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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 sources NASA NTRS DOE OSTI

DOE OSTI2020

Establishing structure-sensitivity of ceria reducibility: real-time observations of surface-hydrogen interactions

The first layer of atoms on an oxide catalyst provides the first sites for adsorption of reactants and the last sites before products or oxygen are desorbed. We employ a unique combination of morphological, structural, and chemical analyses of a model ceria catalyst with different surface terminations under an H 2 environment to unequivocally establish the effect of the last layer of atoms on surface reduction. (111) and (100) terminated epitaxial islands of ceria are simultaneously studied in situ allowing for a direct investigation of the structure–reducibility relationship under identical conditions. Kinetic rate constants of Ce 4+ to Ce 3+ transformation and equilibrium concentrations are extracted for both surface terminations. Unlike the kinetic rate constants, which are practically the same for both types of islands, more pronounced oxygen release, and overall higher reducibility were observed for (100) islands compared to (111) ones. The findings are in agreement with coordination-limited oxygen vacancy formation energies calculated by density functional theory. The results point out the important aspect of surface terminations in redox processes, with particular impact on the catalytic reactions of a variety of catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Accumulation of high-value bioproducts in planta can improve the economics of advanced biofuels

Coproduction of high-value bioproducts at biorefineries is a key factor in making biofuels more cost-competitive. One strategy for generating coproducts is to directly engineer bioenergy crops to accumulate bioproducts in planta that can be fractionated and recovered at biorefineries. Here, we develop quantitative insights into the relationship between bioproduct market value and target accumulation rates by investigating a set of industrially relevant compounds already extracted from plant sources with a wide range of market prices and applications, including <$10/kg (limonene, latex, and polyhydroxybutyrate [PHB]), $10 to $100/kg (cannabidiol), and >$100/kg (artemisinin). These compounds are used to identify a range of mass fraction thresholds required to achieve net economic benefits for biorefineries and the additional amounts needed to reach a target $2.50/gal biofuel selling price, using cellulosic ethanol production as a test case. Bioproduct market prices and recovery costs determine the accumulation threshold; we find that moderate- to high-value compounds (i.e., cannabidiol and artemisinin) offer net economic benefits at accumulation rates of just 0.01% dry weight (dwt) to 0.02 dwt%. Lower-value compounds, including limonene, latex, and PHB, require at least an order-of-magnitude greater accumulation to overcome additional extraction and recovery costs (0.3 to 1.2 dwt%). We also find that a diversified approach is critical. For example, global artemisinin demand could be met with fewer than 10 biorefineries, while global demand for latex is equivalent to nearly 180 facilities. Our results provide a roadmap for future plant metabolic engineering efforts aimed at increasing the value derived from bioenergy crops.

09 BIOMASS FUELS↗

DOE OSTI2022

Marine Microeukaryote Metatranscriptomics: Sample Processing and Bioinformatic Workflow Recommendations for Ecological Applications

Microeukaryotes (protists) serve fundamental roles in the marine environment as contributors to biogeochemical nutrient cycling and ecosystem function. Their activities can be inferred through metatranscriptomic investigations, which provide a detailed view into cellular processes, chemical-biological interactions in the environment, and ecological relationships among taxonomic groups. Established workflows have been individually put forth describing biomass collection at sea, laboratory RNA extraction protocols, and bioinformatic processing and computational approaches. Here, we present a compilation of current practices and lessons learned in carrying out metatranscriptomics of marine pelagic protistan communities, highlighting effective strategies and tools used by practitioners over the past decade. We anticipate that these guidelines will serve as a roadmap for new marine scientists beginning in the realms of molecular biology and/or bioinformatics, and will equip readers with foundational principles needed to delve into protistan metatranscriptomics.

Cohen, Natalie R.↗

NASA NTRS1973

Inventory of forest and rangeland and detection of forest stress

The author has identified the following significant results. Three small scales of CIR photography were interpreted to determine the number of bark beetle-killed trees detected in each of six spot size categories. A procedure was developed to predict the probability of detecting spots in each spot size category and in turn to estimate the number of infestations and dead trees even on the smallest scale. Statistical tests of the data indicated that the linear model did not fit the data and that other models should be tested. As a result of daily monitoring of Black Hills radiometric instruments it was possible to show the spectral energy relationships in the ponderosa pine ecosystems over time. These data have been helpful for comparison with radiance signatures extracted from ERTS-1 bulk 70mm using precision microdensitometry. Effects of atmospheric interference were shown by a 30 percent increase in scene radiance on channel 4 of the satellite imagery. A calibration and scaling technique was developed and tested to enable interpretation of ERTS-1 bulk and precision data for the Atlanta test site. The technique includes calibration of a photographic copy system for the I2S image combiner and the production of scaled overlays of grid coordinate systems, study area locations, and outline maps of county boundaries.

Heller, R. C.↗

NASA NTRS1994

A study of the formation and dynamics of the Earth's plasma sheet using ion composition data

Over two years of data from the Lockheed Plasma Composition Experiment on the ISEE 1 spacecraft, covering ion energies between 100 eV/e and about 16 keV/e, have been analyzed in an attempt to extract new information about three geophysical issues: (1) solar wind penetration of the Earth's magnetic tail; (2) relationship between plasma sheet and tail lobe ion composition; and (3) possible effects of heavy terrestrial ions on plasma sheet stability.

Lennartsson, O. W.↗

NASA NTRS2004

Phylogenetic and physiological diversity of microorganisms isolated from a deep greenland glacier ice core

We studied a sample from the GISP 2 (Greenland Ice Sheet Project) ice core to determine the diversity and survival of microorganisms trapped in the ice at least 120,000 years ago. Previously, we examined the phylogenetic relationships among 16S ribosomal DNA (rDNA) sequences in a clone library obtained by PCR amplification from genomic DNA extracted from anaerobic enrichments. Here we report the isolation of nearly 800 aerobic organisms that were grouped by morphology and amplified rDNA restriction analysis patterns to select isolates for further study. The phylogenetic analyses of 56 representative rDNA sequences showed that the isolates belonged to four major phylogenetic groups: the high-G+C gram-positives, low-G+C gram-positives, Proteobacteria, and the Cytophaga-Flavobacterium-Bacteroides group. The most abundant and diverse isolates were within the high-G+C gram-positive cluster that had not been represented in the clone library. The Jukes-Cantor evolutionary distance matrix results suggested that at least 7 isolates represent new species within characterized genera and that 49 are different strains of known species. The isolates were further categorized based on the isolation conditions, temperature range for growth, enzyme activity, antibiotic resistance, presence of plasmids, and strain-specific genomic variations. A significant observation with implications for the development of novel and more effective cultivation methods was that preliminary incubation in anaerobic and aerobic liquid prior to plating on agar media greatly increased the recovery of CFU from the ice core sample.

Bacteria/classification/genetics/isolation & purif↗

NASA NTRS2011

Rotary Wing Deceleration Use on Titan

Rotary wing decelerator (RWD) systems were compared against other methods of atmospheric deceleration and were determined to show significant potential for application to a system requiring controlled descent, low-velocity landing, and atmospheric research capability on Titan. Design space exploration and down-selection results in a system with a single rotor utilizing cyclic pitch control. Models were developed for selection of a RWD descent system for use on Titan and to determine the relationships between the key design parameters of such a system and the time of descent. The possibility of extracting power from the system during descent was also investigated.

Young, Larry A.↗

DOE OSTI2025

Data-driven emulation of modal aerosol microphysics via neural operator-based modeling

The complexity and the small characteristic scales of aerosol microphysical processes pose a big challenge for accurate and efficient Earth system simulations at regional and global scales. In this work, we construct and evaluate a surrogate model: the aerosol deep operator network (ADON), a physics-inspired dual-net architecture for emulating the aerosol microphysics parameterization suite in the version 2 of the Energy Earth System Model (E3SMv2). The current version of the surrogate model is trained on a dataset comprising 9.8 million samples obtained from a global E3SMv2 simulation with the horizontal resolution of about one degree under cloud-free conditions. Incorporating domain spatial and temporal coordinates, as well as principle components extracted from training data, the dual-net surrogate model effectively captures the intricate representations of aerosol and the relationship with atmospheric state variables, achieving an R-squared score over $$95.7\%$$ for all the lognormal aerosol modes in the extrapolated regime. The validated model provides feature importance of input variables and their impact on the predictive capacity of the surrogate model in relation to the E3SM. The computational cost of online inference time deployed on CPUs and GPUs with lower precisions highlights ADON’s efficiency and potential in robust predictive modeling for large-scale Earth system computations.

Bai, Zhe↗

NASA NTRS1980

The spatial resolving power of earth resources satellites: A review

The significance of spatial resolving power on the utility of current and future Earth resources satellites is critically discussed and the relative merits of different approaches in defining and estimating spatial resolution are outlined. It is shown that choice of a particular measure of spatial resolution depends strongly on the particular needs of the user. Several experiments have simulated the capabilities of future satellite systems by degradation of aircraft images. Surprisingly, many of these indicated that improvements in resolution may lead to a reduction in the classification accuracy of land cover types using computer assisted methods. However, where the frequency of boundary pixels is high, the converse relationship is found. Use of imagery dependent upon visual interpretation is likely to benefit more consistently from higher resolutions. Extraction of information from images will depend upon several other factors apart from spatial resolving power: these include characteristics of the terrain being sensed, the image processing methods that are applied as well as certain sensor characteristics.

Townshend, J. R. G.↗

NASA NTRS1992

Carbon dioxide budget in a temperature grassland ecosystem

Eddy correlation measurements of CO2 flux made during May-October 1987 and June-August 1989 were employed, in conjunction with simulated data, to examine the net exchange of CO2 in a temperature grassland ecosystem. Simulated estimates of CO2 uptake were used when flux measurements were not available. These estimates were based on daily intercepted photosynthetically active radiation, air temperature, and extractable soil water. Soil CO2 flux and dark respiration of the aerial part of plants were estimated using the relationships developed by Norman et al. (1992) and Polley et al. (1992) at the study site. The results indicate that the CO2 exchange between this ecosystem and the atmosphere is highly variable. The net ecosystem CO2 exchange reached its peak value (12-18 g/sq m d) during the period when the leaf area index was maximum. Drought, a frequent occurrence in this region, can change this ecosystem from a sink to a source for atmospheric CO2. Comparison with data on dry matter indicated that the aboveground biomass accounted for about 45-70 percent of the net carbon uptake, suggesting the importance of the below ground biomass in estimating net primary productivity in this ecosystem.

Kim, Joon↗

DOE OSTI2020

System and methods for automated detection, reasoning and recommendations for resilient cyber systems

A method for securing an IT (information technology) system using a set of methods for knowledge extraction, event detection, risk estimation and explanation for ranking cyber-alerts which includes a method to explain the relationship (or an attack pathway) from an entity (user or host) and an event context to another entity (a high-value resource) and an event context (attack or service failure).

Choudhury, Sutanay↗

DOE OSTI2024

Dual X-ray computed tomography-aided classification of melt pool boundaries and flaws in crept additively manufactured parts

In metal additive manufacturing (AM), understanding the process-structure-performance relationships requires a combination of multi-scale characterization techniques that allows for the measurement of the melt pool shape and boundary and classifying various defects and flaws in the AM parts. Such approaches can be destructive, only 2D in nature, or have a small field of view and can be complex to co-register and analyze. Here, in this work, we present a non-destructive 3D inspection technique that employs dual-energy X-ray computed tomography (XCT) along with a model-based iterative reconstruction (MBIR) and a new segmentation algorithm. The proposed approach and algorithm are not only capable of classifying and quantifying flaws such as pores, cracks, and inclusions, but they also allow for the extraction of microstructural features such as melt pool boundaries (MPB) and melt pool regions (MPR), that can help understand process-structure-performance relationships for alloys under study. As an exemplar application, we employed the method for characterization of an additively manufactured aluminum alloy crept under tensile stress at 300 °C for 1064 h. Our results demonstrate high quality segmentation and classification of various flaws and MPB and MPR, for the first time, using 3D X-ray CT inspection. The delineated MPB and MPR in the crept samples reveal the preferential growth paths of cracks that formed during creep deformation. The technique was used for successfully quantifying the characteristics (number of defects, their density, volume fraction, etc.) of the manufacturing-induced pores and creep-induced cracks, which is necessary to better understand the creep failure mechanisms of the material.

36 MATERIALS SCIENCE↗

NASA NTRS1986

An empirical study of software design practices

Software engineers have developed a large body of software design theory and folklore, much of which was never validated. The results of an empirical study of software design practices in one specific environment are presented. The practices examined affect module size, module strength, data coupling, descendant span, unreferenced variables, and software reuse. Measures characteristic of these practices were extracted from 887 FORTRAN modules developed for five flight dynamics software projects monitored by the Software Engineering Laboratory (SEL). The relationship of these measures to cost and fault rate was analyzed using a contingency table procedure. The results show that some recommended design practices, despite their intuitive appeal, are ineffective in this environment, whereas others are very effective.

Card, David N.↗

NASA NTRS2016

Organic Analysis in Miller Range 090657 and Buckley Island 10933 CR2 Chondrites: Part 1 In-Situ Observation of Carbonaceous Material

Primitive carbonaceous chondrites contain a wide variety of organic material, ranging from soluble discrete molecules to insoluble unstructured kerogen-like component as well as structured nano-globules of macromolecular carbon. The relationship between the soluble organic molecules, macromolecular organic material, and host minerals are poorly understood. Due to the differences in extractability of soluble and insoluble organic materials, the analysis methods for each differ and are often performed independently. The combination of soluble and insoluble analyses, when performed concurrently, can provide a wider understanding on spatial distribution, and elemental, structural and isotopic composition of organic material in primitive meteorites. Furthermore, they can provide broader perspective on how extraterrestrial organic ma-terials potentially contributed to the synthesis of life's essential compounds such as amino acids, sugar acids, activated phosphates and nucleobases.

Cao, T.↗

DOE OSTI2026

Structural and Mechanical Analysis of Individual Mineralized Collagen Fibrils Using In Situ Transmission Electron Microscopy

Bone serves as an example of nature’s architectured material with its characteristic blend of strength and toughness, all at a lightweight design. Given the hierarchical nature of these materials, it is essential to understand the governing mechanisms and organization of their constituents across length scales for bioinspired structural design. Despite recent advances in transmission electron microscopy (TEM) that have allowed us to witness the hierarchical arrangement of bone at micro-down to the nanoscale, we are still missing the details about the structural organization and mechanical properties of the main building blocks of bone─mineralized collagen fibrils (MCFs). Here, we present a method to extract individual MCFs from nature’s model material, mineralized turkey leg tendon, using a dropcasting procedure. By isolating the MCFs onto TEM supporting grids, we visualized the arrangement of organic and mineral phases within individual MCFs at the nanoscale. Using a four-dimensional scanning transmission electron microscopy (4D-STEM) approach, the orientation of individual mineral crystals within the MCFs was examined. Furthermore, we conducted in situ tensile experiments, revealing exceptional tensile strains of at least 8%, demonstrating the intricate relationship between structural organization and the mechanical behavior of MCFs. These insights into the ultrastructure of mineralized tissue building blocks, as well as the proposed sample-extraction method compatible with in situ mechanical testing, provide a strong basis for research into nature-inspired material design.

4D-STEM↗

DOE OSTI2023

Understanding structure-processing relationships in metal additive manufacturing via featurization of microstructural images

Understanding and predicting accurate property-structure-processing relationships for additively manufactured components is important for both forward and inverse design of robust, reliable parts and assemblies. While direct mapping of process parameters to properties is sometimes plausible, it is often rendered difficult due to poor microstructural control. Exploring the direct relationship between processing conditions and microstructural features can thus provide significant physical insights and aid the overall design process. Here, in this study, we develop an automated high-throughput framework to simulate an uncertainty-aware additive manufacturing (AM) process, characterize microstructural images, and extract meaningful features/descriptors. A kinetic Monte Carlo (KMC) based model of the AM process is used to simulate microstructural evolution for a diverse set of experimentally relevant processing conditions. We perform a parametric study to explore the relationship between microstructural features and processing conditions. Our results indicate that a many-to-one mapping can exist between processing conditions and typical descriptors; therefore, multiple descriptors are thus necessary to unambiguously represent microstructural images. Our work provides crucial quantitative and qualitative in-formation that would aid in the selection of features for microstructural images. Featurized microstructures could then be utilized to build data-driven models for predictive control of microstructures and thereby properties of additively manufactured components.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Solid‐state nuclear magnetic resonance of spin‐9/2 nuclei 115 In and 209 Bi in functional inorganic complex oxides

Abstract Indium and bismuth are technologically important elements, in particular as oxides for optoelectronic applications. 115 In and 209 Bi are both I = 9/2 nuclei with high natural abundances and moderately high frequencies but large nuclear electric quadrupole moments. Leveraging the quadrupolar interaction as a measure of local symmetry and polyhedral distortions for these nuclei could provide powerful insights on a range of applied materials. However, the absence of reported nuclear magnetic resonance (NMR) parameters on these nuclei, particularly in oxides, hinders their use by the broader materials community. In this contribution, solid‐state 115 In and 209 Bi NMR of three recently discovered quaternary bismuth or indium oxides are reported, supported by density functional theory calculations, numerical simulations, diffraction and additional multinuclear ( 27 Al, 69,71 Ga, and 121 Sb) solid‐state NMR measurements. The compounds LiIn 2 SbO 6 , BiAlTeO 6 , and BiGaTeO 6 are measured without special equipment at 9.4 T, demonstrating that wideline techniques such as the QCPMG pulse sequence and frequency‐stepped acquisition can enable straightforward extraction of quadrupolar tensor information in I = 9/2 115 In and 209 Bi even in sites with large quadrupolar coupling constants. Relationships are described between the NMR observables and local site symmetry. These are amongst the first reports of the NMR parameters of 115 In, 121 Sb, and 209 Bi in oxides.

Griffith, Kent J.↗

DOE OSTI2020

Chemometric modeling of power conversion efficiency of organic dyes in dye sensitized solar cells for the future renewable energy

The present study reports chemometric modeling of power conversion efficiency (PCE) of dye sensitized solar cells (DSSCs) using the biggest available data set till date which comprises around 1200 dyes covering 7 chemical classes. To extract the best structural features required for higher PCE, we have developed multiple partial least squares (PLS) quantitative structure-property relationship (QSPR) models for the Triphenylamine, Phenothiazine, Indoline, Porphyrin, Coumarin, Carbazole and Diphenylamine chemical classes using descriptors derived from the best subset selection method followed by selection of best five models in each dataset based on the Mean Absolute Error (MAE) values. The models were validated both internally and externally followed by the consensus predictions employing “Intelligent Consensus Predictor” tool to examine whether the quality of predictions can be improved with the “intelligent” selection of multiple PLS models. The quality of predictions for the respective external sets showed that the consensus models (CM) are better than the individual models (IM) in most of the cases. From the insights of the developed models, we concluded that attributes like a packed structure toward higher conductivity of electrons, auxiliary donor fragment of aromatic tertiary amines, number of thiophenes inducing the bathochromic shift and augmenting the absorption, presence of additional electron donors, enhancement of electron-donating abilities, number of non-aromatic conjugated C(sp 2 ) which helps as conjugation extension units to broaden the absorption and highly conjugated $π$-systems exert positive contributions to the PCE. On the contrary, features negatively contributing to PCE are the followings: fragments which lower the tendency of localized $π–π*$ transition, fragments related to larger volume and surface area of dyes along with hydrophobicity resulting in poor adhesion, fragment RC = N causing dye hydrolysis, steric hindrance for π electronic mobility, fragments enhancing polarity, etc. Finally, the identified features from the best QSPR model of the coumarin dataset was employed in designing of ten more efficient coumarin dyes (predicted %PCE ranging from 8.93 to 10.62) than the existing ones.

14 SOLAR ENERGY↗