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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Deprotection of N ‐ tert ‐Butoxycarbonyl (Boc) Protected Functionalized Heteroarenes via Addition–Elimination with 3‐Methoxypropylamine

Continued pursuit of functionalized soft‐N‐donor complexant scaffolds with favorable solubility and kinetics profiles applicable for the separation of the trivalent minor actinides from the lanthanides has attracted significant interest over the last three decades. Recent work from this laboratory resulted in the production of various N ‐Boc protected [1,2,4]triazinyl‐pyridin‐2‐yl indole Lewis basic procomplexants which necessitated the removal of the indole N ‐Boc protecting group prior to evaluation of complexant efficacy in separations assays. Traditional deprotection strategies involving trifluoroacetic and other protic and Lewis acids proved unsuccessful in removal of the recalcitrant indole‐ N ‐Boc protecting group necessitating the development of a new strategy for deprotection of this complexant class. A serendipitous result facilitated utilization of 3‐methoxypropylamine as a mild deprotecting agent for various N ‐Boc protected heteroarenes via a proposed addition–elimination mechanism. Method development, application to various heteroarenes including indoles, 1,2‐indazoles, 1,2‐pyrazoles, and related derivatives, a ten‐fold scale‐up reaction, and experimental evaluation of a preliminary mechanistic hypothesis are reported herein.

Gulledge, Zachary Z.↗
DOE OSTI2023

First benchmarked electron cooling simulations from first principles

We present the first microscopic electron cooling simulations from first principles with accurate prediction of cooling time. These simulations were performed using our previously developed numerical method, PHAD, which is the first efficient large-scale collisional numerical method in beam physics. The simulation results are benchmarked with the experimental data of the low energy bunched electron cooling of ion beams at the storage ring CSRm at the IMP facility in China. Here, we have accurately considered the nonlinear dynamics in the whole accelerator system in addition to the electron cooling section. As a result, our simulations correctly reproduced cooling times of the experiments from first principles and without any tuning or fitting parameters in the code.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Sonochemical synthesis of carbon dots, mechanism, effect of parameters, and catalytic, energy, biomedical and tissue engineering applications

Carbon-based nanomaterials are gaining more and more interest because of their wide range of applications. In this study, carbon dots (CDs) have shown exclusive interest due to unique and novel physicochemical, optical, electrical, and biological properties. Since their discovery, CDs became a promising material for wide range of research applications from energy to biomedical and tissue engineering applications. At same time several new methods have been developed for the synthesis of CDs. Compared to many of these methods, the sonochemical preparation is a green method with advantages such as facile, mild experimental conditions, green energy sources, and feasibility to formulate CDs and doped CDs with controlled physicochemical properties and lower toxicity. In the last five years, the sonochemically synthesized CDs were extensively studied in a wide range of applications. In this review, we discussed the sonochemical assisted synthesis of CDs, doped CDs and their nanocomposites. In addition to the synthetic route, we will discuss the effect of various experimental parameters on the physicochemical properties of CDs; and their applications in different research areas such as bioimaging, drug delivery, catalysis, antibacterial, polymerization, neural tissue engineering, dye absorption, ointments, electronic devices, lithium ion batteries, and supercapacitors. This review concludes with further research directions to be explored for the applications of sonochemical synthesized CDs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accurate and Efficient Prediction of p K w in Aqueous Electrolytes Using Local Electrostatic Potentials

The K w =10 -pK w in aqueous electrolytes exhibit significant variations as a function of ion concentration. This behavior is not well-described by the Pitzer model, particularly at high concentrations. Here, we provide a molecular interpretation of the concentration dependent trends in p K w and develop a new method that accurately predicts the dissociation constant based upon the local electrostatic potential of the water oxygen that is determined by its nearest neighbors. The method is computationally efficient, relying only upon sampling of the local configurations (via molecular dynamics) and a small set of experimentally measured p K w . It is extensible to a range of salt compositions and the molecular understanding of the local potentials provides new routes toward the development of electrolytes with tailored physicochemical properties like p K w .

anions↗
DOE OSTI2021

Microwave-Assisted Synthesis of Cu@IrO 2 Core-Shell Nanowires for Low-Temperature Methane Conversion

A facile microwave-assisted synthesis was developed for the tunable fabrication of a novel Cu@IrO 2 core@shell nanowire motif. Experimental parameters, such as (i) reaction time, (ii) the method of addition of the Ir precursor, (iii) capping agent, (iv) reducing agent, as well as (v) the capping agent-to-reducing agent ratio, were subsequently optimized. The viability of other methods based on previously reported literature, such as refluxing, stirring, and physical sonication, was studied and compared with our optimized microwave-assisted protocol in creating our as-prepared materials. It should be noted that the magnitude of the IrO 2 shell could be tailored based on varying the Cu: Ir ratio coupled with judicious variations in the amounts of capping agent and reducing agent. Structural characterization techniques, such as XRD, XPS, and HRTEM (including HRTEM-EDS), were used to analyze our Cu@IrO 2 motifs. Specifically, the shell could be reliably tailored from sizes of 10 nm, 8 nm, 6 nm, and 3.5 nm with corresponding Cu: Ir ratios of 10:1, 15:1, 20:1, and 25:1, respectively. Moreover, the structural integrity of the motifs was probed and found to have been maintained after not only heat treatment but also the post-methane conversion process, indicative of an intrinsically high stability. Both components within the CuO-IrO 2 interface were able to activate methane at temperatures between 400 to 500 K with a reduction of the associated metal cations (Cu 2+ → Cu 1+ ; Ir 4+ → Ir 3+ ) and the deposition of CH x fragments on the surface, as clearly observed in the ambient-pressure XPS results. Thus, on the basis of their stability and chemical activity, these core-shell materials could be very useful for the catalytic conversion of methane into 'higher value" chemicals.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Empirical modeling of dopability in diamond-like semiconductors

Carrier concentration optimization has been an enduring challenge when developing newly discovered semiconductors for applications (e.g., thermoelectrics, transparent conductors, photovoltaics). This barrier has been particularly pernicious in the realm of high-throughput property prediction, where the carrier concentration is often assumed to be a free parameter and the limits are not predicted due to the high computational cost. In this work, we explore the application of machine learning for high-throughput carrier concentration range prediction. Bounding the model within diamond-like semiconductors, the learning set was developed from experimental carrier concentration data on 127 compounds ranging from unary to quaternary. The data were analyzed using various statistical and machine learning methods. Accurate predictions of carrier concentration ranges in diamond-like semiconductors are made within approximately one order of magnitude on average across both p- and n-type dopability. The model fit to empirical data is analyzed to understand what drives trends in carrier concentration and compared with previous computational efforts. Lastly, dopability predictions from this model are combined with high-throughput quality factor predictions to identify promising thermoelectric materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Morphological descriptors of nanoparticles: The link between atomistic structures and x-ray absorption spectra

Understanding and quantifying the morphology of nanoparticles are essential for linking their atomic structure to diverse applications and verifying theoretical models. While experimental information on the structure of nanoparticles in the size range below ∼5 nm can be extracted from x-ray absorption spectroscopy using a small number of descriptors—most commonly coordination numbers—developing an understanding of morphology descriptors from experimental data remains a challenge. Here, in this study, we introduce NanoGene, a genetic algorithm-based method for generating structurally diverse nanoparticle models guided by user-defined descriptors. We establish correlations among structural, size-related, and morphological descriptors and demonstrate how experimentally accessible parameters, such as coordination numbers, can be leveraged to infer otherwise inaccessible ones, such as the generalized coordination number or particle oblateness. Principal component and clustering analyses reveal the relative importance of descriptors, with the number of atoms emerging as a key discriminant of the nanoparticle structure. By providing both the methodology and an extensive dataset of nanoparticle geometries, this work offers a practical foundation for descriptor-based analysis and interpretation of experimental observations, bridging the gap between local atomic coordinates and global morphological characterization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Assessing methods in fusion and fitting for time series construction in remote sensing-based earth observations

This study evaluates the comparative performance of spatiotemporal fusion and time-series fitting methods for constructing high-spatiotemporal-resolution remote sensing time-series data. Due to in-class similarity of fusion methods and fitting methods, we employ the Fit-FC (Fitting, spatial Filtering, and residual Compensation) model as a representative fusion method and the linear harmonic fitting model as a representative fitting method. Both Fit-FC and the linear harmonic fitting are widely used for high-spatiotemporal-resolution time-series data construction, and we modify the original Fit-FC model to enable automatic time-series fusion. To ensure data representativeness, we use 3 years (2019–2021) of Harmonized Landsat and Sentinel-2 surface reflectance datasets and Terra MCD43A4 products. Eight experimental regions are selected worldwide to guarantee generalization of the comparative performance between fusion and fitting methods, covering diverse land-use types (cropland, developed land, forest, and grassland) and varying climatological conditions. Time-series of NDVI and surface reflectance are analyzed under both actual observations and simulated data-missing scenarios. The constructed time-series data reveals that (1) the modified Fit-FC and linear harmonic fitting model achieve excellent performance in constructing high-resolution time-series images; (2) the fusion method outperforms the fitting method in constructing time-series of NDVI and surface reflectance images in cropland-, forest-, and grassland-dominated regions; (3) both methods achieve comparable performance in developed-dominated regions; (4) the fusion method is more robust to missing data, and better captures abrupt phenological transitions under conditions of continuous missing data; (5) the fitting method is computationally more efficient, making it suitable for large-scale time-series image reconstruction. This study provides valuable insights for selecting optimal strategies to generate high-resolution time-series images across diverse application scenarios and lays a foundation for extensions to other vegetation indices or land surface variables.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Atomic Force Microscopy Measurement of the Resistivity of Semiconductors

The surface of silicon substrates has been studied experimentally and theoretically by the method of atomic force microscopy spreading resistance imaging, and measuring techniques for the spreading resistance of semiconductors have been developed based on these data. It has been shown that the resistivity of silicon can be determined reliably if the force with which the probe is pressed against the substrate exceeds some threshold. The influence of the environment on the values of currents in the probe–substrate system has been studied. It has been found that the electrical performance of semiconductors can be properly determined by atomic force microscopy spreading resistance imaging under high-vacuum conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Use of the Wilshire Equations to Correlate and Extrapolate Creep Data of Inconel 617 and Nimonic 105

Advanced power plant alloys must endure high temperatures and pressures for durations at which creep data are often not available, necessitating the extrapolation of creep life. A recently developed creep life extrapolation method is the Wilshire equations, with which multiple approaches can be used to increase the goodness of fit of available experimental data and improve the confidence level of calculating long-term creep strength at times well beyond the available experimental data. In this article, the Wilshire equation is used to extrapolate the creep life of Inconel 617 and Nimonic 105 to 100,000 h. The use of (a) different methods to determine creep activation energy, (b) region splitting, (c) heat- and processing-specific tensile strength data, and (d) short-duration test data were investigated to determine their effects on correlation and extrapolation. For Inconel 617, using the activation energy of lattice self-diffusion as Q C * resulted in a poor fit with the experimental data. Additionally, the error of calculated rupture times worsened when splitting regions. For Nimonic 105, the error was reduced when heat- and processing-specific tensile strengths were used. Extrapolating Inconel 617 creep strength to 100,000 h life gave conservative results when compared to values calculated by the European Creep Collaborative Committee.

36 MATERIALS SCIENCE↗
NASA NTRS1964

The Effects of Wind on Sounding Rockets

A theory to account for the effects of wind on sounding rockets is developed and discussed. A rapid method for calculating the effects of wind is presented. The results of a series of calculations are compared with experimental values. Several suggestions are made to reduce the sensitivity of sounding rockets to winus and to provide better predictions.

SOUNDING ROCKET↗
NASA NTRS1973

Computer based analyses of the response of box type structures to random pressures.

Analysis of the vibration of the internal structure of a relatively simple flight vehicle structural model consisting of a multicellular box in which two parallel outer face plates (skins) are connected together by several internal plates (ribs) which are parallel to each other and normal to the face plates. Such a box is representative of a wing or stabilizer structure. Three representations of the structure were considered in the computation. The simplest model which can account for the coupling between the face plates and the ribs is a two-dimensional assembly of beams. A more realistic, yet still simple, three-dimensional model has been developed using the Rayleigh-Ritz method. The third computational method employed was the NASTRAN finite-element displacement method. The computational results are compared with experimental data.

Clarkson, B. L.↗
NASA NTRS1974

High-temperature earth-storable propellant acoustic cavity technology

Design criteria, methods and data, were developed to permit effective design of acoustic cavities for use in regeneratively cooled OME-type engines. This information was developed experimentally from two series of motor firings with high-temperature fuel during which the engine stability was evaluated under various conditions and with various cavity configurations. Supplementary analyses and acoustic model testing were used to aid cavity design and interpretation of results. Results from this program clearly indicate that dynamic stability in regeneratively cooled OME-type engines can be ensured through the use of acoustic cavities. Moreover, multiple modes of instability were successfully suppressed with the cavity.

Oberg, C. L.↗
NASA NTRS1975

On the calculation of supersonic, separating, and reattaching flows

A method is developed for solving the laminar and turbulent compressible boundary-layer equations for separating and reattaching flows. Results of this method are compared with experimental data for two laminar and three turbulent boundary-layer, shock-wave interactions. Several Navier-Stokes solutions were obtained for each of the laminar boundary-layer, shock-wave interactions considered. Comparison of these solutions indicates a first-order sensitivity in C sub f to the computational mesh selected in both the viscous and inviscid portions of the flow.

Murphy, J. D.↗
NASA NTRS1983

Experimental modal analysis

Experimental modal analysis is extremely important with regard to verification of analytical models, identification of vibration and acoustic problems, and structural modification and sensitivity analysis. With the expanding access of the testing environment to computational power, the complexity of existing approaches, as well as the development of new approaches, to the estimation of modal parameters has grown tremendously. Currently, the state of the art in experimental modal analysis involves methods that can be grouped in four categories: forced normal mode excitation method, frequency response function method, damped complex exponential function method, and mathematical input-output model methods. The theoretical basis of each of these general approaches, with appropriate references, is reviewed briefly.

Allemang, R. J.↗
NASA NTRS1984

Experimental and analytical investigations into airfoil icing

Methods of analyzing and measuring experimentally the accretion of ice and its effect on airfoil aerodynamic performance are presented. An analytical method for predicting water droplet impingement has been developed and shows the influence of airfoil leading edge radius and thickness on droplet impingement to be significant. Rime ice accretions are predicted including time dependent effects and these shapes compare well to experiment. Scaling water droplet impingement and rime ice accretion is discussed. Predictions of the effect of rime ice on airfoil performance are developed based on empirical and analytical methods. Techniques for measuring and simulating ice accretions for wind tunnel tests compare well to actual iced airfoil aerodynamic data. Data showing the effect of ice on measured airfoil performance using real and simulated ice are presented.

Bragg, M. B.↗
NASA NTRS1985

Dynamic large deflection response of composite laminates subjected to impact

Impact responses of composite laminates with and without initial stresses are investigated using the finite element method. A nine-node isoparametric quadrilateral element based on the Mindlin plate theory and the von Karman large deflection assumptions is developed. An experimentally established contact law which accounts for the permanent indentation is incorporated into the finite element program to evaluate the impact force. In the time integration, the Newmark constant acceleration algorithm is used in conjunction with successive iterations within each time step. Numerical results, including the contact force histories, deflections and strains in the plate, are presented.

Chen, J. K.↗
NASA NTRS1992

Numerical simulation of geometric scale effects in cylindrical self-field MPD thrusters

A 2D, two-temperature, single fluid MHD code which incorporates classical plasma transport coefficients and Hall effects has been developed to predict steady-state, self-field MPD thruster performance. The governing equations and numerical methods of solution are outlined and discussed. Experimental comparisons are used to validate model predictions. The model accurately predicts thrust and reproduces trends in the discharge voltage for discharge currents below experimentally measured onset values. However, because the model does not include electrode effects the calculated voltage drops are significantly lower than experimentally measured values. Predictions of thrust and flow efficiency are made for a matrix of fifteen cylindrical thruster geometries assuming a fully ionized argon propellant.

Lapointe, M.↗