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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Relationships between pigment composition variation and reflectance for plant species from a coastal savannah in California

Advances in imaging spectroscopy have indicated that remotely sensed reflectance measurements of the plant canopy may be used to identify and qualify some classes of canopy biochemicals; however, the manner in which differences in biochemical compositions translate into differences is not well understood. Most frequently, multiple linear regression routines have been used to correlate narrow band reflectance values with measured biochemical concentrations. Although some success has been achieved with such methods for given data sets, the bands selected by multiple regression are not consistent between data sets, nor is it always clear what physical or biological basis underlies the correlation. To examine the relationship between biochemical concentration and leaf reflectance signal we chose to focus on the visible spectrum where the primary biochemical absorbances are due to photosynthetic pigments. Pigments provide a range of absorbance features, occur over a range of concentrations in natural samples, and are ecophysiologically important. Concentrations of chlorophyll, for example, have been strongly correlated to foliar nitrogen levels within a species and to photosynthetic capacity across many species. In addition pigments effectively absorb most of the photosynthetically active radiation between 400-700 nm, a spectral region for which silicon detectors have good signal/noise characteristics. Our strategy has been to sample a variety of naturally occurring species to measure leaf reflectance and pigment compositions. We hope to extend our understanding of pigment reflectance effects to interpret small overlapping absorbances of other biochemicals in the infrared region. For this reason, selected samples were also tested to determine total nitrogen, crude protein, cellulose, and lignin levels. Leaf reflectance spectra measured with AVIRIS bandwidths and wavelengths were compared between species and within species and for differences between seasons, for changes in the the shape of the spectra. We attempt to statistically correlate these shape changes with differences in pigment compositions. In parallel with our comparisons of pigment composition and leaf reflectance, we have modified the PROSPECT leaf reflectance model to test the contributions of pigments or pigment group concentrations. PROSPECT considers a leaf as a multi-layer dielectric plane with an uneven surface. Jacquemoud adapted the basic analysis of Allen for surface effects, a leaf thickness factor, and the absorption of water and chlorophyll (actually all pigments) and the plant matrix. Our modifications to PROSPECT in the forward direction include breaking out the pigment concentration parameter into separate components for chlorophyll a and b and a number of xanthophylls and carotenes, and introducing a shift and convolution function to model the spread and shift from their in vitro measurements to their in vivo state. Further, we have considered how the matrix elements (i.e., all biochemicals and structural effects not modeled explicity) vary with species.

Ustin, Susan L.↗
NASA NTRS2011

Spatially Resolved, In Situ Carbon Isotope Analysis of Archean Organic Matter

Spatiotemporal variability in the carbon isotope composition of sedimentary organic matter (OM) preserves information about the evolution of the biosphere and of the exogenic carbon cycle as a whole. Primary compositions, and imprints of the post-depositional processes that obscure them, exist at the scale of individual sedimentary grains (mm to micron). Secondary ion mass spectrometry (SIMS) (1) enables analysis at these scales and in petrographic context, (2) permits morphological and compositional characterization of the analyte and associated minerals prior to isotopic analysis, and (3) reveals patterns of variability homogenized by bulk techniques. Here we present new methods for in situ organic carbon isotope analysis with sub-permil precision and spatial resolution to 1 micron using SIMS, as well as new data acquired from a suite of Archean rocks. Three analytical protocols were developed for the CAMECA ims1280 at WiscSIMS to analyze domains of varying size and carbon concentration. Average reproducibility (at 2SD) using a 6 micron spot size with two Faraday cup detectors was 0.4 %, and 0.8 % for analyses using 1 micron and 3 micron spot sizes with a Faraday cup (for C-12) and an electron multiplier (for C-13). Eight coals, two ambers, a shungite, and a graphite were evaluated for micron-scale isotopic heterogeneity, and LCNN anthracite (delta C-13 = -23.56 +/- 0.1 %, 2SD) was chosen as the working standard. Correlation between instrumental bias and H/C was observed and calibrated for each analytical session using organic materials with H/C between 0.1 and 1.5 (atomic), allowing a correction based upon a C-13H/C-13 measurement included in every analysis. Matrix effects of variable C/SiO2 were evaluated by measuring mm to sub-micron graphite domains in quartzite from Bogala mine, Sri Lanka. Apparent instrumental bias and C-12 count rate are correlated in this case, but this may be related to a crystal orientation effect in graphite. Analyses of amorphous Archean OM suggest that instrumental bias is consistent for 12C count rates as low as 10% relative to anthracite. Samples from the ABDP-9 (n=3; Mount McRae Shale, approximately 2.5 Ga), RHDH2a (n=2; Carrawine Dolomite and Jeerinah Fm, approximately 2.6 Ga), WRL1 (n=3; Wittenoom Fm, Marra Mamba Iron Formation, and Jeerinah Fm, approximately 2.6 Ga), and SV1 (n=1; Tumbiana Fm, approximately 2.7 Ga) drill cores, each previously analyzed for bulk organic carbon isotope composition, yielded 100 new, in situ data from Neoarchean sedimentary OM. In these samples, delta C-13 varies between -53.1 and -28.3 % and offsets between in situ and bulk compositions range from -8.3 to 18.8%. In some cases, isotopic composition and mode of occurrence (e.g. morphology and mineral associations) are statistically correlated, enabling the identification of distinct reservoirs of OM. Our results support previous evidence for gradients of oxidation with depth in Neoarchean environments driven by photosynthesis and methane metabolism. The relevance of these findings to questions of bio- and syngenicity as well as the alteration history of previously reported Archean OM will be discussed.

Williford, Kenneth H.↗
DOE OSTI2024

Performance Prediction of High‐Entropy Perovskites La 0.8 Sr 0.2 Mn x Co y Fe z O 3 with Automated High‐Throughput Characterization of Combinatorial Libraries and Machine Learning

Perovskite oxides form a large family of materials with applications across various fields, owing to their structural and chemical flexibility. Efficient exploration of this extensive compositional space is now achievable through automated high-throughput experimentation combined with machine learning. In this study, we investigate the composition–structure–performance relationships of high-entropy La 0.8 Sr 0.2 Mn x Co y Fe z O 3±𝞭 perovskite oxides (0 < x, y, z <1; x+y+z≈1) for application as oxygen electrodes in Solid Oxide Cells. Following the deposition of a continuous compositional map using thin-film combinatorial pulsed laser deposition, compositional, structural, and performance properties are characterized using six different techniques with mapping capabilities. Random forests effectively model electrochemical performance, consistently identifying Fe-rich oxides as optimal compounds with the lowest area-specific resistance values for oxygen electrodes at 700 °C. Additionally, the models identify a statistical correlation between oxygen sublattice distortion—derived from spectral analysis of Raman-active modes—and enhanced performance.

high entropy oxides↗
DOE OSTI2024

Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog

Abstract An atomic‐level understanding of radiation‐induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials such as plastics. Ensembles of quantum simulations of radiation damage in a polyethylene analog are performed using the Density Functional Tight Binding method to help bind its radiolysis and subsequent degradation as a function of radiation dose. Chemical degradation products are categorized with a graph theory approach, and occurrence rates of unsaturated carbon bond formation, crosslinking, cycle formation, chain scission reactions, and out‐gassing products are computed. Statistical correlations between product pairs show significant correlations between chain scission reactions, unsaturated carbon bond formation, and out‐gassing products, though these correlations decrease with increasing atom recoil energy. The results present relatively simple chemical descriptors as possible indications of network rearrangements in the middle range of excitation energies. Ultimately, the work provides a computational framework for determining the coupling between nonequilibrium chemistry in polymers and potential changes to macro‐scale properties that can aid in the interpretation of future radiation damage experiments on plastic materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Data-Driven Insights into the Structural Essence of Plasticity in High-Entropy Alloys

The heterogeneous mechanical response of a crystalline alloy with multiple principal elements was investigated using molecular dynamics simulations. The local configuration of the alloy in its quiescent state was characterized by the variables derived from the gyration tensor and the atomic electronegativity. A multivariate analysis identified the geometric and chemical factors that influenced the atomic packing variations. Further, upon straining, the non-affine displacement exhibited spatial heterogeneity. A statistical correlation was established between the local yield events and the specific features of the local configuration. Our findings, validated by the performance metrics analysis, provided a structural criterion for the instability mechanisms in high-entropy alloys (HEAs) and enhanced the understanding of their plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine Learning-Guided Identification of PET Hydrolases from Natural Diversity

The enzymatic depolymerization of poly(ethylene terephthalate) (PET) is emerging as a leading chemical recycling technology for waste polyester. As part of this endeavor, new candidate enzymes identified from natural diversity can serve as useful starting points for enzyme evolution and engineering. In this study, we improved upon HMM searches by applying an iterative machine learning strategy to identify 400 putative PET-degrading enzymes (PET hydrolases) from naturally occurring homologs. Using high-throughput (HTP) experimental techniques, we successfully expressed and purified >200 enzyme candidates and assayed them for PET hydrolysis activity as a function of pH, temperature, and substrate crystallinity. From this library, we discovered 91 previously unknown PET hydrolases, 35 of which retain activity at pH 4.5 on crystalline material, which are conditions relevant to developing more efficient commercial processes. Notably, four enzymes showed equal to or higher activity than LCC-ICCG, a benchmark PET hydrolase, at this challenging condition in our screening assay, and 11 of which have pH optima <7. Using these data, we identified regions of PETases statistically correlated to activity at lower pH. We additionally investigated the effect of condition-specific activity data on trained machine learning predictors and found a precision (putative hit rate) improvement of up to 30% compared to a Hidden Markov Model alone. Our findings show that by pointing enzyme discovery toward conditions of interest with multiple rounds of experimental and machine learning, we can discover large sets of active enzymes and explore factors associated with activity at those conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Causal relationships of vegetation productivity with root zone water availability and atmospheric dryness at the catchment scale

Abstract. This study explores the causal relationships between catchment water availability, vapor pressure deficit, and gross primary productivity (GPP) across 341 catchments in the contiguous US. Seasonal climatic, hydrological, and vegetation characteristics were represented using the Horton index, ecological aridity index, evaporative fraction index, and carbon uptake efficiency. Statistical methods, including circularity statistics, correlation analysis, and causality tests, were employed to determine the complex interactions between catchment wetness, atmospheric dryness, and vegetation carbon uptake. The results revealed a maximum lag of 2 months in the intra-annual variability of catchment water supply–productivity and atmospheric water demand–productivity relationships, with hysteresis patterns varying with the catchment's hydrological characteristics. In catchments not permanently under water-limited or energy-limited conditions, vegetation experiences hydrological stress during the peak growing period, coinciding with the highest gross primary productivity and carbon uptake efficiency being out of phase with the Horton index and in phase with the evaporative fraction index. Causality analysis highlights strong temporal continuity in GPP seasonal characteristics, with a cause–effect relationship between catchment water supply, atmospheric demand, and vegetation productivity spanning a maximum of 2 months. These findings underscore the need for a comprehensive functional framework that integrates catchment water supply, atmospheric demand, and vegetation productivity to enhance our understanding and predictive capabilities with regard to ecosystem responses to climate change.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1971

Propagators in strong plasma turbulence.

Straightforward relationships between Weinstock's (1969) propagator, U sub A, the Vlasov propagator, U, and the ensemble average Vlasov propagator, U (in carets) are derived. It is shown that U and U (in carets) are related to the characteristic trajectories of the Vlasov equation, and that U (in carets) can be related to various statistical correlations of the turbulent fields.

Birmingham, T. J.↗
NASA NTRS1970

Dynamic EKG Study

The use of the dynamic EKG study as a part of periodic health examination is considered to be a valuable complement to other forms of stress testing with its ability to detect abnormal heart responses to stress stimuli. It is believed that statistical correlations of dynamic EKG findings with physical examination results contribute greatly to the understanding of cardiac abnormalities.

Fleck, R. L.↗
NASA NTRS1973

Retrieval of dispersive and convective transport phenomena in fluids using stationary and nonstationary time domain analysis

Simultaneously occuring dispersive and convective components of fluid kinematics are obtained by a time domain analysis of optically retrieved temporal histories of the transport phenomena. Utilizing triangulation of collimated optical fields of view from two radiometers to obtain the temporal histories of the intensity fluctuations associated with the transport phenomena has enabled investigators to retrieve the local convective transport by employing correlation statistics. The location of the peak in the covariance curve determines the transit time from which the convection velocity is calculated; whereas, the change in shape of the peak in the covariance curve determines the change in average frequency of the wave packet from which the dispersion velocity is calculated. Thus, two-component analysis requires the maximum possible enhancement of the delineation for the transport. The convection velocity is the result of a fixed reference frame calculation whereas, the dispersion velocity is the result of a moving reference frame calcuation.

Stephens, J. B.↗
NASA NTRS1975

Elemental composition of suspended particulates as functions of space and time in Cleveland, Ohio

An approach to the analysis of a very large elemental concentration data set. The particular data considered was generated by instrumental neutron activation and emission spectroscopy analyses of over 750 24-hour ambient air particulate samples collected at 16 sites in Cleveland, Ohio, during the 15 months from August 1971 thru October 1972. Examples are presented that show the use of multiple approaches to interpreting the data, including pairwise correlation statistics, selective data plotting and cluster analysis.

Neustadter, H. E.↗