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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Single-Molecule Interfacial Electron Transfer

Interfacial electron transfer (ET) plays an important role in many chemical and biological processes. Specifically, interfacial ET in TiO 2 -based systems is important to solar energy technology, catalysis, and environmental remediation technology. However, the microscopic mechanism of interfacial ET is not well understood with regard to atomic surface structure, molecular structure, bonding, orientation, and motion. In this project, we used two complementary methodologies; single-molecule fluorescence spectroscopy, and scanning-tunneling microscopy and spectroscopy (STM and STS) to address this scientific need. The goal of this project was to integrate these techniques and measure the molecular dependence of ET between adsorbed molecules and TiO 2 semiconductor surfaces and the ET induced reactions such as the splitting of water. The scanning probe techniques, STM and STS, are capable of providing the highest spatial resolution but not easily time-resolved data. Single-molecule fluorescence spectroscopy is capable of good time resolution but requires further development to match the spatial resolution of the STM. The integrated approach involving Peter Lu at Bowling Green State University (BGSU) and Wilson Ho at the University of California, Irvine (UC Irvine) produced methods for time and spatially resolved chemical imaging of interfacial electron transfer dynamics and photocatalytic reactions. An integral aspect of the joint research was a significant exchange of graduate students to work at the two institutions. This project bridged complementary approaches to investigate a set of common problems by working with the same molecules on a variety of solid surfaces, but using appropriate techniques to probe under ambient (BGSU) and ultrahigh vacuum (UCI) conditions. The molecular level understanding of the fundamental interfacial electron transfer processes obtained in this joint project will be important for developing efficient light harvesting, solar energy conversion, and broadly applicable to problems in interface chemistry and surface physics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Controllable deuteration of halogenated compounds by photocatalytic D2O splitting

Deuterium labeling is of great value in organic synthesis and the pharmaceutical industry. However, the state-of-the-art C–H/C–D exchange using noble metal catalysts or strong bases/acids suffers from poor functional group tolerances, poor selectivity and lack of scope for generating molecular complexity. Herein, we demonstrate the deuteration of halides using heavy water as the deuteration reagent and porous CdSe nanosheets as the catalyst. The deuteration mechanism involves the generation of highly active carbon and deuterium radicals via photoinduced electron transfer from CdSe to the substrates, followed by tandem radicals coupling process, which is mechanistically distinct from the traditional methods involving deuterium cations or anions. Our deuteration strategy shows better selectivity and functional group tolerances than current C–H/C–D exchange methods. Extending the synthetic scope, deuterated boronic acids, halides, alkynes, and aldehydes can be used as synthons in Suzuki coupling, Click reaction, C–H bond insertion reaction etc. for the synthesis of complex deuterated molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Robustness of Optical Response for Self-Assembled Plasmonic Metamaterials with Morphological Disorder and Surface Roughness

Bottom-up fabrication of metallized biotemplated nanostructures to form specific plasmonic nanoresonators holds promise as a means of achieving large-scale optical metamaterials. However, in contrast to top-down methods, the stochastic growth of self-assembled nanoresonators is prone to significant disorder and surface roughness, which naturally raise an important question about the robustness of their resonant properties in terms of structural imperfections. An aggregated-random-sphere model is developed to mimic the nucleated growth of metallized DNA origami assembly, leading to meta-atoms with realistic, experimentally observed morphological disorder and surface roughness. Using the well-known split-ring-resonator (SRR) motif as an example, the resonant properties of meta-atoms under different levels of roughness are investigated and a strong tolerance of optical response against morphological disorder is revealed. It is found that in SRRs, even with dramatic roughness introduced, the expected resonances are still observed, despite broadening line shapes compared to ideal smooth structure. Only for extreme disorder, which causes drastic segmentation of SRRs, does the resonant response disappear. Finally, the demonstrations are very encouraging for the prospects of bottom-up fabrication toward versatile functional metamaterials and metadevices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unveiling the Role of Surface Ir-Oxo Species in O 2 Evolution at IrO 2 Electrocatalysts via Embedded Cluster Multireference Calculations

Understanding the mechanisms driving the oxygen evolution reaction (OER) on iridium oxide (IrO 2 )-based catalysts is essential to improving their performance and enabling an actual scale-up of water-splitting photoelectrochemical cells. The mechanistic pathways at IrO 2 interfaces have been extensively investigated computationally using density functional theory (DFT), which predicts a high-energy barrier for the last step of the OER of molecular oxygen detachment and release from the catalyst surface. Nevertheless, surface O 2 over- and under-binding results by standard generalized gradient approximation and hybrid density functionals, respectively, call for further analysis of this crucial step via multireference methods. Aiming at unveiling the nature of such a barrier, we hereby address the formation of O 2 from the most-stable IrO 2 (110) surface with both periodic DFT and an electrostatic embedded cluster approach at the n-electron valence-state perturbation theory. With this multireference approach, we find a value for the aforementioned energy barrier that is much closer to experimental indications than DFT ones. Here, an in-depth analysis of the involved molecular orbitals suggests that the origin of this barrier is related to the breaking of a π interaction between O 2 and Ir surface atom and to a significant additional O 2 interaction with adjacent electrophilic Ir-oxo species, which is present under experimental operating conditions. Besides shedding light on the mechanism of the OER on IrO 2 , these findings point out the importance of multireference methods for dissecting complex reactions at electrocatalytic interfaces and pave the route for further investigations with effective embedding approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Weak anti-localization of two-dimensional holes in germanium beyond the diffusive regime

Gate-controllable spin-orbit coupling is often one requisite for spintronic devices. For practical spin field-effect transistors, another essential requirement is ballistic spin transport, where the spin precession length is shorter than the mean free path such that the gate-controlled spin precession is not randomized by disorder. In this letter, we report the observation of a gate-induced crossover from weak localization to weak anti-localization in the magneto-resistance of a high-mobility twodimensional hole gas in a strained germanium quantum well. From the magneto-resistance, we extract the phase-coherence time, spin-orbit precession time, spin-orbit energy splitting, and cubic Rashba coefficient over a wide density range. The mobility and the mean free path increase with increasing hole density, while the spin precession length decreases due to increasingly stronger spin-orbit coupling. As the density becomes larger than , 6 x 10 11 cm -2 , the spin precession length becomes shorter than the mean free path, and the system enters the ballistic spin transport regime. We also report here the numerical methods and code developed for calculating the magnetoresistance in the ballistic regime, where the commonly used HLN and ILP models for analyzing weak localization and anti-localization are not valid. These results pave the way toward siliconcompatible spintronic devices.

42 ENGINEERING↗
DOE OSTI2024

Calibration improvements expand filterscope diagnostic use

The filterscope diagnostic on DIII-D utilizes photomultiplier tubes to measure visible light emission from the plasma. The system has undergone a substantial upgrade since previous attempts to cross-calibrate the filterscope with other spectroscopic diagnostics were unsuccessful. The optics now utilize a dichroic mirror to initially split the light at nearly 99% transmission or reflectance for light below or above 550 nm. This allows the system to measure D α emission without degrading visible light emission from the plasma for wavelengths below 550 nm (to measure D β , D γ , W–I, C-III, etc.). Additional optimization of the optical components and calibration techniques reduce the error in the signal up to 10% in some channels compared to previous methods. Cross-calibration measurements with two other high resolution spectroscopic diagnostics now show excellent agreement for the first time. This expands the capabilities of the filterscope system allowing measurement of divertor detachment, emission profiles, edge-localized mode behavior, and plasma–wall interactions. Additionally, it enables direct comparisons against calculations from boundary plasma simulations. These were not possible before.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Exploring Decarbonization and Clean Energy Pathways for Disadvantaged Communities in California

California has a state-wide goal of carbon neutrality by 2045. Decarbonization for disadvantaged communities (DACs) poses extra challenges due to financial, informational, language, and other barriers. This paper presents the methodology, results, and analysis of energy efficiency measures (EEMs) to save energy, reduce CO 2 emission, and promote clean energy access at the district scale for two DACs in Fresno, California. The methods are broadly applicable to other neighborhoods across the U.S. 22 EEMs were identified and modelled for all residential buildings in the two DACs both individually and as packages. Results show that for energy and CO 2 reduction purposes, the top performing EEM package can decrease energy use and CO 2 emissions by an average of 60%. For electrification, heat pump water heaters are a viable solution, coupled with air source or mini-split heat pumps. Replacing gasoline vehicles with electric vehicles is another important measure in electrification and reducing GHG emissions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2006

Model-Based Self-Tuning Multiscale Method for Combustion Control

A multi-scale representation of the combustor dynamics was used to create a self-tuning, scalable controller to suppress multiple instability modes in a liquid-fueled aero engine-derived combustor operating at engine-like conditions. Its self-tuning features designed to handle the uncertainties in the combustor dynamics and time-delays are essential for control performance and robustness. The controller was implemented to modulate a high-frequency fuel valve with feedback from dynamic pressure sensors. This scalable algorithm suppressed pressure oscillations of different instability modes by as much as 90 percent without the peak-splitting effect. The self-tuning logic guided the adjustment of controller parameters and converged quickly toward phase-lock for optimal suppression of the instabilities. The forced-response characteristics of the control model compare well with those of the test rig on both the frequency-domain and the time-domain.

Le, Dzu, K.↗
DOE OSTI2017

Optimizing Crystal Size of Photosystem II by Macroseeding: Toward Neutron Protein Crystallography

It is known that photosystem II (PSII) catalyzes the photo-oxidation of water to molecular oxygen and protons. The water splitting reaction occurs inside the oxygen-evolving complex (OEC) via a Mn 4 CaO 5 cluster. To elucidate the reaction mechanism, detailed structural information for each intermediate state of the OEC is required. Despite the current high-resolution crystal structure of PSII at 1.85 Å and other efforts to follow the structural changes of the Mn 4 CaO 5 cluster using X-ray free electron laser (XFEL) crystallography in addition to spectroscopic methods, many details about the reaction mechanism and conformational changes in the catalytic site during water oxidation still remain elusive. In this study, we present a rarely found successful application of the conventional macroseeding method to a large membrane protein like the dimeric PSII core complex (dPSIIcc). Combining microseeding with macroseeding crystallization techniques allowed us to reproducibly grow large dPSIIcc crystals with a size of ~3 mm. These large crystals will help improve the data collected from spectroscopic methods like polarized extended X-ray absorption fine structure (EXAFS) and single crystal electron paramagnetic resonance (EPR) techniques and are a prerequisite for determining a three-dimensional structure using neutron diffraction.

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

Bending effects and optical properties of WSe 2 nanoribbons of topological phase

A WSe 2 monolayer of 1T' phase is a large band gap quantum spin Hall insulator, supporting dissipationless charge and spin transports through the topologically protected edge states. Here, in this work, we explore the nanoribbon forms of 1T' phase WSe 2 by first-principles density functional calculations and the many-body perturbation GW and Bethe-Salpeter equation method. We found that the 1T' WSe 2 nanoribbon can show topological edge states with a ribbon width of ~4-6 nm. Those edge bands show crossing through the Fermi level an odd number of times, with one kind of spin-polarization connecting the valence band continuum and conduction band continuum. The topological features of the edge bands hold even under small and medium bending in the nanoribbon, while large bending induces large band splitting, resulting in a topological switch-off in the edge bands. The semiconducting 1T' WSe2 nanoribbon shows a large tunability with bending in optical absorption spectra and exciton states. The lowest-energy exciton is changed from optically dark in the flat nanoribbon to bright in the bent nanoribbons. These properties in the 1T' WSe 2 nanoribbons suggest potential applications in controllable quantum electronics and exciton-based quantum information processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

LCO Synthesis by Sol-Gel Method

The synthesis of Lanthanum Cobalt Oxide (LCO) via Sol-Gel method provides a potentially low-cost method of production for a P-type photocatalytic. LCO was prepped from Lanthanum and Nitrate Precursors in Aqueous solution. After a significant amount of water is evaporated, the solution is deposited onto SiO2 substrate via spin-deposition method. After annealing, the samples produce thin film LCO that display thickness of sub-500 nanometers. The samples material profile is confirmed by both Raman spectroscopy and X-Ray Diffraction spectroscopy (XRD). Additionally, two-point probing tested the conductivity of the samples. The thin film samples display characteristics of a P-type photocatalytic and may potentially be used in the formation of a P-N junction for user in water-splitting applications.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Circular polarization in 1612 MHz OH maser emission from OH/IR stars

In order to study the incidence of circular polarization in the 1612 MHz OH emission from envelopes of OH/IR stars, the Arecibo radio telescope was used to obtain high-resolution, high signal-to-noise 1612 MHz spectra in both circular polarizations for several OH/IR stars. The method of Troland and Heiles (1982) was used to estimate the intensities of magnetic fields in the envelopes. The fields appear to have complex structures, and intensities on the order of 1-100 microG. The spectra are weakly polarized, probably as a result of weakly polarized emission from individual emitting elements. Integration over the Stokes parameter V yields nonzero results for three of the stars, suggesting that another polarizing mechanism (in addition to simple Zeeman splittings) is at work.

Zell, Philip↗
NASA NTRS1993

Preconditioned conjugate-gradient methods for low-speed flow calculations

An investigation is conducted into the viability of using a generalized Conjugate Gradient-like method as an iterative solver to obtain steady-state solutions of very low-speed fluid flow problems. Low-speed flow at Mach 0.1 over a backward-facing step is chosen as a representative test problem. The unsteady form of the two dimensional, compressible Navier-Stokes equations is integrated in time using discrete time-steps. The Navier-Stokes equations are cast in an implicit, upwind finite-volume, flux split formulation. The new iterative solver is used to solve a linear system of equations at each step of the time-integration. Preconditioning techniques are used with the new solver to enhance the stability and convergence rate of the solver and are found to be critical to the overall success of the solver. A study of various preconditioners reveals that a preconditioner based on the Lower-Upper Successive Symmetric Over-Relaxation iterative scheme is more efficient than a preconditioner based on Incomplete L-U factorizations of the iteration matrix. The performance of the new preconditioned solver is compared with a conventional Line Gauss-Seidel Relaxation (LGSR) solver. Overall speed-up factors of 28 (in terms of global time-steps required to converge to a steady-state solution) and 20 (in terms of total CPU time on one processor of a CRAY-YMP) are found in favor of the new preconditioned solver, when compared with the LGSR solver.

Ajmani, Kumud↗
NASA NTRS1993

Preconditioned Conjugate Gradient methods for low speed flow calculations

An investigation is conducted into the viability of using a generalized Conjugate Gradient-like method as an iterative solver to obtain steady-state solutions of very low-speed fluid flow problems. Low-speed flow at Mach 0.1 over a backward-facing step is chosen as a representative test problem. The unsteady form of the two dimensional, compressible Navier-Stokes equations are integrated in time using discrete time-steps. The Navier-Stokes equations are cast in an implicit, upwind finite-volume, flux split formulation. The new iterative solver is used to solve a linear system of equations at each step of the time-integration. Preconditioning techniques are used with the new solver to enhance the stability and the convergence rate of the solver and are found to be critical to the overall success of the solver. A study of various preconditioners reveals that a preconditioner based on the lower-upper (L-U)-successive symmetric over-relaxation iterative scheme is more efficient than a preconditioner based on incomplete L-U factorizations of the iteration matrix. The performance of the new preconditioned solver is compared with a conventional line Gauss-Seidel relaxation (LGSR) solver. Overall speed-up factors of 28 (in terms of global time-steps required to converge to a steady-state solution) and 20 (in terms of total CPU time on one processor of a CRAY-YMP) are found in favor of the new preconditioned solver, when compared with the LGSR solver.

Ajmani, Kumud↗
NASA NTRS1994

An unmanned mission to Mars with sample collection and in-situ resource utilization

The design for the Mars Analysis and Return Vehicle with In-Situ Resource Utilization (MARVIN) project is outlined. The MARVIN mission is designed to collect samples of the Martian environment; to produce fuel from local Martian resources; and to use the fuel produced to return the samples to earth. It uses only existing technologies. Exploratory Technologies' mission-design efforts have focused on methods of orbit determination, sample collection, fuel production, power, communications, control, and structural design. Lambert Targeting provided Delta-V's, launch dates, and travel times. The landing site is the Tharsis Plateau, to the southeast of Olympus Mons, chosen for its substantial scientific value. Samples of soil, dust, and atmosphere are collected with lander-based collection devices: the soil sample, with a robotic arm similar to those used in the Viking missions; the atmospheric sample, from a bleed line to the compressor in the fuel-production facility; a dust sample, from the dust-collection container in the fuel-production facility; and a redundant dust sample, with a with a passive filter system, which relies upon neither a power source nor other collection methods. The sample-return capsule (SRC) houses these samples, which are triply contained to prevent contamination. Proven technology can be used to produce methane and oxygen for fuel with relative ease at the landing site: the Sabatier reactor produces methane and water by combining carbon dioxide and hydrogen (brought from earth); the Reverse Water-Gas Shift unit combines carbon dioxide and hydrogen to form carbon monoxide and water; a water-electrolysis unit splits the water into hydrogen and oxygen. The Mars-lander vehicle (MLV) transports the equipment from earth to Mars. The Mars-ascent vehicle (MAV) contains the SRC and the engine, which is the same for both the MLV and the MAV. All equipment that is unnecessary for the Mars-Earth trajectory remains on Mars. This report presents detailed sizing information, for which a spreadsheet has been developed. The trends suggest possibilities for expansion, and suggestions for future work in these areas are offered.

Source record↗
NASA NTRS2007

Ice Cloud Properties in Ice-Over-Water Cloud Systems Using TRMM VIRS and TMI Data

A multi-layered cloud retrieval system (MCRS) is updated and used to estimate ice water path in maritime ice-over-water clouds using Visible and Infrared Scanner (VIRS) and TRMM Microwave Imager (TMI) measurements from the Tropical Rainfall Measuring Mission spacecraft between January and August 1998. Lookup tables of top-of-atmosphere 0.65- m reflectance are developed for ice-over-water cloud systems using radiative transfer calculations with various combinations of ice-over-water cloud layers. The liquid and ice water paths, LWP and IWP, respectively, are determined with the MCRS using these lookup tables with a combination of microwave (MW), visible (VIS), and infrared (IR) data. LWP, determined directly from the TMI MW data, is used to define the lower-level cloud properties to select the proper lookup table. The properties of the upper-level ice clouds, such as optical depth and effective size, are then derived using the Visible Infrared Solar-infrared Split-window Technique (VISST), which matches the VIRS IR, 3.9- m, and VIS data to the multilayer-cloud lookup table reflectances and a set of emittance parameterizations. Initial comparisons with surface-based radar retrievals suggest that this enhanced MCRS can significantly improve the accuracy and decrease the IWP in overlapped clouds by 42% and 13% compared to using the single-layer VISST and an earlier simplified MW-VIS-IR (MVI) differencing method, respectively, for ice-over-water cloud systems. The tropical distribution of ice-over-water clouds is the same as derived earlier from combined TMI and VIRS data, but the new values of IWP and optical depth are slightly larger than the older MVI values, and exceed those of single-layered layered clouds by 7% and 11%, respectively. The mean IWP from the MCRS is 8-14% greater than that retrieved from radar retrievals of overlapped clouds over two surface sites and the standard deviations of the differences are similar to those for single-layered clouds. Examples of a method for applying the MCRS over land without microwave data yield similar differences with the surface retrievals. By combining the MCRS with other techniques that focus primarily on optically thin cirrus over low water clouds, it will be possible to more fully assess the IWP in all conditions over ocean except for precipitating systems.

Minnis, Patrick↗
DOE OSTI2023

Spin-polarization anisotropy controlled by bending in tungsten diselenide nanoribbons and tunable excitonic states

A WSe 2 monolayer shows many interesting properties due to its spin-orbit coupling induced spin splitting in bands around the Fermi level and the spin-valley configuration. The orientation of the spin polarization in the relevant bands is crucial for the nature of exciton states and the optical valley selectivity. In this work, we studied the WSe 2 nanoribbons under different mechanical bending curvatures and electron/hole doping with density functional theory and their optical absorption and excitonic states with many-body perturbation GW and BSE (Bethe-Salpeter equation) methods. We found that the WSe 2 nanoribbons can exhibit an enhanced SOC effect and a spatially varying spin polarization in bands around the Fermi level under bending. The spin-polarization can show an anisotropy (or asymmetry) in those nearly degenerate bands, leading to a controllable magnetism via bending and electron/hole doping to the nanoribbons, suggesting a potential application in compact and controllable magnetic nanodevices and spintronics. The optical absorption spectrum of the nanoribbon presents a large tunability with bending within the near infrared region of about 0.4 to 1.5 eV, showing an enhanced absorption at a large bending condition. Finally, the exciton states generally show mixed or various spin configuration in the electron and hole pairs that are controlled by bending, potentially useful for applications in spin-based quantum information processes.

36 MATERIALS SCIENCE↗