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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Effect of Vertical Strut Arrangements on Compression Characteristics of 3D Printed Polymer Lattice Structures: Experimental and Computational Study

This paper discusses the behavior of the three-dimensional (3D) printed polymer lattice core structures during compressive deformation, by both physical testing and computer modeling. Four lattice configurations based on the body-centered cubic (BCC) unit cell were selected to investigate the effect of vertical strut arrangements on stiffness, failure load, and energy absorption per unit mass or the specific energy absorption (SEA). The basic BCC unit cell consists of struts connecting the body center to the corners of the cube. Three variations in the BCC configuration considered in this study are (1) BCCV, with vertical members connecting all nodes of the lattice, (2) BCCA, with vertical members in alternating layers of the lattice, and (3) BCCG, with a gradient in the number of vertical members increasing from none at the top layer to all vertical members at the bottom layer. The unit cell dimensions were 5 mm × 5 mm × 5 mm with strut diameter of 1 mm. The lattice was assembled with 5 cells in the x and y directions and 4 cells in the z direction. Specimens were first made by 3D printing by using a fused deposition modeling printer with acrylonitrile–butadiene–styrene thermoplastic. Specimens were then tested under compression in the z direction under quasi-static conditions. Finite element analysis was used to model the compressive behavior of the different lattice structures. Results from both experiments and finite element models show that the strength of the lattice structures is greater when vertical members are present, and the SEA depends on the lattice geometry and not its mass.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Numerical Investigation and Optimization of a Flushwall Injector for Scramjet Applications at Hypervelocity Flow Conditions

An investigation utilizing Reynolds-averaged simulations (RAS) was performed in order to find optimal designs for an interdigitated flushwall injector suitable for scramjet applications at hypervelocity conditions. The flight Mach number, duct height, spanwise width, and injection angle were the design variables selected to maximize two objective functions: the thrust potential and combustion efficiency. A Latin hypercube sampling design-of-experiments method was used to select design points for RAS. A methodology was developed that automated building geometries and generating grids for each design. The ensuing RAS analysis generated the performance database from which the two objective functions of interest were computed using a one-dimensional performance utility. The data were fitted using four surrogate models: an artificial neural network (ANN) model, a cubic polynomial, a quadratic polynomial, and a Kriging model. Variance-based decomposition showed that both objective functions were primarily driven by changes in the duct height. Multiobjective design optimization was performed for all four surrogate models via a genetic algorithm method. Optimal solutions were obtained at the upper and lower bounds of the flight Mach number range. The Kriging model obtained an optimal solution set that predicted high values for both objective functions. Additionally, three challenge points were selected to assess the designs on the Pareto fronts. Further sampling among the designs of the Pareto fronts are required in order to lower the errors and perform more accurate surrogate-based optimization. sed optimization.

Shenoy, Rajiv R.↗
DOE OSTI2016

From dots to doughnuts: Two-dimensionally confined deposition of polyelectrolytes on block copolymer templates

The combination of block copolymer templating with electrostatic self-assembly provides a simple and robust method for creating nano-patterned polyelectrolyte multilayers over large areas. The deposition of the first polyelectrolyte layer provides important insights on the initial stages of multilayer buildup. Here, we focus on two-dimensionally confined “dots” patterns afforded by block copolymer films featuring hexagonally-packed cylinders that are oriented normal to the substrate. Rendering the cylinder caps positively charged enables the selective deposition of negatively charged polyelectrolytes on them under salt-free conditions. The initially formed polyelectrolyte nanostructures adopt a toroidal (“doughnut”) shape, which results from retraction of dangling polyelectrolyte segments into the “dots” upon drying. With increasing exposure time to the polyelectrolyte solution, the final shape of the deposited polyelectrolyte transitions from a doughnut to a hemisphere. In conclusion, these insights would enable the creation of patterned polyelectrolyte multilayers with increased control over adsorption selectivity of the additional incoming polyelectrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Database-wide hazard modelling of the onset of DIII-D tearing modes with field features

The rate of onset (hazard) of tearing modes is modelled probabilistically using statistical learning algorithms. Axisymmetric energy-density equilibrium fields are taken as raw high-dimensional input features which are reduced with principal component analysis. Signal processing of non-axisymmetric magnetics fluctuation array data provides the target information from which to learn. Model selection, visualization and calibration assessment procedures are detailed. Here, the analysis is deployed at large scale across the DIII-D tokamak database. Standard model selection criteria suggest that the energy-density post-processed feature is a better choice for modelling the onset rate compared to the non-processed equilibrium reconstruction solution. Two example applications of the learned rate function are demonstrated: (i) proximity-to-onset discharge monitoring and (ii) database analysis showing an (expected) observational global trend that the general hazard increases as a plasma performance metric increases. An important connection between the hazard function and its use as a conditional probability generator is reviewed in the Appendix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Measuring and directing charge transfer in heterogenous catalysts

Abstract Precise control of charge transfer between catalyst nanoparticles and supports presents a unique opportunity to enhance the stability, activity, and selectivity of heterogeneous catalysts. While charge transfer is tunable using the atomic structure and chemistry of the catalyst-support interface, direct experimental evidence is missing for three-dimensional catalyst nanoparticles, primarily due to the lack of a high-resolution method that can probe and correlate both the charge distribution and atomic structure of catalyst/support interfaces in these structures. We demonstrate a robust scanning transmission electron microscopy (STEM) method that simultaneously visualizes the atomic-scale structure and sub-nanometer-scale charge distribution in heterogeneous catalysts using a model Au-catalyst/SrTiO 3 -support system. Using this method, we further reveal the atomic-scale mechanisms responsible for the highly active perimeter sites and demonstrate that the charge transfer behavior can be readily controlled using post-synthesis treatments. This methodology provides a blueprint for better understanding the role of charge transfer in catalyst stability and performance and facilitates the future development of highly active advanced catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Coupling among Microbial Communities, Biogeochemistry, and Mineralogy across Biogeochemical Facies

Physical properties of sediments are commonly used to define subsurface lithofacies and these same physical properties influence subsurface microbial communities. This suggests an (unexploited) opportunity to use the spatial distribution of facies to predict spatial variation in biogeochemically relevant microbial attributes. Here, we characterize three biogeochemical facies—oxidized, reduced, and transition—within one lithofacies and elucidate relationships among facies features and microbial community biomass, diversity, and community composition. Consistent with previous observations of biogeochemical hotspots at environmental transition zones, we find elevated biomass within a biogeochemical facies that occurred at the transition between oxidized and reduced biogeochemical facies. Microbial diversity—the number of microbial taxa—was lower within the reduced facies and was well-explained by a combination of pH and mineralogy. Null modeling revealed that microbial community composition was influenced by ecological selection imposed by redox state and mineralogy, possibly due to effects on nutrient availability or transport. As an illustrative case, we predict microbial biomass concentration across a three-dimensional spatial domain by coupling the spatial distribution of subsurface biogeochemical facies with biomass-facies relationships revealed here. We expect that merging such an approach with hydro-biogeochemical models will provide important constraints on simulated dynamics, thereby reducing uncertainty in model predictions.

Stegen, James C.↗
DOE OSTI2012

Pair distribution function-derived mechanism of a single-crystal to disordered to single-crystal transformation in a hemilabile metal-organic framework

Flexible metal-organic frameworks (MOFs) are materials of great current interest. A small class of MOFs show flexibility driven by reversible bonding rearrangements that lead directly to unusual properties. Cu-SIP-3 is a MOF based on the 5-sulfoisophthalate ligand, where the strong copper-carboxylate bonds ensure that the three-dimensional integrity of the structure is retained while allowing bonding changes to occur at the more weakly bonding sulfonate group leading to unusual properties such as the ultra-selective adsorption of only certain gases. While the integrity of the framework remains intact during bonding changes, crystalline order is not retained at all times during the transformations. X-Ray diffraction reveals that highly crystalline single crystals lose order during the transformation before regaining crystallinity once it is complete. Here we show how X-ray pair distribution function analysis can be used to reveal the mechanism of the transformations in Cu-SIP-3, identifying the sequence of atomic displacements that occur in the disordered phase. A similar approach reveals the underlying mechanism of Cu-SIP-3's ultra-selective gas adsorption.

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

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simulations and large-scale sampling required to rigorously predict hydrogen equilibrium in these systems, we turn to compositional machine learning models as the most feasible approach to screen on the order of tens of thousands of candidate equimolar high entropy alloys (HEAs). Critically, we show that machine learning models can predict hydride thermodynamics and capacities with reasonable accuracy (e.g. a mean absolute error in desorption enthalpy prediction of ~5 kJ mol H 2 –1 ) and that explainability analyses capture the competing trade-offs that arise from feature interdependence. We can therefore elucidate the multi-dimensional Pareto optimal set of materials, i.e., where two or more competing objective properties can't be simultaneously improved by another material. This provides rapid and efficient down-selection of the highest priority candidates for more time-consuming density functional theory investigations and experimental validation. Various targets were selected from the predicted Pareto front (with saturation capacities approaching two hydrogen per metal and desorption enthalpy less than 60 kJ mol H 2 –1 ) and were experimentally synthesized, characterized, and tested amongst an international collaboration group to validate the proposed novel hydrides. Finally, additional top-predicted candidates are suggested to the community for future synthesis efforts, and we conclude with an outlook on improving the current approach for the next generation of computational HEA hydride discovery efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Development of Wien filter for small ion gun of surface analysis

The gas cluster ion beam (GCIB) and liquid metal ion beam have been studied in the context of ion beam usage for analytical equipment in applications such as X-ray photoelectron spectroscopy and secondary ion mass spectroscopy (SIMS). In particular, small ion sources are used for the secondary ion generation and ion etching. To set the context to this study, the SIMS project has been launched to develop ion-gun based analytical equipment for the Korea Basic Science Institute. The objective of the first stage of the project is the generation of argon beams with a GCIB system [A. Kirkpatrick, Nucl. Instrum. Methods Phys. Res., Sect. B 206, 830–837 (2003)] that consists of a nozzle, skimmer, ionizer, acceleration tube, separation system, transport system, and target. The Wien filter directs the selected cluster beam to the target system by exploiting the velocity difference of the generated particles from GCIB. In this paper, we present the theoretical modeling and three-dimensional electromagnetic analysis of the Wien filter, which can separate Ar{sup +}{sub 2500} clusters from Ar{sup +}{sub 2400} to Ar{sup +}{sub 2600} clusters with a 1-mm collimator.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Electromodulation spectroscopy of highly mismatched alloys

The electronic band structure of highly mismatched alloys (HMAs) was very successfully explored using electromodulation (EM) spectroscopy, i.e., photoreflectance (PR), electroreflectance, and contactless electroreflectance (CER). With these techniques, the optical transitions between the valence band and the E – and E + bands, which are formed in the conduction band of dilute nitrides and dilute oxides, were observed and used to formulate the band anticrossing model, which well describes the electronic band structure of HMAs. In this tutorial, principles of EM spectroscopy are presented and shortly discussed. Special attention is focused on PR and CER techniques, which are nondestructive and have recently been widely applied to study the electronic band structure of HMAs and low dimensional heterostructures containing HMAs. For these methods, experimental setups are described, and theoretical approaches to analyze the experimental data are introduced. Finally, to show the utility of EM spectroscopy, selected examples of the application of this method to study various issues in HMAs are presented and briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effect of Proximity of Features on the Damage Threshold During Submicron Additive Manufacturing Via Two-Photon Polymerization

Two-photon polymerization (TPP) is a laser writing process that enables fabrication of millimeter scale three-dimensional (3D) structures with submicron features. In TPP, writing is achieved via nonlinear two-photon absorption that occurs at high laser intensities. Thus, it is essential to carefully select the incident power to prevent laser damage during polymerization. Currently, the feasible range of laser power is identified by writing small test patterns at varying power levels. Here in this paper, we demonstrate that the results of these tests cannot be generalized, because the damage threshold power depends on the proximity of features and reduces by as much as 47% for overlapping features. We have identified that this reduction occurs primarily due to an increase in the single-photon absorptivity of the resin after curing. We have captured the damage from proximity effects via X-ray 3D computed tomography (CT) images of a non-homogenous part that has varying feature density. Part damage manifests as internal spherical voids that arise due to boiling of the resist. We have empirically quantified this proximity effect by identifying the damage threshold power at different writing speeds and feature overlap spacings. In addition, we present a first-order analytical model that captures the scaling of this proximity effect. Based on this model and the experiments, we have identified that the proximity effect is more significant at high writing speeds; therefore, it adversely affects the scalability of manufacturing. The scaling laws and the empirical data generated here can be used to select the appropriate TPP writing parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Stitching h-BN by atomic layer deposition of LiF as a stable interface for lithium metal anode

Defects are important features in two-dimensional (2D) materials that have a strong influence on their chemical and physical properties. Through the enhanced chemical reactivity at defect sites (point defects, line defects, etc.), one can selectively functionalize 2D materials via chemical reactions and thereby tune their physical properties. We demonstrate the selective atomic layer deposition of LiF on defect sites of h-BN prepared by chemical vapor deposition. The LiF deposits primarily on the line and point defects of h-BN, thereby creating seams that hold the h-BN crystallites together. The chemically and mechanically stable hybrid LiF/h-BN film successfully suppresses lithium dendrite formation during both the initial electrochemical deposition onto a copper foil and the subsequent cycling. In conclusion, the protected lithium electrodes exhibit good cycling behavior with more than 300 cycles at relatively high coulombic efficiency (>95%) in an additive-free carbonate electrolyte.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Kinetic frustration by limited bond availability controls the LAT protein condensation phase transition on membranes

LAT is a membrane-linked scaffold protein that undergoes a phase transition to form a two-dimensional protein condensate on the membrane during T cell activation. Governed by tyrosine phosphorylation, LAT recruits various proteins that ultimately enable condensation through a percolation network of discrete and selective protein-protein interactions. Here, we describe detailed kinetic measurements of the phase transition, along with coarse-grained model simulations, that reveal that LAT condensation is kinetically frustrated by the availability of bonds to form the network. Unlike typical miscibility transitions in which compact domains may coexist at equilibrium, the LAT condensates are dynamically arrested in extended states, kinetically trapped out of equilibrium. Modeling identifies the structural basis for this kinetic arrest as the formation of spindle arrangements, favored by limited multivalent binding interactions along the flexible, intrinsically disordered LAT protein. These results reveal how local factors controlling the kinetics of LAT condensation enable formation of different, stable condensates, which may ultimately coexist within the cell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Charge distribution in lightning flashes

Four VHF receivers about 10 km apart were used to detect three-dimensional lightning VHF sources during active thunderstorms. A computer implemented algorithm was used to determine the difference in the time of arrival (DTOA) between the VHF pulses. The three-dimensional source locations determined from the DTOA were correlated with ground electric field measurements (0.1 Hz to 1.5 MHz). Four cloud to ground (CG) and three intracloud (IC) flashes, selected randomly, were studied. A point charge model was used to determine the charge being removed during the different phases of CG and IC flashes. It was determined that return strokes lowered between 24.1 and 3.6 coulombs of negative charge to ground from heights between 10.5 and 5.8 km above MSL. The interstroke process after the first return stroke in a CG flash lowered between 3.4 and 0.9 coulombs of negative charge between the heights of 14.2 (near the cloud tops) to heights of 5.8 km (near the beginning of the leader-return stroke process).

Rustan, P. L.↗
NASA NTRS1982

The baroclinic instability of highly structured one-dimensional basic states

A frictionless, adiabatic, quasi-geostrophic model on a beta-plane was employed to examine the baroclinic instability of highly structured one-dimensional basic states. Definitions of the model eigenvalue equation, the boundary conditions, and the fluxes and energetics are provided, and highly structured average wind speed and temperature profiles were selected to represent a wide range of latitudes. Attention was given to the instability source, wavelength, growth rate, phase velocity, steering levels, and the vertical structure of their amplitude, phase, meridional entropy transport, and conversion of potential-to-kinetic energy. Green modes, Charney-Eady modes, and the modes defined in the paper are examined in connection with the highly structured profiles. The eigenvalue approach is shown to be superior to the numerical time integration approach and necessary conditions for instabilities are defined.

Fullmer, J. W. A.↗
NASA NTRS1988

Radarclinometry - Bootstrapping the radar reflectance function from the image pixel-signal frequency distribution and an altimetry profile

A method for determining the dependence of radar backscatter on incidence angle that is applicable to the region corresponding to a particular radar image is derived. The method is based on enforcing mathematical consistency between the frequency distribution of the images' pixel signals and a one-dimensional frequency distribution of slope component, which is obtained from a radar or laser altimetry profile in or near the imaged area. To test the resulting algorithm, an arbitrarily selected reflectance function is used to generate an artificial radar image from a digitized topographic map of the Lake Champlain West quadrangle in the Adirondack Mountains, U.S. It is found that, for 99 percent of the data, the maximum error is 1 degree.

Wildey, Robert L.↗
NASA NTRS1990

Theoretical predictions

In order to understand the impact of man made chemicals on the atmospheric ozone layer, it is essential to develop models that can perform long term predictions of future ozone changes. An advantage of using two dimensional models is that they can be used to predict latitudinal and seasonal changes in ozone. The formulation and recent improvements are described in 2-D models, which are used herein, along with the three dimensional models that are currently being developed to better simulate transport of chemically active trace gases, especially in polar regions. The range in 2-D model calculations is described. Selected fields calculated by these models are compared with observations. A number of scenarios have been defined, which encompass possible emission rates of different halocarbons. Because of the large uncertainties in the rates for heterogeneous processes, the calculated responses of the models include only the effects of homogeneous chemistry. One important distinction among the models is their ability to account for temperature feedbacks on the calculated ozone changes.

Brasseur, G.↗
NASA NTRS1995

Validation of the NPARC code for nozzle afterbody flows at transonic speeds

The NPARC code, a Reynolds-averaged full Navier-Stokes code, was validated for nozzle afterbody (boatail) flow fields at transonic speeds. The flow fields about three geometries were studied: an axisymmetric nozzle with attached flow; an axisymmetric nozzle with separated flow: and a two-dimensional (rectangular) nozzle with separated flow. Three turbulence models, Baldwin-Lomax, Baldwin-Barth, and Chien k-epsilon, were used to determine the effect of turbulence model selection on the flow field solution. Static pressure distributions on the nozzle surfaces and pitot pressure measurements in the exhaust plume were examined. Results from the NPARC code compared very well with experimental data for all cases. For attached flow fields, the effect of the turbulence models showed no discernable differences. The Baldwin-Barth model yielded better results than either the Chien k-epsilon or the Baldwin-Lomax model for separated flow fields.

Debonis, James R.↗