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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Band Anticrossing in Highly Mismatched Compound Semiconductor Alloys

Compound semiconductor alloys in which metallic anions are partially replaced with more electronegative isoelectronic atoms have recently attracted significant attention. Group IIIN(x)V(1-x), alloys with a small amount of the electronegative N substituting more metallic column V elements has been the most extensively studied class of such Highly Mismatched Alloys (HMAs). We have shown that many of the unusual properties of the IIIN(x),V(1-x) alloys can be well explained by the Band Anticrossing (BAC) model that describes the electronic structure in terms of an interaction between highly localized levels of substitutional N and the extended states of the host semiconductor matrix. Most recently the BAC model has been also used to explain similar modifications of the electronic band structure observed in Te-rich ZnS(x)Te(l-x) and ZnSe(Y)Te(1-y) alloys. To date studies of HMAs have been limited to materials with relatively small concentrations of highly electronegative atoms. Here we report investigations of the electronic structure of ZnSe(y)Te(1-y) alloys in the entire composition range, 0 less than or equal to y less than or equal to 1. The samples used in this study are bulk ZnSe(y)Te(1-y) crystals grown by either a modified Bridgman method or by physical vapor transport. Photomodulated reflection (PR) spectroscopy was used to measure the composition dependence of optical transitions from the valence band edge and from the spin-orbit split off band to the conduction band. The pressure dependence of the band gap was measured using optical absorption in a diamond anvil cell. We find that the energy of the spin-orbit split off valence band edge does not depend on composition and is located at about 3 eV below the conduction band edge of ZnSe. On the Te-rich side the pressure and the composition dependence of the optical transitions are well explained by the BAC model which describes the downward shift of the conduction band edge in terms of the interaction between localized Se states and the conduction band. On the other hand we show that the large band gap reduction observed on the Se-rich side of the alloy system is a result of an interaction between the localized Te level and the valence bands. This interaction leads to the formation of a Te-like valence band edge that strongly interacts with the light hole valence band. Calculations based on a modified k p model account for the reduction of the band gap and the large increase of the spin-orbit splitting observed in Se-rich ZnSe(y)Te(l-y) alloys. We will also discuss the importance of these new results for understanding of the electronic structure and band offsets in other highly mismatched alloy systems.

Yu, Kin Man↗
DOE OSTI2018

The Influential Role of Sociocultural Feedbacks on Community-Managed Irrigation System Behaviors During times of Water Stress

Sociohydrological studies use interdisciplinary approaches to explore the complex interactions between physical and social water systems and increase our understanding of emergent and paradoxical system behaviors. The dynamics of community values and social cohesion, however, have received little attention in modeling studies due to quantification challenges. Social structures associated with community-managed irrigation systems around the world, in particular, reflect these communities' experiences with a multitude of natural and social shocks. Using the Valdez acequia (a communally-managed irrigation community in northern New Mexico) as a simulation case study, we evaluate the impact of that community's social structure in governing its responses to water availability stresses posed by climate change. Specifically, a system dynamics model (developed using insights from community stakeholders and multiple disciplines that captures biophysical, socioeconomic, and sociocultural dynamics of acequia systems) was used to generate counterfactual trajectories to explore how the community would behave with streamflow conditions expected under climate change. We found that earlier peak flows, combined with adaptive measures of shifting crop selection, allowed for greater production of higher value crops and fewer people leaving the acequia. The economic benefits were lost, however, if downstream water pressures increased. Even with significant reductions in agricultural profitability, feedbacks associated with community cohesion buffered the community's population and land parcel sizes from more detrimental impacts, indicating the community's resilience under natural and social stresses. In conclusion, continued exploration of social structures is warranted to better understand these systems' responses to stress and identify possible leverage points for strengthening community resilience.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2007

Air Coupled Acoustic Thermography (ACAT) Inspection Technique

The scope of this effort is to determine the viability of a new heating technique using a noncontact acoustic excitation source. Because of low coupling between air and the structure, a synchronous detection method is employed. Any reduction in the out of plane stiffness improves the acoustic coupling efficiency and as a result, defective areas have an increase in temperature relative to the surrounding area. Hence a new measurement system, based on air-coupled acoustic energy and synchronous detection is presented. An analytical model of a clamped circular plate is given, experimentally tested, and verified. Repeatability confirms the technique with a measurement uncertainty of plus or minus 6.2 percent. The range of frequencies used was 800-2,000 Hertz. Acoustic excitation and consequent thermal detection of flaws in a helicopter blade is examined and results indicate that air coupled acoustic excitation enables the detection of core damage in sandwich honeycomb structures.

Zalameda, Joseph↗
NASA NTRS1984

A modal reduction method for use with nonlinear simulations of flexible multibody spacecraft

This paper presents a modal truncation method that can be used to prepare the structural flexibility data required as input to flexible, multibody spacecraft simulation programs. The method allows one to truncate the structural models of each flexible body in the system such that the assembled system is free of undesired high frequency system modes. This truncation method enables reasonable simulation costs to be incurred while maintaining dynamic simulation fidelity in the frequency range of interest. A simple one-dimensional example is presented which provides a physical interpretation of the method's workings. In addition, results are presented from the application of the method to a complex spacecraft.

Macala, G. A.↗
DOE OSTI2021

Davis Computational Spectroscopy Workflow—From Structure to Spectra

Here, we describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting from the atomic simulation environment (ASE) as an interface, we demonstrate the use of a selection of calculators, including density functional theory (DFT) and density functional tight binding (DFTB), to optimize the structures and calculate interatomic force constants. We present the use of our workflow to compute the phonon frequencies and eigenvectors, which are required to accurately simulate the INS spectra in crystalline solids like diamond and graphite as well as molecular solids like rubrene. We have also implemented a machine-learning force field based on Chebyshev polynomials called the Chebyshev interaction model for efficient simulation (ChIMES) to improve the accuracy of the DFTB simulations. We then explore the transferability of our DFTB/ChIMES models by comparing simulations derived from different training sets. We show that DFTB/ChIMES demonstrates ~100× reduction in computational expense while retaining most of the accuracy of DFT as well as yielding high accuracy for different materials outside of our training sets. The DFTB/ChIMES method within the workflow expands the possibilities to use simulations to accurately predict materials properties of increasingly complex structures that would be unfeasible with ab initio methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Band Anticrossing in Highly Mismatched Compound Semiconductor Alloys

Compound semiconductor alloys in which metallic anions are partially replaced with more electronegative isoelectronic atoms have recently attracted significant attention. Group IIIN(sub x)V(sub 1-x) alloys with a small amount of the electronegative N substituting more metallic column V elements has been the most extensively studied class of such Highly Mismatched Alloys (HMAs). We have shown that many of the unusual properties of the IIIN(sub x)V(sub 1-x) alloys can be well explained by the Band Anticrossing (BAC) model that describes the electronic structure in terms of an interaction between highly localized levels of substitutional N and the extended states of the host semiconductor matrix. Most recently the BAC model has been also used to explain similar modifications of the electronic band structure observed in Te-rich ZnS(sub x)Te(sub 1-x) and ZnSe(sub y)Te(sub 1-y) alloys. To date studies of HMAs have been limited to materials with relatively small concentrations of highly electronegative atoms. Here we report investigations of the electronic structure of ZnSe(sub y)Te(sub 1-y) alloys in the entire composition range, y between 0 and 1. The samples used in this study are bulk ZnSe(sub y)Te(sub 1-y) crystals grown by either a modified Bridgman method or by physical vapor transport. Photomodulated reflection (PR) spectroscopy was used to measure the composition dependence of optical transitions from the valence band edge and from the spin-orbit split off band to the conduction band. The pressure dependence of the band gap was measured using optical absorption in a diamond anvil cell. We find that the energy of the spin-orbit split off valence band edge does not depend on composition and is located at about 3 eV below the conduction band edge of ZnSe. On the Te-rich side the pressure and the composition dependence of the optical transitions are well explained by the BAC model which describes the downward shift of the conduction band edge in terms of the interaction between localized Se states and the conduction band. On the other hand we show that the large band gap reduction observed on the Se-rich side of the alloy system is a result of an interaction between the localized Te level and the valence bands. This interaction leads to the formation of a Te-like valence band edge that strongly interacts with the light hole valence band. Calculations based on a modified k(sup dot)p model account for the reduction of the band gap and the large increase of the spin-orbit splitting observed in Se-rich ZnSe(sub y)Te(sub 1-y) alloys. We will also discuss the importance of these new results for understanding of the electronic structure and band offsets in other highly mismatched alloy systems.

Yu, Kin Man↗
NASA NTRS2004

Role of microbes in the smectite-to-illite reaction

Temperature, pressure, and time have been thought to control the smectite-to-illite (S-I) reaction, an important diagenetic process used for petroleum exploration. We demonstrated that microorganisms can promote the S-I reaction by dissolving smectite through reduction of structural Fe(III) at room temperature and 1 atmosphere within 14 days. This reaction typically requires conditions of 300 degrees to 350 degrees C, 100 megapascals, and 4 to 5 months in the absence of microbial activity. These results challenge the conventional concept of the S-I reaction and of reaction kinetic models.

Minerals/chemistry/metabolism↗
DOE OSTI2024

When Photoelectrons Meet Gas Molecules: Determining the Role of Inelastic Scattering in Ambient Pressure X-ray Photoelectron Spectroscopy

Inelastic photoelectron scattering (IPES) by gas molecules, a critical phenomenon observed in ambient pressure X-ray photoelectron spectroscopy (APXPS), complicates spectral interpretation due to kinetic energy loss in the primary spectrum and the appearance of additional features at higher binding energies. In this study, we systematically investigate IPES in various gas environments using APXPS, providing detailed insights into interactions between photoelectrons emitted from solid surfaces and surrounding gas molecules. Corelevel XPS spectra of Au, Ag, Zn, and Cu metals were recorded over a wide kinetic energy range in the presence of CO 2 , N 2 , Ar, and H 2 gases, demonstrating the universal nature of IPES across different systems. Additionally, we analyzed spectra of scattering effects induced by gas-phase interactions without metal solids. In two reported CO 2 -reduction systems (p-GaN/ Au/Cu and p-Si/TaO x /Cu), we elucidated that IPES is independent of the composition, structure, or size of the solid materials. Using metal foil platforms, we further developed an analytical model to extract electron excitation cross sections of gas molecules. These findings enhance our understanding of IPES mechanisms and enable the predictions of IPES structures in other solid–gas systems, providing a valuable reference for future APXPS studies and improving the accuracy of spectral analysis in gas-rich catalytic interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The Enzymatic and Structural Basis for Inhibition of Echinococcus granulosus Thioredoxin Glutathione Reductase by Gold(I)

Aims: New drugs are needed to treat flatworm infections that cause severe human diseases such as schistosomiasis. The unique flatworm enzyme thioredoxin glutathione reductase (TGR), structurally different from the human enzyme, is a key drug target. Structural studies of the flatworm Echinococcus granulosus TGR, free and complexed with AuI-MPO, a novel gold inhibitor, together with inhibition assays were performed. Results: AuI-MPO is a potent TGR inhibitor that achieves 75% inhibition at a 1:1 TGR:Au ratio and efficiently kills E. granulosus in vitro. The structures revealed salient insights: (i) unique monomer–monomer interactions, (ii) distinct binding sites for thioredoxin and the glutaredoxin (Grx) domain, (iii) a single glutathione disulfide reduction site in the Grx domain, (iv) rotation of the Grx domain toward the Sec-containing redox active site, and (v) a single gold atom bound to Cys519 and Cys573 in the AuI-TGR complex. Structural modeling suggests that these residues are involved in the stabilization of the Sec-containing C-terminus. Consistently, Cys→Ser mutations in these residues decreased TGR activities. Mass spectroscopy confirmed these cysteines are the primary binding site. Innovation: The identification of a primary site for gold binding and the structural model provide a basis for gold compound optimization through scaffold adjustments. Conclusions: The structural study revealed that TGR functions are achieved not only through a mobile Sec-containing redox center but also by rotation of the Grx domain and distinct binding sites for Grx domain and thioredoxin. The conserved Cys519 and Cys573 residues targeted by gold assist catalysis through stabilization of the Sec-containing redox center. Antioxid. Redox Signal. 27, 1491–1504.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Exploration of the Electronic and Catalytic Properties of [Co 5 MS 8 (PEt 3 ) 5 ] 1+ Nanoclusters: A Computational Study

Recent studies have demonstrated the relative stability of undercoordinated hexanuclear cobalt sulfide nanoclusters (NCs) with different charge states. Considering that these small metal NCs have atomically precise structures and high reactivity due to the open shell of the transition metals, and provide selectivity toward ligand loss, they are a vital model for catalysis. In this paper, the electronic structures of these NCs are investigated. These NCs are then used as the reference state to analyze the catalytic properties with respect to hydrogen evolution reaction (HER) and CO 2 reduction (CO 2 R). Further, to understand the effect of heteroatom incorporation, the geometry and reactivity of ten different metal dopants are analyzed. This work shows that the type of metal incorporation greatly affects the electronic structure and formation energies for ligand binding and catalysis. Particularly, the d-orbital occupancy in the cobalt atoms remains largely unchanged, while the heteroatom greatly influences the reactivity of the undercoordinated NCs. Most notably, this work highlights that transition metals in [Co 5 MS 8 (PEt 3 ) 5 ] 1+ NCs would competitively prefer electrochemical adsorption of H over COOH, while the main group metals prefer COOH adsorption.

catalysis↗
NASA NTRS1983

The properties of coronal voids

Skylab coronagraph observations of the outer solar corona have revealed dark, ray-like structures whose identification as a true coronal phenomenon rather than a subtle photographic effect is presently undertaken. Photometric analysis indicates that these features represent a reduction of 5% in coronal radiance, and the use of a previously developed model of the coronal electron component allows the specification of void electron densities over a 2.5-4.5 solar radius range. Projection of the phenomena onto synoptic surface maps indicates a close relationship with filaments and neutral lines, and a potentially significant temporal correlation between void formation and the formation of the underlying prominence is noted.

Macqueen, R. M.↗
NASA NTRS1986

Recent trends in rotary-wing aeroelasticity

The purpose of this paper is to survey the principal developments which have occurred in the field of rotary-wing aeroelasticity during the past five year period. This period has been one of considerable activity and approximately one hundred papers have been published on this topic. To facilitate this review the field has been divided into a number of areas in which concentrated research activity has taken place. The main areas in which recent research is reviewed are: (1) structural modeling; (2) aerodynamic modeling; (3) aeroelastic problem formulation using automated or computerized methods; (4) aeroelastic analyses in forward flight; (5) coupled rotor/fuselage analyses; (6) active controls and their application to aeroelastic response and stability; (7) application of structural optimization to vibration reduction; and (8) aeroelastic analysis and testing of special configurations. These areas are reviewed with different levels of detail and some useful observations regarding potentially rewarding areas of future research are made.

Friedmann, Peretz P.↗
NASA NTRS2016

Boeing Smart Rotor Full-scale Wind Tunnel Test Data Report

A full-scale helicopter smart material actuated rotor technology (SMART) rotor test was conducted in the USAF National Full-Scale Aerodynamics Complex 40- by 80-Foot Wind Tunnel at NASA Ames. The SMART rotor system is a five-bladed MD 902 bearingless rotor with active trailing-edge flaps. The flaps are actuated using piezoelectric actuators. Rotor performance, structural loads, and acoustic data were obtained over a wide range of rotor shaft angles of attack, thrust, and airspeeds. The primary test objective was to acquire unique validation data for the high-performance computing analyses developed under the Defense Advanced Research Project Agency (DARPA) Helicopter Quieting Program (HQP). Other research objectives included quantifying the ability of the on-blade flaps to achieve vibration reduction, rotor smoothing, and performance improvements. This data set of rotor performance and structural loads can be used for analytical and experimental comparison studies with other full-scale rotor systems and for analytical validation of computer simulation models. The purpose of this final data report is to document a comprehensive, highquality data set that includes only data points where the flap was actively controlled and each of the five flaps behaved in a similar manner.

Full-Scale Wind Tunnel↗
NASA NTRS2014

To the Bone: Spaceflight and the Skeletal System

During spaceflight, astronauts experience weightlessness and are exposed to novel types of radiation. These environmental conditions may contribute to bone loss and reduction of structural integrity of the skeleton, which have negative implications for long-duration missions. The aim of this talk is to provide an overview of skeletal changes observed both in astronauts and in ground-based models of spaceflight, focusing on the fundamental biology and the prevention of deleterious skeletal changes.

Alwood, Joshua↗
DOE OSTI2015

Effects of residual hydrogen in sputtering atmosphere on structures and properties of amorphous In-Ga-Zn-O thin films

We investigated the effects of residual hydrogen in sputtering atmosphere on subgap states and carrier transport in amorphous In-Ga-Zn-O (a-IGZO) using two sputtering systems with different base pressures of ∼10{sup −4} and 10{sup −7 }Pa (standard (STD) and ultrahigh vacuum (UHV) sputtering, respectively), which produce a-IGZO films with impurity hydrogen contents at the orders of 10{sup 20} and 10{sup 19 }cm{sup −3}, respectively. Several subgap states were observed by hard X-ray photoemission spectroscopy, i.e., peak-shape near-valence band maximum (near-VBM) states, shoulder-shape near-VBM states, peak-shape near-conduction band minimum (near-CBM) states, and step-wise near-CBM states. It was confirmed that the formation of these subgap states were affected strongly by the residual hydrogen (possibly H{sub 2}O). The step-wise near-CBM states were observed only in the STD films deposited without O{sub 2} gas flow and attributed to metallic In. Such step-wise near-CBM state was not detected in the other films including the UHV films even deposited without O{sub 2} flow, substantiating that the metallic In is segregated by the strong reduction effect of the hydrogen/H{sub 2}O. Similarly, the density of the near-VBM states was very high for the STD films deposited without O{sub 2}. These films had low film density and are consistent with a model that voids in the amorphous structure form a part of the near-VBM states. On the other hand, the UHV films had high film densities and much less near-VBM states, keeping the possibility that some of the near-VBM states, in particular, of the peak-shape ones, originate from –OH and weakly bonded oxygen. These results indicate that 2% of excess O{sub 2} flow is required for the STD sputtering to compensate the effects of the residual hydrogen/H{sub 2}O. The high-density near-VBM states and the metallic In segregation deteriorated the electron mobility to 0.4 cm{sup 2}/(V s)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO 2 Reduction

Here, oxide-derived copper (OD-Cu) catalysts are promising candidates for the electrochemical CO 2 reduction reaction (CO 2 RR) due to the enhanced selectivity toward ethylene over methane evolution, which has been linked to the presence of subsurface oxygen (O sb ). In this work, O sb is investigated with theoretical methods. Although O sb is unstable in slab models, it becomes stabilized within a “manually” reduced OD-Cu nanocube model which was calculated by self-consistent charge density functional tight binding (SCC-DFTB). The results obtained with SCC-DFTB for the full nanocube were confirmed with subcluster models extracted from the nanocube, calculated with both density functional theory (DFT) and SCC-DFTB. The higher stability of O sb in the nanocube is attributed to the disordered structure and greater flexibility. The adsorption strength of CO on Cu(100) is enhanced by O sb withdrawing electron density from the Cu atom, resulting in reduction of the σ-repulsion. Hence, the coverage of CO may be increased, facilitating its dimerization.

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

Engineering Atomically Dispersed FeN 4 Active Sites for CO 2 Electroreduction

Atomically dispersed FeN 4 active sites have exhibited exceptional catalytic activity and selectivity for the electrochemical CO 2 reduction reaction (CO2RR) to CO. However, the understanding behind the intrinsic and morphological factors contributing to the catalytic properties of FeN 4 sites is still lacking. By using a Fe-N-C model catalyst derived from the ZIF-8, we deconvoluted three key morphological and structural elements of FeN 4 sites, including particle sizes of catalysts, Fe content, and Fe-N bond structures. Furthermore, their respective impacts on the CO2RR were comprehensively elucidated. Engineering the particle size and Fe doping is critical to control extrinsic morphological factors of FeN 4 sites for optimal porosity, electrochemically active surface areas, and the graphitization of the carbon support. In contrast, the intrinsic activity of FeN 4 sites was only tunable by varying thermal activation temperatures during the formation of FeN 4 sites, which impacted the length of the Fe-N bonds and the local strains. The structural evolution of Fe-N bonds was examined at the atomic level. First-principles calculations further elucidated the origin of intrinsic activity improvement associated with the optimal local strain of the Fe-N bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Cavitation-Induced Stiffness Reductions in Quantum Dot–Polymer Nanocomposites

The elastic stiffness of two polymer nanocomposite systems is investigated. The nanoscale fillers comprise cadmium selenide (CdSe, ~4 nm) and cadmium selenide/cadmium sulfide (CdSe/CdS, ~13 nm) quantum dots (QDs). The QDs are embedded within an electrospun structural block copolymer, poly(styrene-ethylene-butylene-styrene) (SEBS). Tensile testing shows a monotonic decrease in the tensile Young's modulus with increasing partially phase-separated QD concentration; this is to be compared to corresponding nanocomposites reinforced with nanorod (NR) and tetrapod (TP)-SEBS nanocomposites which show a monotonic increase with particle loading. While most studies to date emphasize the increase in Young's modulus in polymer nanocomposites at higher reinforcement loadings, few focus on the tunability of the modulus from reductions in stiffness. The present work reveals up to an ~80% reduction in tensile Young's modulus with the addition of 5 vol % of QDs to electrospun SEBS. In this study, we sought mechanistic insight into this reduction in composite stiffness using a 2D lattice spring model. Simulation results reveal that the stiffness decrease with the addition of QD reinforcements is likely due to cavitation in the polymer in the vicinity of the QD aggregates arising from polymer debonding under tension. We anticipate that this study, performed with a commonly used structural rubber, may find use in designing polymer-matrix nanocomposite fibers with specific Young's moduli for applications requiring a tunable lower stiffness material.

36 MATERIALS SCIENCE↗