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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Decomposition of ethylene on small Pd particles

New results have been obtained which contribute to the understanding of hydrocarbon reactions on the surface of highly dispersed metal systems. Small particle of Pd were grown by electron beam evaporation on cleavage planes of high purity natural mica under ultrahigh vacuum conditions. Samples were subsequently characterized by transmission electron microscopy. Average particle sizes ranged from about 1 to 10 nm diameter. The chemisoption and decomposition of C2H4 on the Pd particles was studied using Auger electron spectroscopy and flash thermal desorption. It is shown that (a) C2H4 decomposes on Pd particles at room temperature, (b) specific surface sites are causing decomposition, and (c) the proportion of such active sites is significantly greater for the smaller metal particles. This enhanced reactivity may be due to an increase in the density of step, corner, and edge sites with a decrease in particle size.

Durrer, W. G.↗
NASA NTRS1988

Thermal measurements for jets in disturbed and undisturbed crosswind conditions

A direct comparison is made of the thermal field properties for a low-disturbance and a high-disturbance level condition affecting the low-temperature air jets introduced into gas turbine combustor aft sections in order both to cool the high-temperature gases and quench the combustion reactions. Sixty-four fast-response thermocouples were simultaneously sampled and corrected for their time constant effect at a downstream plane close to the jet exit. Histograms formed from independent samples were sufficiently smooth to approximate a pdf.

Wark, Candace E.↗
NASA NTRS1991

A strongly goal-directed close-range vision system for spacecraft docking

In this presentation, we will propose a strongly goal-oriented stereo vision system to establish proper docking approach motions for automated rendezvous and capture (AR&C). From an input sequence of stereo video image pairs, the system produces a current best estimate of: contact position; contact vector; contact velocity; and contact orientation. The processing demands imposed by this particular problem and its environment dictate a special case solution; such a system should necessarily be, in some sense, minimalist. By this we mean the system should construct a scene description just sufficiently rich to solve the problem at hand and should do no more processing than is absolutely necessary. In addition, the imaging resolution should be just sufficient. Extracting additional information and constructing higher level scene representations wastes energy and computational resources and injects an unnecessary degree of complexity, increasing the likelihood of malfunction. We therefore take a departure from most prior stereopsis work, including our own, and propose a system based on associative memory. The purpose of the memory is to immediately associate a set of motor commands with a set of input visual patterns in the two cameras. That is, rather than explicitly computing point correspondences and object positions in world coordinates and trying to reason forward from this information to a plan of action, we are trying to capture the essence of reflex behavior through the action of associative memory. The explicit construction of point correspondences and 3D scene descriptions, followed by online velocity and point of impact calculations, is prohibitively expensive from a computational point of view for the problem at hand. Learned patterns on the four image planes, left and right at two discrete but closely spaced instants in time, will be bused directly to infer the spacecraft reaction. This will be a continuing online process as the docking collar approaches.

Boyer, Kim L.↗
NASA NTRS2010

Spacecraft Attitude Tracking and Maneuver Using Combined Magnetic Actuators

The accuracy of spacecraft attitude control using magnetic actuators only is low and on the order of 0.4-5 degrees. The key reason is that the magnetic torque is two-dimensional and it is only in the plane perpendicular to the magnetic field vector. In this paper novel attitude control algorithms using the combination of magnetic actuators with Reaction Wheel Assembles (RWAs) or other types of actuators, such as thrusters, are presented. The combination of magnetic actuators with one or two RWAs aligned with different body axis expands the two-dimensional control torque to three-dimensional. The algorithms can guarantee the spacecraft attitude and rates to track the commanded attitude precisely. A design example is presented for Nadir pointing, pitch and yaw maneuvers. The results show that precise attitude tracking can be reached and the attitude control accuracy is comparable with RWAs based attitude control. The algorithms are also useful for the RWAs based attitude control. When there are only one or two workable RWAs due to RWA failures, the attitude control system can switch to the control algorithms for the combined magnetic actuators with the RWAs without going to the safe mode and the control accuracy can be maintained.

Zhou, Zhiqiang↗
DOE OSTI2026

Exact solution of the DeWitt-Brehme-Hobbs equation in copropagating electromagetic and gravitational waves

An accelerated charge interacts with its own electromagnetic field, a phenomenon known as electromagnetic radiation reaction. The DeWitt-Brehme-Hobbs (DWBH) equation describes the motion of a charged mass in the presence of combined electromagnetic and gravitational fields, taking into account electromagnetic radiation-reaction effects. Here, we find the first exact analytical solution of the DWBH equation in the case of a charged mass in the presence of copropagating and otherwise arbitrary electromagnetic and gravitational plane waves. As a consequence of the Penrose limit, the scenario considered here can be seen as a local limit around ultrarelativistic trajectories in a general curved spacetime. Finally, the paradigmatic example of an electromagnetic wave in the presence of a constant-amplitude gravitational wave is worked out explicitly and it is shown how the presence of the gravitational wave can qualitatively change electromagnetic radiation-reaction effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)

Hydrolysis is a common transformation reaction that can affect the environmental fate of many organic compounds. In this study, three proposed mechanisms of alkaline hydrolysis of 2,4,6-trinitrotoluene (TNT) and 2,4-dinitroaniline (DNAN) were investigated with plane-wave density functional theory (DFT) combined with ab initio and classical molecular dynamics (AIMD/MM) free energy simulations, Gaussian basis set DFT calculations, and correlated molecular orbital theory calculations. Most of the computations in this study were carried out using the Arrows web based tools. For each mechanism: Meisenheimer complex formation, nucleophilic aromatic substitution, and proton abstraction reaction energies and activation barriers were calculated for the reaction at each relevant site. For TNT, it was found that the most kinetically favorable first hydrolysis steps involve Meisenheimer complex formation by attachment of OH$^{-}$ at the C1 and C3 arene carbons and proton abstraction from the methyl group. The nucleophilic aromatic substitution reactions at the C2 and C4 arene carbons were found to be thermodynamically favorable. However, the calculated activation barriers were slightly lower than previous studies, but still found to be $\Delta$G$^{\ddagger} \approx 18$ kcal/mol using PBEo AIMD/MM free energy simulations, suggesting the reactions are not kinetically significant. For DNAN, the barriers of nucleophilic aromatic substitution were even greater ($\Delta$G$^{\ddagger} > 29$ kcal/mol PBEo AIMD/MM). Further, the most favorable hydrolysis reaction for DNAN was found to be a two-step process in which the hydroxyl first attacks the C1 carbon to form a Meisenheimer complex at the C1 arene carbon C1-(OCH$_3$)OH$^{-}$, subsequently, the methoxy anion (-OCH$_3$) at the C1 arene carbon dissociates and the proton shuttles from the C1-OH to the dissociated methoxy group, resulting in methanol and an aryloxy anion.

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

Morphology‐controlled synthesis of multi‐metal‐based spinel oxide nanocatalysts and their performance for oxygen reduction

Abstract We present a one‐pot colloidal synthesis method for producing monodisperse multi‐metal (Co, Mn, and Fe) spinel nanocrystals (NCs), including nanocubes, nano‐octahedra, and concave nanocubes. This study explores the mechanism of morphology control, showcasing the pivotal roles of metal precursors and capping ligands in determining the exposed crystal planes on the NC surface. The cubic spinel NCs, terminated with exclusive {100}‐facets, demonstrate superior electrocatalytic activity for the oxygen reduction reaction (ORR) in alkaline media compared to their octahedral and concave cubic counterparts. Specifically, at 0.85 V, (CoMn)Fe 2 O 4 spinel oxide nanocubes achieve a high mass activity of 23.9 A/g and exhibit excellent stability, highlighting the promising ORR performance associated with {100}‐facets of multi‐metal spinel oxides over other low‐index and high‐index facets. Motivated by exploring the correlation between ORR performance and surface atom arrangement (active sites), surface element composition, as well as other factors, this study introduces a prospective approach for shape‐controlled synthesis of advanced spinel oxide NCs. It underscores the significance of catalyst shape control and suggests potential applications as nonprecious metal ORR electrocatalysts.

Li, Can↗
DOE OSTI2021

Functionalized Embedded Monometallic Nickel Catalysts for Enhanced Hydrogen Evolution: Performance and Stability

Viable anionic exchange membrane (AEM) electrolysis for H 2 production requires highly active hydrogen evolution reaction (HER) catalysts that are also robust and cost-effective. Traditionally juxtaposition of two transition metals with one being more oxophilic is necessary for easier access to water in the inner Helmholtz plane as a source of protons in the crucial Volmer step for enhanced HER activity. However, they are prone to passivation at anodic potentials or deactivation via the formation of sub-surface metal hydrides at high cathodic overpotentials. Here we report a method of enabling close juxtaposition of Ni-Ni-oxide surfaces by functionalizing Ni-based catalysts via the careful thermal treatment of carbon-supported Ni nano-particles chelated with a select organic chelating compound referred to as cupferron. This functionalization results in an embedded Ni surface with a clear graphitic coating engendering long-term stability for passivation and subsurface hydride formation. The stability and activity of the functionalized Ni catalyst are demonstrated in half-cell RDE and full-cell AEM membrane-based hydrogen pump experiments. In the case of the latter, the functionalized Ni outperforms carbon-supported Pt.

25 ENERGY STORAGE↗
NASA NTRS2008

Reaction Wheel Disturbance Modeling, Jitter Analysis, and Validation Tests for Solar Dynamics Observatory

The Solar Dynamics Observatory (SDO) aims to study the Sun's influence on the Earth by understanding the source, storage, and release of the solar energy, and the interior structure of the Sun. During science observations, the jitter stability at the instrument focal plane must be maintained to less than a fraction of an arcsecond for two of the SDO instruments. To meet these stringent requirements, a significant amount of analysis and test effort has been devoted to predicting the jitter induced from various disturbance sources. One of the largest disturbance sources onboard is the reaction wheel. This paper presents the SDO approach on reaction wheel disturbance modeling and jitter analysis. It describes the verification and calibration of the disturbance model, and ground tests performed for validating the reaction wheel jitter analysis. To mitigate the reaction wheel disturbance effects, the wheels will be limited to operate at low wheel speeds based on the current analysis. An on-orbit jitter test algorithm is also presented in the paper which will identify the true wheel speed limits in order to ensure that the wheel jitter requirements are met.

Liu,Kuo-Chia↗
NASA NTRS1987

Passive scalar entrainment and mixing in a forced, spatially-developing mixing layer

Numerical simulations are performed for the forced, spatially-developing plane mixing layer in two and three dimensions. Transport of a passive scalar field is included in the computation. This, together with the allowance for spatial development in the simulations, affords the opportunity for study of the asymmetric entrainment of irrotational fluid into the layer. The inclusion of a passive scalar field provides a means for simulating the effect of this entrainment asymmetry on the generation of 'products' from a 'fast' chemical reaction. Further, the three-dimensional simulations provide useful insight into the effect of streamwise structures on these entrainment and 'fast' reaction processes. Results from a two-dimensional simulation indicate 1.22 parts high-speed fluid are entrained for every one part low-speed fluid. Inclusion of streamwise vortices at the inlet plane of a three-dimensional simulation indicate a further increase in asymmetric entrainment - 1.44:1. Results from a final three-dimensional simulation are presented. In this case, a random velocity perturbation is imposed at the inlet plane. The results indicate the 'natural' development of the large spanwise structures characteristic of the mixing layer.

Lowery, P. S.↗
DOE OSTI2023

Orientation-dependent etching of silicon by fluorine molecules: A quantum chemistry computational study

Anisotropic etching is a widely used process in semiconductor manufacturing, in particular, for micro- and nanoscale texturing of silicon surfaces for black silicon production. The typical process of plasma-assisted etching uses energetic ions to remove materials in the vertical direction, creating anisotropic etch profiles. Plasmaless anisotropic etching, considered here, is a less common process that does not use ions and plasma. The anisotropy is caused by the unequal etching rates of different crystal planes; the etching process, thus, proceeds in a preferred direction. In this paper, we have performed quantum chemistry modeling of gas-surface reactions involved in the etching of silicon surfaces by molecular fluorine. The results confirm that orientation-dependent etch rates are the reason for anisotropy. The modeling of F 2 dissociative chemisorption on F-terminated silicon surfaces shows that Si–Si bond breaking is slow for the Si(111) surface, while it is fast for Si(100) and Si(110) surfaces. Both Si(100) and Si(110) surfaces incorporate a larger number of fluorine atoms resulting in Si–Si bonds having a larger amount of positive charge, which lowers the reaction barrier of F 2 dissociative chemisorption, yielding a higher etch rate for Si(100) and Si(110) surfaces compared to Si(111) surfaces. Molecular dynamics modeling of the same reactions has shown that the chosen reactive bond order potential does not accurately reproduce the lower reaction barriers for F 2 dissociative chemisorption on Si(100) and Si(100) surfaces. Furthermore, reparameterization is necessary to model the anisotropic etching process that occurs at lower temperatures.

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

Covariant classical charged particle motion in a plane electromagnetic wave revisited

We revisit the covariant formulation of a charged particle’s motion under the influence of a plane electromagnetic wave in classical picture. In the first case, we reproduce Meyer’s result by solving relativistic equation of motion ignoring radiation reaction in vacuum assuming zero mass approximation or null vector case ($k^µk_µ = k^2 = 0$). Then, we extend this approach to include the medium effects as perturbations in the propagation of electromagnetic wave (i. e. $k^2 ≠ 0$) and explore the effects of these perturbations in mass shift of the particle.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

The non-adiabatic nanoreactor: towards the automated discovery of photochemistry

The ab initio nanoreactor has previously been introduced to automate reaction discovery for ground state chemistry. In this work, we present the nonadiabatic nanoreactor, an analogous framework for excited state reaction discovery. We automate the study of nonadiabatic decay mechanisms of molecules by probing the intersection seam between adiabatic electronic states with hyper-real metadynamics, sampling the branching plane for relevant conical intersections, and performing seam-constrained path searches. We illustrate the effectiveness of the nonadiabatic nanoreactor by applying it to benzene, a molecule with rich photochemistry and a wide array of photochemical products. Our study confirms the existence of several types of S 0 /S 1 and S 1 /S 2 conical intersections which mediate access to a variety of ground state stationary points. We elucidate the connections between conical intersection energy/topography and the resulting photoproduct distribution, which changes smoothly along seam space segments. The exploration is performed with minimal user input, and the protocol requires no previous knowledge of the photochemical behavior of a target molecule. We demonstrate that the nonadiabatic nanoreactor is a valuable tool for the automated exploration of photochemical reactions and their mechanisms.

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

BlueSTEAl: A pair of silicon arrays and a zero-degree phoswich detector for studies of scattering and reactions in inverse kinematics

BlueSTEAl, the Blue (aluminum chamber of) Silicon TElescope Arrays for light nuclei, has been developed to study direct reactions in inverse kinematics, as well as scattering and breakup reactions using radioactive ion beams. It is a detector system consisting of a pair of annular silicon detector arrays and a zero-degree phoswich plastic scintillator. For typical binary reaction studies in inverse kinematics, light ions are detected by the Si array in coincidence with heavy recoils detected by the phoswich placed at the focal-plane of a zero-degree magnetic spectrometer. The Si array can also be used to detect light nuclei such as beryllium and carbon with clear isotope separation, while the phoswich can also be placed at zero degrees without a spectrometer and used as a high-efficiency beam counting monitor with particle identification capability at the rate of up to ~5 × 10 4 particles per second. This paper reports on the capabilities of BlueSTEAl as determined by recent experiments performed at the Texas A&M Cyclotron Institute. Furthermore, the device is also anticipated to be used in future experiments at other radioactive ion beam facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2005

Line of Sight Stabilization of James Webb Space Telescope

The James Webb Space Telescope (JWST) builds upon the successful flight experience of the Chandra Xray Telescope by incorporating an additional LOS pointing servo to meet the more stringent pointing requirements. The LOS pointing servo, referred to in JWST as the Fine Guidance Control System (FGCS), will utilize a Fine Guidance Sensor (FGS) as the sensor, and a Fine Steering Mirror (FSM) as the actuator. The FSM is a part of the Optical Telescope Element (OTE) and is in the optical path between the tertiary mirror and the instrument focal plane, while the FGS is part of the Integrated Science Instrument Module (ISIM). The basic Chandra spacecraft bus attitude control and determination architecture, utilizing gyros, star trackers/aspect camera, and reaction wheels, is retained for JWST. This system has achieved pointing stability of better than 0.5 arcseconds. To reach the JWST requirements of milli-arcsecond pointing stability with this ACS hardware, the local FGCS loop is added to the optical path. The FGCS bandwidth is about 2.0 Hz and will therefore attenuate much of the spacecraft ACS induced low frequency jitter. In order to attenuate the higher frequency (greatet than 2.0 Hz) disturbances associated with reaction wheel static and dynamic imbalances, as well as bearing run-out, JWST will employ a two-stage passive vibration isolation system consisting of (1) 7.0 Hz reaction wheel isolators between each reaction wheel and the spacecraft bus, and (2) a 1.0 Hz tower isolator between the spacecraft bus and the Optical Telescope Element (OTE). In order to sense and measure the LOS, the FGS behaves much like an autonomous star tracker that has a very small field of view and uses the optics of the telescope. It performs the functions of acquisition, identification and tracking of stars in its 2.5 x 2.5 arcminute field of view (FOV), and provides the centroid and magnitude of the selected star for use in LOS control. However, since only a single star is being tracked at any time within the FGS FOV there is only tip and tilt information; rotation about the FGS LOS will not be sensed. The FGCS uses the FSM to move the guide star within the FGS FOV and place the centroid of the guide star at any desired position within the FGS focal plane. Using this architecture allows the FGCS to correct the low frequency LOS jitter that is induced by the spacecraft ACS in pitch and yaw, and achieve the milli-arcsecond pointing stability required by JWST. The less stringent ISIM FOV roll performance will be provided solely by the ACS, using the spacecraft gyros and star trackers. Since the FSM is in the optical path, the pointing stabilrty of a science object in any of the instruments will be similar to that of the guide star LOS.

Meza, Luis↗
DOE OSTI2026

Basal Plane Doping to Activate Colloidal MoS 2 Nanosheets for Catalytic Hydrodeoxygenation of para- Cresol

The valorization of biomass into biofuels is a critical process for producing renewable fuels. Hydrodeoxygenation (HDO), particularly over doped molybdenum disulfide (MoS 2 ), a transition metal dichalcogenide (TMD) material, is a common representative catalytic reaction system for converting biomass-derived materials into useful hydrocarbons. However, the location and role of dopants, such as Co, in HDO is not fully understood. The effects of dopant location and oxidation state are often precluded by inhomogeneity in the ensemble properties of nanosheet size and dopant dispersion, as well as difficulty in observing the behavior of atomic site behavior directly. Using a colloidal approach to synthesize cobalt-doped MoS 2 nanosheets with controlled dopant concentration, combined with X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations, we determine that basal plane doped Co (25% Co:Mo mole ratio) shows peak catalytic activity in HDO of para-cresol, a model biomass-derived compound, and that basal Co sites are demonstrably more active than edge sites. By observing these doping effects in MoS 2 catalysts for HDO, we can further optimize not only the production of carbon-neutral fuels but also direct the tailoring of doped TMD catalysts toward their intended applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unraveling Dimensional Tuning: From 2D to 3D in Covalent Organic Frameworks for Enhanced 2e – Oxygen Reduction Reaction

Covalent organic frameworks (COFs) with a two-dimensional (2D) topology have recently emerged as promising catalyst systems for the electrosynthesis of hydrogen peroxide (H 2 O 2 ) from oxygen (O 2 ). However, designing 2D catalysts to achieve higher H 2 O 2 selectivity presents a significant challenge because of the extensive layer stacking and the aggregated active sites located in the basal planes. It results in lower atom utilization, which requires attention. In this study, we present two functionally similar COFs: one with a 2D rhombus topology (2D@BT_TPA-COF) and another with a three-dimensional (3D) noninterpenetrated pts topology (3D@BT_TPA-COF). Both COFs were utilized for the 2e – oxygen reduction reaction (2e – ORR). Tunning the dimensionality from 2D to 3D resulted in an increase in H 2 O 2 selectivity from approximately ~56% to approximately ~96% (at 0.4 V) and a rise in the turnover frequency (TOF) from 0.05 to 0.08 s –1 at 0.3 V. Nonaggregated active site distribution over 3D topology, featuring higher active site exposure, provides better access to the O 2 /electrolyte and facilitates electron transfer leading to higher 2e – ORR activity and selectivity compared to the 2D counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗