , CYP153A6.

03 NATURAL GAS↗
DOE OSTI2024

Reconstruction of the 4D beam matrix

The widely used transverse parameters characterizing particle beams are the Twiss parameters. These parameters can be measured experimentally but they do not fully characterize the beam since they do not account for possible correlations in particle distribution between two transverse coordinates. These correlations may occur due to uncompensated magnetic field at the cathode or misalignment of focusing quadrupoles in the transport beamline. We test a novel diagnostic for diagnosing full 4D beam matrix which may be used to identify such imperfections. The diagnostic is based on transporting the beam through the beamline which includes a quadrupole and a skew quadrupole magnets and measuring the resulting 2D beam distribution at the screen downstream. Such a measurement can be viewed as measuring a 2D projection of the 4D distribution. Different settings of the quads provide measurements of different slices of the phase space. The reconstruction of the original beam matrix from a number of measurements is done using machine learning algorithm, which provides a fast and reliable way of reconstruction for an arbitrary configuration of the scanning beamline. In August 2024, we set up the diagnostic beamline to perform a quadrupole scan of the beam. The setup includes a skew quadrupole, a regular quadrupole, and a screen. The images on the screen were post-processed to remove experimental artifacts and enhance contrast by eliminating background noise outside the core of the distribution=. The rms parameters of the distribution were then calculated and used as inputs for the reconstruction algorithm. This algorithm attempts to determine the initial beam matrix that produces expected images on the screen closely matching the observed images across all quadrupole settings. The algorithm found a solution in which the expected rms parameters closely align with the observations. Validation of the results is planned for FY25.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules

Although computational models have been used to predict adsorption of molecules in large libraries of porous adsorbents, previous work of this kind has focused on a small number of molecules as potential adsorbates. In this paper we use molecular simulations to consider the adsorption of a diverse range of molecules in a large collection of metal-organic framework (MOF) materials. Specifically, we obtain 11,304 isotherms from molecular simulations of 24 different adsorbates in 471 MOFs. This information allows us to explore several interesting questions that could not be addressed with previously available data. Here, we introduce highly computationally efficient methods that can predict isotherms for a wide range of adsorbing molecules with far less computation than traditional molecular simulations. By characterizing the 276 binary mixtures defined by the molecules we considered, we show that “privileged” adsorbents exist that are effective for separating many different molecular mixtures. Finally, we show that correlations that have been developed previously to predict molecular solubility in polymers are surprisingly effective in predicting the average properties of molecules adsorbing in MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Designing shape-memory-like microstructures in intercalation materials

During the reversible insertion of ions, lattices in intercalation materials undergo structural transformations. These lattice transformations generate misfit strains and volume changes that, in turn, contribute to the structural decay of intercalation materials and limit their reversible cycling. In this paper, we draw on insights from shape-memory alloys, another class of phase transformation materials, that also undergo large lattice transformations but do so with negligible macroscopic volume changes and internal stresses. We develop a theoretical framework to predict structural transformations in intercalation compounds and identify crystallographic design rules necessary for forming shape-memory-like microstructures in intercalation materials. We use our approach to systematically screen open-source structural databases comprising $n$ > 5000 pairs of intercalation compounds. We identify candidate compounds, such as Li x Mn 2 O 4 (Spinel), Li x Ti 2 (PO 4 ) 3 (NASICON), that approximately satisfy the crystallographic design rules and can be precisely doped to form shape-memory-like microstructures. Throughout, we compare our analytical results with experimental measurements of intercalation compounds. We find a direct correlation between structural transformations, microstructures, and increased capacity retention in these materials. These results, more generally, show that crystallographic designing of intercalation materials could be a novel route to discovering compounds that do not decay with continuous usage.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Note: Ion-induced secondary electron emission from oxidized metal surfaces measured in a particle beam reactor

The secondary electron emission of metals induced by slow ions is characterized in a beam chamber by means of two coaxial semi-cylindrical electrodes with different apertures. The voltages of the outer electrode (screening), inner electrode (collector), and sample holder (target) were set independently in order to measure the effective yield of potential and kinetic electron emissions during ion bombardment. Aluminum samples were exposed to quantified beams of argon ions up to 2000 eV and to oxygen atoms and molecules in order to mimic the plasma-surface interactions on metallic targets during reactive sputtering. The variation of electron emission yield was correlated to the ion energy and to the oxidation state of Al surfaces. This system provides reliable measurements of the electron yields in real time and is of great utility to explore the fundamental surface processes during target poisoning occurring in reactive magnetron sputtering applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1986

Nonlocal screening in metal surfaces

Due to the effect of the nonuniform environment on the static screening of the Coulomb potential, the local-density approximation for the particle-hole interaction is found to be inadequate to determine the surface energy of simple metals. Use of the same set of single-particle states, and thus the same one-body density and the same work function, has eliminated the single-electron states in favor of the structure of the short-ranged correlations as the basis of this effect. A posteriori simplifications of the Fermi hypernetted-chain theory may be found to allow the same calculational accuracy with simpler computational tools.

Krotscheck, E.↗
DOE OSTI2017

Interfacial Charge Engineering in Ferroelectric-Controlled Mott Transistors

Heteroepitaxial coupling at complex oxide interfaces introduces a powerful tool for engineering the charge degree of freedom in strongly correlated materials, which can be utilized to achieve tailored functionalities that are inaccessible in the bulk form. In this work, the charge-transfer effect between two strongly correlated oxides, Sm 0.5 Nd 0.5 NiO 3 (SNNO) and La 0.67 Sr 0.33 MnO 3 (LSMO), is exploited to realize a giant enhancement of the ferroelectric field effect in a prototype Mott field-effect transistor. By switching the polarization field of a ferroelectric Pb(Zr,Ti)O 3 (PZT) gate, nonvolatile resistance modulation in the Mott transistors with single-layer SNNO and bilayer SNNO/LSMO channels is induced. For the same channel thickness, the bilayer channels exhibit up to two orders of magnitude higher resistance-switching ratio at 300 K, which is attributed to the intricate interplay between the charge screening at the PZT/SNNO interface and the charge transfer at the SNNO/LSMO interface. X-ray absorption spectroscopy and X-ray photoelectron spectroscopy studies of SNNO/LSMO heterostructures reveal about 0.1 electron per 2D unit cell transferred between the interfacial Mn and Ni layers, which is corroborated by first-principles density functional theory calculations. The study points to an effective strategy to design functional complex oxide interfaces for developing high-performance nanoelectronic and spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum Quench Dynamics–Crossover Phenomena in Nonequilibrium Correlated Quantum Systems (Final Technical Report)

In this project we have developed analytical and numerical tools to study the interplay between interactions, dimensionality, fluctuations and disorder in quantum impurity systems. We have studied the transient dynamics following a quench, i.e. the sudden change in a control variable of the model Hamiltonian, which offers a unique way to examine the system’s spatial, temporal and energetic structure. Specifically, we have investigated how crossover scales, i.e. given by Kondo couplings, are affected by disorder. We have addressed a wide range of phenomena, such as the effects of static disorder on dynamical screening of magnetic impurities, and the influence of a fully time-fluctuating bath environment on the dephasing of system qubits. We have found that many of these systems exhibit fascinating counterintuitive behavior, such as e.g. the possibility of asymptotic unitary time evolution in specifically conditioned system-bath Hamiltonians. From a technical point of view, we have developed a supersymmetric formalism to analyze scaling functions of disordered quantum impurity spin chains, we generalized the strong-coupling real-space renormalization group method to probe the quench dynamics of higher-dimensional quantum impurity systems, and we devised a master equation approach that included the effects of a fully fluctuating environment. This way, we have addressed a very broad spectrum of transient phenomena in quantum impurity systems, with disorder ranging from the quenched to the annealed limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

General Structure–Reactivity Relationship for Oxygen on Transition-Metal Oxides

Despite many recent developments in designing and screening catalysts for improved performance, transition-metal oxides continue to prove to be challenging due to the myriad inherent complexities of the systems and the possible morphologies that they can exhibit. Herein we propose a structural descriptor, the adjusted coordination number (ACN), which can generalize the reactivity of the oxygen sites over the many possible surface facets and defects of a transition-metal oxide. We demonstrate the strong correlation of this geometric descriptor with the electronic and energetic properties of the active sites on five facets of four transition-metal oxides. We then use the structural descriptor to predict C–H activation energies to show the great potential of using ACN for the prediction of catalytic performance. This study presents a first look into quantifying the relation between active site structure and reactivity of transition-metal-oxide catalysts.

Fung, Victor↗
DOE OSTI2015

Tunable electronic correlation effects in nanotube-light interactions

Electronic many-body correlation effects in one-dimensional (1D) systems such as carbon nanotubes have been predicted to strongly modify the nature of photoexcited states. In this work we directly probe this effect using broadband elastic light scattering from individual suspended carbon nanotubes under electrostatic gating conditions. We observe significant shifts in optical transition energies, as well as line broadening, as the carrier density is increased. These effects demonstrate the role of screening of many-body electronic interactions on the different length scales, a feature inherent to quasi-1D systems. Our findings further demonstrate the possibility of electrical tuning of optical transitions and provide a basis for understanding of various optical phenomena in carbon nanotubes and other quasi-1D systems in the presence of charge carrier doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗