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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Site-Selective Atomic Layer Deposition on Rutile TiO 2 : Selective Hydration as a Route to Target Point Defects

Routes to area-and especially site-selective atomic layer deposition (ALD) remain an enticing challenge in precision surface science, despite the potentially game-changing capability for many energy applications. An unparalleled level of surface reaction control is required to direct ALD to select sites on the same nominal material, for example, targeted growth on distinct phases, facets, step-edges, and/or defects. However, as a sequential surface synthesis method, ALD is uniquely suited to these challenges, including the possibility of selective deposition at defective surface atom arrangements. Here, we computationally identify conditions for site-selective ALD through hydration of surface defects, including oxygen vacancies and titanium interstitials on low-index rutile TiO 2 facets. First-principles computation is used to predict, as a function of temperature, the hydroxylation of defects that are targeted by proton-exchange-mediated ALD processes. In situ ellipsometric measurements of ALD Al 2 O 3 nucleation on TiO 2 (110) single crystals prepared with and without abundant oxygen vacancies demonstrate striking contrast, corroborating computational predictions and revealing a mechanistically clear path to site-selective ALD.

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

Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction

We demonstrate rational design of graphene-supported single and dual metal atom catalysts (SACs and DACs) for photocatalytic applications, such as singlet oxygen ( 1 O 2 ) sensitization and H 2 O 2 production. Here we combine density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations with experimental verifications. We found a synergistic effect between triplet sensitization and triplet–triplet (Dexter) energy transfer; both play a role in the photocatalytic activity through the volcano plot of 3d transition metal SACs. More specifically, FeN 4 -SAC exhibits a low ISC energy gap (ΔE ISC ) of 0.039 eV, compared with 0.108 eV for FeNiN8-DACs, both possessing a high Bader charge transfer of 0.366 e- and 0.405 e-, respectively. Guided by these computational results, we synthesized a series of SACs and a DAC and confirmed their structures with scanning transmission electron microscopy (STEM) along with the X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS). We then confirm their band structures with low-energy inverse photoemission spectroscopy (LEIPS) and UV-vis-NIR. Subsequently, we synthesized the catalysts for the photooxygenation of anthracene and two-electron oxygen reduction reaction (ORR) to measure their photocatalytic activity. We found that H 2 O 2 production through the two-electron ORR competes with the 1 O 2 generation through Dexter energy transfer. FeN 4 -SAC demonstrates a high photooxygenation conversion of 86% and a high 1 O 2 quantum yield of 1.04, obtained from electron spin resonance (ESR) spectroscopy, with low H 2 O 2 production. In contrast, NiN 4 -SAC exhibits a low 1 O 2 generation and a high H 2 O 2 production mainly because of the high Gibbs free energy of the OOH* intermediate. In conclusion, this work proposes an effective DFT-guided strategy for designing SACs and DACs for various photocatalytic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unlocking the potential: machine learning applications in electrocatalyst design for electrochemical hydrogen energy transformation

Machine learning (ML) is rapidly emerging as a pivotal tool in the hydrogen energy industry for the creation and optimization of electrocatalysts, which enhance key electrochemical reactions like the hydrogen evolution reaction (HER), the oxygen evolution reaction (OER), the hydrogen oxidation reaction (HOR), and the oxygen reduction reaction (ORR). This comprehensive review demonstrates how cutting-edge ML techniques are being leveraged in electrocatalyst design to overcome the time-consuming limitations of traditional approaches. ML methods, using experimental data from high-throughput experiments and computational data from simulations such as density functional theory (DFT), readily identify complex correlations between electrocatalyst performance and key material descriptors. Leveraging its unparalleled speed and accuracy, ML has facilitated the discovery of novel candidates and the improvement of known products through its pattern recognition capabilities. This review aims to provide a tailored breakdown of ML applications in a format that is readily accessible to materials scientists. Hence, we comprehensively organize ML-driven research by commonly studied material types for different electrochemical reactions to illustrate how ML adeptly navigates the complex landscape of descriptors for these scenarios. We further highlight ML's critical role in the future discovery and development of electrocatalysts for hydrogen energy transformation. Potential challenges and gaps to fill within this focused domain are also discussed. As a practical guide, we hope this work will bridge the gap between communities and encourage novel paradigms in electrocatalysis research, aiming for more effective and sustainable energy solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ab Initio modeling of Near-Edge EELS spectra for chemisorbed molecules

Abstract Electron energy loss spectroscopy (EELS) has recently been applied to probe chemisorbed molecules on metal nanostructures, but a fundamental understanding of the correlation between these spectra and the electronic structures of the adsorbates has been limited. We report here on the insights afforded by time-dependent density functional theory to decipher the energy loss near edge structure (ELNES) of EELS spectra associated with chemisorption. These first-principles calculations simulate the ELNES-EELS spectra for chemisorbed CO on various facets of Au and Pt. Computational predictions of key signatures such as the ‘red shift’ and reductions in the peak intensity of the 2 π * and 6 σ * peaks, as compared to free CO in the gas phase, are validated in comparison to experimentally collected EELS spectra. These signatures are revealed to arise from changes in the electronic structure in terms of unoccupied density of states associated with the chemisorption process. They are consistent with a Blyholder model that incorporates donation and back-donation of electrons. They are also characteristic of the chemisorption process, such as the choice of metal, site of adsorption and the coverage and distribution of adsorbates. Our simulations thus provide guidelines for the use of ELNES-EELS to characterize the atomic structure and adsorption property of nanostructured surfaces and facilitate the development of advanced nanomaterials for catalytic applications.

Materials Science↗
DOE OSTI2020

Generating Massive Scale-free Networks: Novel Parallel Algorithms using the Preferential Attachment Model

Recently, there has been substantial interest in the study of various random networks as mathematical models of complex systems. As real-life complex systems grow larger, the ability to generate progressively large random networks becomes all the more important. This motivates the need for efficient parallel algorithms for generating such networks. Naïve parallelization of sequential algorithms for generating random networks is inefficient due to inherent dependencies among the edges and the possibility of creating duplicate (parallel) edges. In this article, we present message passing interface-based distributed memory parallel algorithms for generating random scale-free networks using the preferential-attachment model. Our algorithms are experimentally verified to scale very well to a large number of processing elements (PEs), providing near-linear speedups. The algorithms have been exercised with regard to scale and speed to generate scale-free networks with one trillion edges in 6 minutes using 1,000 PEs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A Self-Sustained CPS Design for Reliable Wildfire Monitoring

Continuous monitoring of areas nearby the electric grid is critical for preventing and early detection of devastating wildfires. Existing wildfire monitoring systems are intermittent and oblivious to local ambient risk factors, resulting in poor wildfire awareness. Ambient sensor suites deployed near the gridlines can increase the monitoring granularity and detection accuracy. However, these sensors must address two challenging and competing objectives at the same time. First, they must remain powered for years without manual maintenance due to their remote locations. Second, they must provide and transmit reliable information if and when a wildfire starts. The first objective requires aggressive energy savings and ambient energy harvesting, while the second requires continuous operation of a range of sensors. To the best of our knowledge, this paper presents the first self-sustained cyber-physical system that dynamically co-optimizes the wildfire detection accuracy and active time of sensors. The proposed approach employs reinforcement learning to train a policy that controls the sensor operations as a function of the environment (i.e., current sensor readings), harvested energy, and battery level. Here, the proposed cyber-physical system is evaluated extensively using real-life temperature, wind, and solar energy harvesting datasets and an open-source wildfire simulator. In long-term (5 years) evaluations, the proposed framework achieves 89% uptime, which is 46% higher than a carefully tuned heuristic approach. At the same time, it averages a 2-minute initial response time, which is at least 2.5× faster than the same heuristic approach. Furthermore, the policy network consumes 0.6 mJ per day on the TI CC2652R microcontroller using TensorFlow Lite for Micro, which is negligible compared to the daily sensor suite energy consumption.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Topological Analysis of The SPOKE Graph

The SPOKE graph [2, 6] is a sparse decorated semantic graph representing a collection of knowledge collected in many scientific databases from the fields of healthcare, biochemistry, chemistry, biology, et cetera. This knowledge graph is stored as a relational dataset decorated with metadata on each constituent vertex and edge. Formally, the graph is G(V, E, D), where V is a set of n vertices V := {1, ..., n} and edges of the form (i, j) ϵ E for i, j ϵ V, and table D that for any item in V υ E stores unstructured data such as vertex/edge type, nature of a relationship, et cetera. D(i) = {data involving vertex i ϵ V}, and D(i, j) = {data involving edge (i, j) ϵ E}. Here, we treat the graph as undirected in the sense that a direct relationship for (i, j) causes a (possibly opposite) reverse direct relationship for (j, i). The SPOKE graph G(V, E, D) is formed by processing a collection of relational datasets from medicine, chemistry, and biology, connecting many entities. Here, we analyze an instance from 2019, Spoke-20190707, where a graph file contains 6.16M edges and associated metadata and a vertex file contains 2.15M vertices and the associated metadata. There are 12 different types of vertex entities; all edge types used are implicit (see §2). There is other metadata in D on edges and vertices, but we just use the topology and the vertex labels in this report. SPOKE is growing as more knowledge is gained and more datasets are added. SPOKE is likely to grow 10x during the next phase of this project, and we therefore would like to consider topoligical analysis techniques that are scalable to several orders of magnitude larger than the current dataset (say >1B edges).

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

Aerodynamic performance of jet-flap wings

Computer program analyzes performance of jet-flap wings. Fast and easy-to-use prediction technique, it generates accurate solutions for wide range of wing geometries and trailing-edge jet momentum distributions. Analysis is based on optimized vortex-lattice approach and results in rapid convergence of both overall and distributed loadings.

Hough, G. R.↗
NASA NTRS1982

Large-area silicon sheet task

A set of computer models was used to define a growth system configuration that was then built and used to grow web with lower thermally generated stress. Aspects of research in the edge-defined film-fed growth (EFG) method of making Si ribbon are reported. A technique was developed to determine base resistivity and carrier lifetime in semicrystalline wafers. Automated growth of 150 kg of 15 cm-dia ingot material per crucible is reviewed. Scanning transmisson electron microscopy (STEM) and microprobe investigations of processed EFG ribbon are reported. The chemical composition of the large precipitates was studied. The structural arrangement and the electrical activity of distentions or close to the central twin plane in processed material were studied. The electrical and structural properties of grain boundaries in silicon are discussed. Temperature-dependence measurements of zero-bias conductance, a photoconductivity technique, and deep-level transient spectroscopy (DLTS) were developed. A grooving and staining technique, secondary ion mass spectroscopy, and EBIC measurements in scanning electron microscopy were used to study enhanced diffusion of phosphorus at grain boundaries in polycrystaline silicon. The fundamental mechanisms of abrasion and wear and the deformation of Si by a diamond in various fluid environments are described. The efficiency of solar cells made from EFG ribbon and Semix Inc. material is reported.

Morrison, A. D.↗
NASA NTRS1984

An analytical design procedure for the determination of effective leading edge extensions on thick delta wings

An analytical design procedure for leading edge extensions (LEE) was developed for thick delta wings. This LEE device is designed to be mounted to a wing along the pseudo-stagnation stream surface associated with the attached flow design lift coefficient of greater than zero. The intended purpose of this device is to improve the aerodynamic performance of high subsonic and low supersonic aircraft at incidences above that of attached flow design lift coefficient, by using a vortex system emanating along the leading edges of the device. The low pressure associated with these vortices would act on the LEE upper surface and the forward facing area at the wing leading edges, providing an additional lift and effective leading edge thrust recovery. The first application of this technique was to a thick, round edged, twisted and cambered wing of approximately triangular planform having a sweep of 58 deg and aspect ratio of 2.30. The panel aerodynamics and vortex lattice method with suction analogy computer codes were employed to determine the pseudo-stagnation stream surface and an optimized LEE planform shape.

Farhad Ghaffari↗
NASA NTRS1985

Relative advantages of thin-layer Navier-Stokes and interactive boundary-layer procedures

Numerical procedures for solving the thin-shear-layer Navier-Stokes equations and for the interaction of solutions to inviscid and boundary-layer equations are described and evaluated. To allow appraisal of the numerical and fluid dynamic abilities of the two schemes, they have been applied to one airfoil as a function of angle of attack at two slightly different Reynolds numbers. The NACA 0012 airfoil has been chosen because it allows comparison with measured lift, drag, and moment and with surface-pressure distributions. Calculations have been performed with algebraic eddy-viscosity formulations, and they include consideration of transition. The results are presented in a form that allows easy appraisal of the accuracy of both procedures and of the relative costs. The interactive procedure is computationally efficient but restrictive relative to the thin-layer Navier-Stokes procedure. The latter procedure does a better job of predicting drag than does the former. In both procedures, the location of transition is crucial for accurate or detailed computations, particularly at high angles of attack. When the upstream influence of pressure field through the shear layer is important, the thin-layer Navier-Stokes procedure has an edge over the interactive procedure.

Mehta, U.↗
NASA NTRS1985

Equatorial magnetospheric particles and auroral precipitations

The shape of the equatorial magnetosphere and its effect on auroral precipitation is considered. The concept of an 'auroral shell' representing the inner limit of active auroral processes, is introduced. It is shown that the shell marks the equatorward edge of the auroral oval at low altitudes, and the edge of the injection boundary at high altitudes. The auroral 'ring' is defined as the intersection of the magnetic equator with the auroral shell. A simple equation is derived for computing the expected location of the auroral ring, given the local time and the level of magnetic disturbance.

Mcilwain, C. E.↗
NASA NTRS1986

A comparison of interactive boundary-layer and thin-layer Navier-Stokes procedures

Numerical procedures for solving the thin-shear-layer Navier-Stokes equations and for the interaction of solutions to inviscid and boundary-layer equations are described and evaluated. To allow appraisal of the numerical and fluid dynamic abilities of the two schemes, they have been applied to one airfoil as a function of angle of attack at two slightly different Reynolds numbers. The NACA 0012 airfoil has been chosen because it allows comparison with measured lift, drag, and moment and with surface-pressure distributions. Calculations have been performed with algebraic eddy-viscosity formulations, and they include consideration of transition. The results are presented in a form that allows easy appraisal of the accuracy of both procedures and of the relative costs. The interactive procedure is computationally efficient but restrictive relative to the thin-layer Navier-Stokes procedure. The latter procedure does a better job of predicting drag than does the former. In both procedures, the location of transition is crucial for accurate or detailed computations, particularly at high angles of attack. When the upstream influence of pressure field through the shear layer is important, the thin-layer Navier-Stokes procedure has an edge over the interactive procedure.

Mehta, U.↗
NASA NTRS1987

Prediction of added noise due to the effect of unsteady flow on pusher propellers

An analytical/computational study has been conducted to predict the effect of an upstream wing or pylon on the noise of an operating propeller. The wing trailing edge was placed at variable distances (0.1 and 0.3 chord) upstream of a scaled model propeller (SR-2). The wake was modeled using a similarity formulation. The instantaneous pressure distribution on the propeller blades during the passage through the wake was formulated in terms of a time-dependent variation of each blade section's angle of attack and in terms of the shed vortices from the blade trailing edge. It was found that the final expressions for the unsteady loads considerably altered the radiated noise pattern. Predicted noise for various observer positions, rotational speeds and propeller/pylon distances were computed and are presented in terms of the pressure time history. It has been shown that the positioning of a pylon upstream of a propeller indeed increases the noise. Some comparisons with experimental results are also given.

Takallu, M. A.↗
NASA NTRS1987

Computation of steady and unsteady vortex dominated flows

The unsteady Euler equations have been written in the conservation form for the relative motion in a rotating frame of reference. The resulting equations are solved by using a central-difference finite-volume scheme with four-stage Runge-Kutta time stepping. For steady flow problems, local time stepping is used and for unsteady flow problems, the minimum global time stepping is used. A three-dimensional fully vectorized computer program has been developed and applied to steady and unsteady maneuvering delta wing. The capability of the three-dimensional program has been demonstrated for a rigid sharp-edged delta wing undergoing uniform rolling in a conical flow and rolling oscillations in a locally conical flow.

Kandil, Osama A.↗
NASA NTRS1987

Added noise due to the effect of an upstream wake on a propeller

An analytical/computational study has been conducted to predict the effect of an upstream wing or pylon on the noise of an operating propeller. The wing trailing edge was placed at variable distances (0.1 and 0.3 chord) upstream of a scaled model propeller (SR-2). The wake was modeled using a similarity formulation. The instantaneous pressure distribution on the propeller blades during the passage through the wake was formulated in terms of a time-dependent variation of each blade section's angle of attack and in terms of the shed vortices from the blade trailing edge. It was found that the final expressions for the unsteady loads considerably altered the radiated noise pattern. Predicted noise for various observer positions, rotational speeds, and propeller/pylon distances were computed and are presented in terms of the pressure time history, harmonics of the Fourier analysis, and overall sound pressure levels (OASPL). The addition of the tangential stress due to skin friction was found to have a damping effect on the acoustic pressure time history and the resulting spectrum of the generated noise. It is shown that the positioning of a pylon upstream of a propeller indeed increases the overall noise.

Takallu, M. A.↗
NASA NTRS1988

Computation of steady and unsteady vortex-dominated flows with shock waves

The unsteady Euler equations have been derived in the conservation form for the flow relative motion with respect to a rotating frame of reference. The resulting equations are solved by using a central-difference finite-volume scheme with four-state Runge-Kutta time stepping. For steady flow applications local time stepping is used, and for unsteady applications the minimum global time stepping is used. A three-dimensional fully vectorized computer program has been developed and applied to steady and unsteady maneuvering delta wings. The capability of the three-dimensional program has been demonstrated for a rigid sharp-edged delta wing undergoing uniform rolling in a conical flow and rolling oscillations in a locally conical flow.

Kandil, Osama A.↗
NASA NTRS1993

Delaminations in composite plates under transverse static or impact loads - A model

A method is presented for calculating the locations, shapes, and sizes of delaminations which occur in a fiber reinforced composite plate subjected to transverse static or dynamic (impact) loads. The plate may be simply supported, clamped, or free along its edges. A model of the delamination formation was developed. This model was then coupled with a finite element analysis. The model and the finite element analysis were implemented by a computer code which can be used to estimate the load at which damage is initiated as well as the locations, shapes, and sizes of the delaminations.

Finn, Scott R.↗