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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dynamics of inverse metal oxides on metal catalysts using spectro-kinetics: reversible Brønsted acid site formation and irreversible reduction

Brønsted acid sites (BASs) in inverse catalysts are vital for the selective hydrogenolysis of polyols, specifically cleaving secondary C–O bonds. These BASs form dynamically in situ in an H 2 environment. While H 2 enables rapid BAS generation on short timescales, it reduces the catalyst at prolonged exposures. The active center for BAS generation, the kinetics of BAS formation, its reverse decomposition, and the irreversible oxide reduction have lacked direct experimental evidence. Here, aided by advanced spectro-kinetic studies, we identify trimeric W 3 O x sites on Pt as the active centers for BAS generation, whereas isolated WO x species on SiO 2 act merely as spectator species, demonstrated using an inverse WO x /Pt catalyst as a representative system. A detailed kinetic profile capturing the dynamics of W 3 O x sites on Pt is also established. The rate constant for BAS formation is two orders of magnitude higher than for its decomposition, which is one order of magnitude faster than the irreversible site reduction. Co-fed H 2 O suppresses the site reduction by ∼50%. Furthermore, the H 2 partial pressure plays an important role. While lower gas-phase H 2 partial pressure does not influence the reversible BAS formation, it can significantly (∼3×) suppress catalyst reduction. Finally, these findings offer critical insights into optimizing reaction conditions through periodic H 2 pulsing, enhancing catalyst stability and performance in hydrogenolysis reactions.

Sourav, Sagar [Indian Inst. of Technology (IIT), M↗
NASA NTRS1992

Fluid dynamics and noise emission associated with supersonic jets

Methods have long been sought to find an efficient means for reduction of jet noise using either active or passive turbulence control measures. Progress in this area is limited by unclear understanding of the physical supersonic jet noise source mechanisms as they relate to the jet plume turbulence structure. These mechanisms have been extensively studied using round jets. This paper shows that jets with nonround jet exit geometry can provide beneficial noise reduction relative to round jets. Both the fluid dynamic structure and noise of several nonround jets are examined in the paper.

Seiner, John M.↗
DOE OSTI2020

Electrolyte design for Li metal-free Li batteries

Li metal, with the lowest thermodynamically achievable negative electrochemical potential and the highest specific capacity (3860 mAh g -1 ), is the ultimate anode choice for Li batteries. However, the highest reported Li plating/stripping Coulombic efficiency (CE) of 99.5% after extensive efforts is still too low for the Li metal-free (all the Li metal in cycling comes from cathode, without anode pre-lithiation) Li metal batteries. The low CE is attributed to both non-uniform Li plating/stripping on the lithiophobic Cu current collector and Li dendrite growth through lithiophilic organic–inorganic solid electrolyte interphase (SEI) formed in carbonate electrolytes. Here, we use a lithiophilic Bismuth graphite blend (Bi–Gr) substrate to replace lithiophobic Cu current collector to seed a uniform Li nucleation, and form a lithiophobic LiF-rich SEI rather than lithiophilic organic-rich SEI to suppress Li dendrite growth. Molecular dynamics simulations reveal the preferential reduction of anions in 2.0 M LiPF 6 in tetrahydrofuran/2-methyl tetrahydrofuran (2.0 M LiPF 6 –mixTHF) electrolyte to generate LiF-rich SEI on plated Li. Bi–Gr substrate and 2.0 M LiPF 6 –mixTHF electrolyte enable the Li anodes to achieve a record high CE of 99.83% at a high capacity of 1.0 mAh cm -2 and current of 0.5 mA cm -2 . The Bi particles serve as dispersed nucleation centers that promote uniform Li deposition with strong adhesion to the substrate to avoid dead Li, while the lithiophobic LiF-rich SEI promotes lateral Li growth and suppresses the vertical Li dendrite growth even at a high current density of 3.0 mA cm -2 and high areal capacities of 3.0 mAh cm -2 . The regulation of Li nucleation and growth enables the Li metal-free LiFePO 4 full cells to achieve 100 cycles at a practical areal capacity of >2.0 mAh cm -2 . This article highlights the benefits of simultaneous substrate design to improve Li nucleation and electrolyte design to promote lithiophobic SEI growth, enabling a promising and practical route Li metal-free Li metal batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Direct Evidence for Excited Ligand Field State-based Oxidative Photoredox Chemistry of a Cobalt(III) Polypyridyl Photosensitizer

Increasing interest in sustainable chemistry coupled with the quest to explore new reactivity has spurred research on first-row transition metal complexes for potential applications in a variety of settings. One of the more active areas of research is photoredox catalysis, where the synthetically tunable nature of their electronic structures provides a rich palette of options for tailoring their reactivity to a desired chemical transformation. Understanding the mechanism of excited-state reactivity is critical for the informed development of next-generation catalysts, which in turn requires information concerning the propensity of their electronic excited states to engage in the desired electron or energy transfer processes. Herein we provide direct evidence of the highly oxidizing nature of the lowest-energy ligand-field (LF) excited state of a first-row d 6 -low-spin Co(III) photosensitizer [Co(4,4'-Br 2 bpy) 3 ] 3+ (where 4,4'-Br 2 bpy is 4,4'-dibromo-2,2'-bipyridine). The redox potential associated with the LF excited state of the Co(III) complex was bracketed by performing bimolecular quenching studies by using a series of simple organic electron donors. Time-resolved absorption spectroscopy confirmed a dynamic quenching process attributed to reductive quenching of the lowest-energy ligand-field excited state of the Co(III) chromophore. Analysis of the Stern–Volmer plots for each chromophore-quencher pair revealed a limiting value of E red * ~ 1.25 V vs Fc/Fc + for the metal-centered excited state, which is significantly stronger than that of more commonly employed transition metal-based photoredox agents such as [Ru(bpy) 3 ] 2+ (E red * = 0.32 V vs Fc/Fc + ) and [Ir(ppy) 2 (bpy)] + (E red * = 0.27 V vs Fc/Fc + ). Finally, these results suggest that this class of chromophores could find utility in applications requiring the activation of oxidatively resistant organic substrates for photoredox catalysis.

14 SOLAR ENERGY↗
DOE OSTI2022

Using enzymes to tame nitrogen-centred radicals for enantioselective hydroamination

The formation of C–N bonds—of great importance to the pharmaceutical industry—can be facilitated enzymatically using nucleophilic and nitrene transfer mechanisms. However, neither natural nor engineered enzymes are known to generate and control nitrogen-centred radicals, which serve as valuable species for C–N bond formation. Here we use flavin-dependent ‘ene’-reductases with an exogenous photoredox catalyst to selectively generate amidyl radicals within the protein active site. These enzymes are engineered through directed evolution to catalyse 5-exo, 6-endo, 7-endo, 8-endo, and intermolecular hydroamination reactions with high levels of enantioselectivity. Mechanistic studies suggest that radical initiation occurs via an enzyme-gated mechanism, where the protein thermodynamically activates the substrate for reduction by the photocatalyst. Molecular dynamics studies indicate that the enzymes bind substrates using non-canonical binding interactions, which may serve as a handle to further manipulate reactivity. Furthermore, this approach demonstrates the versatility of these enzymes for controlling the reactivity of high-energy radical intermediates and highlights the opportunity for synergistic catalyst strategies to unlock previously inaccessible enzymatic functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Collimator challenges at SuperKEKB and their countermeasures using nonlinear collimator

In SuperKEKB, movable collimators reduce the beam background noise in the Belle II particle detector and protect crucial machine components, such as final focusing superconducting quadrupole magnets (QCS), from abnormal beam losses. The challenges related to the collimator, which were not properly considered at the time of SuperKEKB design, have surfaced through experience with its operation. In this paper, we report the collimator operation strategy in SuperKEKB. In addition, a significant challenge of beam collimation due to the future increase in the beam background is highlighted. We also discuss another issue caused by unexpected and sudden beam losses in the machine that damage collimators, leading to weaker beam collimation performance and an increase in transverse impedance. Furthermore, we introduce a novel collimation approach called the nonlinear collimator (NLC) to address these challenges. We detail the concept of NLC and evaluate their effectiveness by assessing the collimator impedance, beam background reduction, and impact on the dynamic aperture. The possibility of using NLCs as absorber collimators to counteract events that damage the collimator is also shown to be helpful.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Mechanistic Studies of a Primitive Homolog of Nitrogenase Involved in Coenzyme F430 Biosynthesis

Methyl-coenzyme M reductase (MCR) is the key enzyme in the biological formation and anaerobic oxidation of methane (AOM). Methane is a potent greenhouse gas and the major component of natural gas. Given the abundance of natural gas reserves in remote areas, there is great current interest in a scalable bio-based process for the conversion of methane to liquid fuel or other high-value commodity chemicals. MCR holds much promise for use in such a methane bioconversion strategy. However, MCR cannot currently be produced in an active form in a heterologous host, due in large part to the lack of genetic and biochemical information about the production of holo MCR. In an effort to overcome this deficiency, our laboratory elucidated the biosynthetic pathway of the unique nickel-containing coenzyme of MCR, F430. The key step in coenzyme F430 biosynthesis (Cfb) was found to involve an unprecedented reductive cyclization reaction that converts Ni-sirohydrochlorin a , c -diamide to 15,17 3 -seco-F430-17 3 -acid. This remarkable transformation, which involves a 6-electron reduction of the isobacteriochlorin ring system, cyclization of the c -acetamide side chain to form a γ-lactam ring, and the formation of 7 stereocenters, is catalyzed by a primitive homolog of nitrogenase (CfbCD). Nitrogenase is a two-component metalloenzyme that catalyzes the ATP-dependent reduction of dinitrogen to ammonia (nitrogen fixation). Homologs of nitrogenase are also involved in the biosynthesis of the photosynthetic pigments chlorophyll and bacteriochlorophyll. Phylogenetic analysis of the CfbCD complex suggests that it is representative of a more ancient lineage of the nitrogenase superfamily, and a thorough investigation of its structure and function is likely to shed light on the mechanisms and evolution of these important metalloenzymes that catalyze multi-electron redox reactions. Moreover, a detailed understanding of the mechanism of the CfbCD complex may aid in the development of specific inhibitors to help reduce natural greenhouse gas emissions and can be exploited for the heterologous production of MCR for methane bioconversion. Towards these goals, the following Specific Aims will be pursued to determine the: 1) Identity of the CfbCD reaction product. The exact reaction catalyzed by CfbCD, including the number of electrons transferred and whether it involves enzymatic cyclization, is unclear. Several approaches, including reaction stoichiometry measurements, spectroelectrochemistry, and magnetic resonance spectroscopy will be applied to elucidate the structure of the reaction product and establish whether CfbCD is a reductase or reductive cyclase. 2) Structure, conformational dynamics, and oligomerization state changes of CfbCD. Significant insight into the mechanism and allosteric regulation of CfbCD can be obtained by assessing changes in the structure and dynamics of the complex during the catalytic cycle. To accomplish this, a combination of size-exclusion chromatography, hydrogen-deuterium exchange mass spectrometry, molecular dynamics simulations, and high-resolution structural methods will be employed. 3) Source, order, and stereochemistry of proton additions during CfbCD catalysis. Details regarding the order and stereochemistry of proton additions during the CfbCD reaction will be uncovered using a combined spectroscopic and computational approach. Complementary mechanistic studies employing site-directed mutagenesis and substrate analogs will establish the identity of active site acid residues and the possible involvement of substrate-assisted catalysis during the CfbCD reaction.

09 BIOMASS FUELS↗
NASA NTRS1972

Design study of an air pump and integral lift engine ALF-504 using the Lycoming 502 core

Design studies were conducted for an integral lift fan engine utilizing the Lycoming 502 fan core with the final MQT power turbine. The fan is designed for a 12.5 bypass ratio and 1.25:1 pressure ratio, and provides supercharging for the core. Maximum sea level static thrust is 8370 pounds with a specific fuel consumption of 0.302 lb/hr-lb. The dry engine weight without starter is 1419 pounds including full-length duct and sound-attenuating rings. The engine envelope including duct treatment but not localized accessory protrusion is 53.25 inches in diameter and 59.2 inches long from exhaust nozzle exit to fan inlet flange. Detailed analyses include fan aerodynamics, fan and reduction gear mechanical design, fan dynamic analysis, engine noise analysis, engine performance, and weight analysis.

Rauch, D.↗
NASA NTRS1982

Study of noise reduction characteristics of composite fiber-reinforced panels, interior panel configurations, and the application of the tuned damper concept

The application of fiber reinforced composite materials, such as graphite epoxy and Kevlar, for secondary or primary structures developing in the commercial airplane industry was investigated. A composite panel program was initiated to study the effects of some of the parameters that affect noise reduction of these panels. The fiber materials and the ply orientation were chosen to be variables in the test program. It was found that increasing the damping characteristics of a structural panel will reduce the vibration amplitudes at resonant frequencies with attendant reductions in sound reduction. Test results for a dynamic absorber, a tuned damper, are presented and evaluated.

Lameris, J.↗
NASA NTRS1984

Analysis of head-down tilt as an analog of weightlessness using a methematical simulation model

Antiorthostasis or head down tilt of a moderate degree was used as a ground based analog of weightless space flight to study headward fluid shifts, decreased plasma volume, orthostatic intolerance and muscular skeletal degradation. A mathematical model was used to help interpret these observations. The model proved most valuable for these studies was originally developed as a description of the major circulatory, fluid and electrolyte control systems. Two different experimental studies are employed to validate the model. The first is a 24 hour head down tilt study and the second is a 7 day head down bed rest study. The major issues addressed include the reduction in plasma volume, the dynamic changes of venous pressure and cardiac output, the extent of central hypervolemia during long term zero g exposure, the existence of an early diuresis, the mechanisms which alter the renal regulating hormones during the short term and long term periods, the significance of potassium loss on other zero g responses, and the role of transcapillary filtration in adjusting fluid shifts. The use of mathematical models as an interpretive and analysis technique for experimental research for space life science is illustrated.

Leonard, J. I.↗
NASA NTRS1992

Effects Of Compressibility On Dynamic Stall

Report presents results of computations and measurements of compressible flow about an airfoil, angle of attack of which oscillates about static-stall angle. Study focuses on effects of compressibility on dynamic stall. Of particular interest are conditions determining onset of separation of flow, which leads to premature dynamic stall and consequent significant reduction of lift.

Carr, L. W.↗
NASA NTRS1994

The control of satellites with microgravity constraints: The COMET Control System

The COMET attitude determination and control system, using inverse dynamics and a novel torque distribution/momentum management technique, has shown great flexibility, performance, and robustness. Three-axis control with two wheels is an inherent consequence of inverse dynamics control which allows for reduction in spacecraft weight and cost, or alternatively, provides a simple means of failure-redundancy for three-wheel spacecraft. The control system, without modification, has continued to perform well in spite of large changes in spacecraft mass properties and mission orbit altitude that have occurred during development. This flexibility has obviated imposition of early stringent ADACS design constraints and has greatly reduced commonly incurred ADACS modification costs and delay associated with program maturation.

Grossman, Walter↗
NASA NTRS2022

STITCH: A Subgrid-Scale Model for Energy Buildup in the Solar Corona

The solar corona routinely exhibits explosive activity, in particular coronal mass ejections and their accompanying eruptive ares, that have global-scale consequences. These events and their smaller counterparts, coronal jets, originate in narrow, sinuous lament channels. The key processes that form and evolve the channels operate on still smaller spatial scales and much longer time scales, culminating in a vast separation of characteristic lengths and times that govern these explosive phenomena. In this article, we describe implementation and tests of an efficient subgrid-scale model for generating eruptive structures in magnetohydrodynamics (MHD) coronal simulations. STITCH {STatistical InjecTion of Condensed Helicity { is a physics-based, reduced representation of helicity condensation: a process wherein small-scale vortical surface convection forms ubiquitous current sheets, and pervasive reconnection across the sheets mediates an inverse cascade of magnetic helicity and free energy, thereby forming the lament channels. We have developed a formalism, STITCH, that abstracts these complex processes into a single term in Ohm's law and the induction equation that directly injects tangential magnetic flux into the low corona. We show that our approach is in very good agreement with a full helicity-condensation calculation that treats all of the dynamics explicitly, while enabling substantial reductions in temporal duration and spatial resolution. In addition, we illustrate the flexibility of STITCH at forming localized lament channels and at energizing complex surface flux distributions that have sinuous boundaries. STITCH is simple to implement and computationally ecient, making it a powerful technique for physics-based modeling of solar eruptive events.

J T Dahlin↗
DOE OSTI2021

Dimensionality reduction

This chapter presents an introduction to some of the key dimensionality reduction methods currently used in data science. The intended audience is pure mathematicians. The chapter puts special emphasis on connecting the fundamental ideas in dimensionality reduction to a diverse set of mathematical domains, including geometry, dynamical systems, representation theory, and category theory.

dimension reduction, geometry, dynamical systems, ↗
DOE OSTI2023

Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances

Abstract Thermoelectric materials convert heat into electricity through thermally driven charge transport in solids or vice versa for cooling. To compete with conventional energy‐conversion technologies, a thermoelectric material must possess the properties of both an electrical conductor and a thermal insulator. However, these properties are normally mutually exclusive because of the interconnection between scattering mechanisms for charge carriers and phonons. Recent theoretical investigations on sub‐device scales have revealed that nanopillars attached to a membrane exhibit a multitude of local phonon resonances, spanning the full spectrum, that couple with the heat‐carrying phonons in the membrane and cause a reduction in the in‐plane thermal conductivity, with no expected change in the electrical properties because the nanopillars are outside the pathway of voltage generation and charge transport. Here this effect is demonstrated experimentally for the first time by investigating device‐scale suspended silicon membranes with GaN nanopillars grown on the surface. The nanopillars cause up to 21% reduction in the thermal conductivity while the power factor remains unaffected, thus demonstrating an unprecedented decoupling in the semiconductor's thermoelectric properties. The measured thermal conductivity behavior for coalesced nanopillars and corresponding lattice‐dynamics calculations provide evidence that the reductions are mechanistically tied to the phonon resonances. This finding paves the way for high‐efficiency solid‐state energy recovery and cooling.

Spann, Bryan T.↗
NASA NTRS2004

Nonlinear Oscillations and Flow of Gas Within Closed and Open Conical Resonators

A dissonant acoustic resonator with a conical shaped cavity was tested in four configurations: (A) baseline resonator with closed ends and no blockage; (B) closed resonator with internal blockage; (C) ventilated resonator with no blockage; and (D) ventilated resonator with an applied pressure differential. These tests were conducted to investigate the effects of blockage and ventilation holes on dynamic pressurization. Additionally, the investigation was to determine the ability of acoustic pressurization to impede flow through the resonator. In each of the configurations studied, the entire resonator was oscillated at the gas resonant frequency while dynamic pressure, static pressure, and temperature of the fluid were measured. In the final configuration, flow through the resonator was recorded for three oscillation conditions. Ambient condition air was used as the working fluid. The baseline results showed a marked reduction in the amplitude of the dynamic pressure waveforms over previously published studies due to the use of air instead of refrigerant as the working fluid. A change in the resonant frequency was recorded when blockages of differing geometries were used in the closed resonator, while acoustic pressure amplitudes were reduced from baseline measurements. A sharp reduction in the amplitude of the acoustic pressure waves was expected and recorded when ventilation ports were added. With elevated pressure applied to one end of the resonator, flow was reduced by oscillating the cavity at the fluid fundamental resonant frequency compared to cases without oscillation and oscillation off-resonance.

Daniels, Christopher↗
DOE OSTI2025

Lattice Anisotropy-Driven Reduction of Phonon Velocities in Black Phosphorus

Phonon dynamics and transport determine how heat is utilized and dissipated in materials. In 2D systems for optoelectronics and thermoelectrics, the impact of nanoscale material structure on phonon propagation is central to controlling thermal conduction. Here, we directly observe in-plane coherent acoustic phonon propagation in black phosphorus (BP) using ultrafast electron microscopy. We identify a significant reduction of the group velocities in directions intermediate to the armchair and zigzag lattice directions. Using a machine learning-based model with an >8000 atom supercell, we find that this slowing results from the mixing of in-plane transverse and longitudinal acoustic phonons and is independent of broken symmetries of edge reconstructions. In conclusion, this work demonstrates how coherent phonon transport is sensitive to propagation direction in the lattice plane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

A finite dynamic element for laminated composite plates and shells

Development of finite dynamic elements can result in a significant reduction of computing time and cost for calculation of natural frequencies and mode shapes, which is an essential part of flutter prediction. Analysis with and without the dynamic terms is an alternative to constructing a new finite element mesh, to determine whether the mesh is sufficiently refined. Finite dynamic elements show spectacular improvement in convergence of higher modes with mesh refinement, but the improvement for lower modes is not so great. Cost reduction ratios greater than 20 have been observed for some modes. An average cost reduction ratio of 12 was achieved for the first six modes of a swept, tapered sandwich composite plate, at the 3 percent error level. Another set of calculations was made to determine the mesh density and cost parameters for which none of the first 12 frequencies was in error by more than 3 percent. It was found that the computing cost parameter for the dynamic element was about three times lower than the basic triangular element and 5.9 times lower than an eight-node isoparametric element.

Martin, C. W.↗