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NASA NTRS2001

Input Decimated Ensembles

Using an ensemble of classifiers instead of a single classifier has been shown to improve generalization performance in many pattern recognition problems. However, the extent of such improvement depends greatly on the amount of correlation among the errors of the base classifiers. Therefore, reducing those correlations while keeping the classifiers' performance levels high is an important area of research. In this article, we explore input decimation (ID), a method which selects feature subsets for their ability to discriminate among the classes and uses them to decouple the base classifiers. We provide a summary of the theoretical benefits of correlation reduction, along with results of our method on two underwater sonar data sets, three benchmarks from the Probenl/UCI repositories, and two synthetic data sets. The results indicate that input decimated ensembles (IDEs) outperform ensembles whose base classifiers use all the input features; randomly selected subsets of features; and features created using principal components analysis, on a wide range of domains.

Tumer, Kagan↗

DOE OSTI2015

A SPECTROSCOPIC AND PHOTOMETRIC EXPLORATION OF THE C/M RATIO IN THE DISK OF M31

We explore the ratio (C/M) of carbon-rich to oxygen-rich thermally pulsing asymptotic giant branch (TP-AGB) stars in the disk of M31 using a combination of moderate-resolution optical spectroscopy from the Spectroscopic Landscape of Andromeda’s Stellar Halo survey and six-filter Hubble Space Telescope photometry from the Panchromatic Hubble Andromeda Treasury survey. Carbon stars were identified spectroscopically. Oxygen-rich M-stars were identified using three different photometric definitions designed to mimic, and thus evaluate, selection techniques common in the literature. We calculate the C/M ratio as a function of galactocentric radius, present-day gas-phase oxygen abundance, stellar metallicity, age (via proxy defined as the ratio of TP-AGB stars to red giant branch, stars), and mean star formation rate over the last 400 Myr. We find statistically significant correlations between log(C/M) and all parameters. These trends are consistent across different M-star selection methods, though the fiducial values change. Of particular note is our observed relationship between log(C/M) and stellar metallicity, which is fully consistent with the trend seen across Local Group satellite galaxies. The fact that this trend persists in stellar populations with very different star formation histories indicates that the C/M ratio is governed by stellar properties alone.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Co‐Doping Approach for Enhanced Electron Extraction to TiO 2 for Stable Inorganic Perovskite Solar Cells

Inorganic perovskite CsPbI 3 solar cells hold great potential for improving the operational stability of perovskite photovoltaics. However, electron extraction is limited by the low conductivity of TiO 2 , representing a bottleneck for achieving stable performance. In this study, a co‐doping strategy for TiO 2 using Nb(V) and Sn(IV), which reduces the material's work function by 80 meV compared to Nb(V) mono‐doped TiO 2 , is introduced. To gain fundamental understanding of the processes at the interfaces between the perovskite and charge‐selective layer, transient surface photovoltage measurements are applied, revealing the beneficial effect of the energetic and structural modification on electron extraction across the CsPbI 3 /TiO 2 interface. Using 2D drift‐diffusion simulations, it is found that co‐doping reduces the interface hole recombination velocity by two orders of magnitude, increasing the concentration of extracted electrons by 20%. When integrated into n–i–p solar cells, co‐doped TiO 2 enhances the projected T S80 lifetimes under continuous AM1.5G illumination by a factor of 25 compared to mono‐doped TiO 2 . This study provides fundamental insights into interfacial charge extraction and its correlation with operational stability of perovskite solar cells, offering potential applications for other charge‐selective contacts.

14 SOLAR ENERGY↗

DOE OSTI2016

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented in this paper. The final 12-parameter functional form is selected from approximately 10 × 10 9 candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, ωB97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, ωB97M-V is benchmarked against 11 leading density functionals including M06-2X, ωB97X-D, M08-HX, M11, ωM05-D, ωB97X-V, and MN15. Encouragingly, the overall performance of ωB97M-V on nearly 5000 data points clearly surpasses that of all of the tested density functionals. Finally, in order to facilitate the use of ωB97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

SU-E-J-132: Automated Segmentation with Post-Registration Atlas Selection Based On Mutual Information

Purpose: The delineation of targets and organs-at-risk is a critical step during image-guided radiation therapy, for which manual contouring is the gold standard. However, it is often time-consuming and may suffer from intra- and inter-rater variability. The purpose of this work is to investigate the automated segmentation. Methods: The automatic segmentation here is based on mutual information (MI), with the atlas from Public Domain Database for Computational Anatomy (PDDCA) with manually drawn contours.Using dice coefficient (DC) as the quantitative measure of segmentation accuracy, we perform leave-one-out cross-validations for all PDDCA images sequentially, during which other images are registered to each chosen image and DC is computed between registered contour and ground truth. Meanwhile, six strategies, including MI, are selected to measure the image similarity, with MI to be the best. Then given a target image to be segmented and an atlas, automatic segmentation consists of: (a) the affine registration step for image positioning; (b) the active demons registration method to register the atlas to the target image; (c) the computation of MI values between the deformed atlas and the target image; (d) the weighted image fusion of three deformed atlas images with highest MI values to form the segmented contour. Results: MI was found to be the best among six studied strategies in the sense that it had the highest positive correlation between similarity measure (e.g., MI values) and DC. For automated segmentation, the weighted image fusion of three deformed atlas images with highest MI values provided the highest DC among four proposed strategies. Conclusion: MI has the highest correlation with DC, and therefore is an appropriate choice for post-registration atlas selection in atlas-based segmentation. Xuhua Ren and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000) and the Shanghai Pujiang Talent Program (#14PJ1404500)

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Joint constraints on galaxy bias and σ{sub 8} through the N-pdf of the galaxy number density

We present a full description of the N-probability density function of the galaxy number density fluctuations. This N-pdf is given in terms, on the one hand, of the cold dark matter correlations and, on the other hand, of the galaxy bias parameter. The method relies on the assumption commonly adopted that the dark matter density fluctuations follow a local non-linear transformation of the initial energy density perturbations. The N-pdf of the galaxy number density fluctuations allows for an optimal estimation of the bias parameter (e.g., via maximum-likelihood estimation, or Bayesian inference if there exists any a priori information on the bias parameter), and of those parameters defining the dark matter correlations, in particular its amplitude (σ{sub 8}). It also provides the proper framework to perform model selection between two competitive hypotheses. The parameters estimation capabilities of the N-pdf are proved by SDSS-like simulations (both, ideal log-normal simulations and mocks obtained from Las Damas simulations), showing that our estimator is unbiased. We apply our formalism to the 7th release of the SDSS main sample (for a volume-limited subset with absolute magnitudes M{sub r} ≤ −20). We obtain b-circumflex = 1.193 ± 0.074 and σ-bar{sub 8} = 0.862 ± 0.080, for galaxy number density fluctuations in cells of the size of 30h{sup −1}Mpc. Different model selection criteria show that galaxy biasing is clearly favoured.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

TOMOGRAPHY OF THE FERMI -LAT γ -RAY DIFFUSE EXTRAGALACTIC SIGNAL VIA CROSS CORRELATIONS WITH GALAXY CATALOGS

Building on our previous cross-correlation analysis (Xia et al. 2011) between the isotropic γ-ray background (IGRB) and different tracers of the large-scale structure of the universe, we update our results using 60 months of data from the Large Area Telescope (LAT) on board the Fermi Gamma-ray Space Telescope (Fermi). For this study, we perform a cross-correlation analysis both in configuration and spherical harmonics space between the IGRB and objects that may trace the astrophysical sources of the IGRB: QSOs in the Sloan Digital Sky Survey (SDSS) DR6, the SDSS DR8 Main Galaxy Sample, luminous red galaxies (LRGs) in the SDSS catalog, infrared-selected galaxies in the Two Micron All Sky Survey (2MASS), and radio galaxies in the NRAO VLA Sky Survey (NVSS). The benefit of correlating the Fermi-LAT signal with catalogs of objects at various redshifts is to provide tomographic information on the IGRB, which is crucial in separating the various contributions and clarifying its origin. The main result is that, unlike in our previous analysis, we now observe a significant (>3.5σ) cross-correlation signal on angular scales smaller than 1° in the NVSS, 2MASS, and QSO cases and, at lower statistical significance (~3.0σ), with SDSS galaxies. The signal is stronger in two energy bands, E > 0.5 GeV and E > 1 GeV, but it is also seen at E > 10 GeV. No cross-correlation signal is detected between Fermi data and the LRGs. These results are robust against the choice of the statistical estimator, estimate of errors, map cleaning procedure, and instrumental effects. Finally, we test the hypothesis that the IGRB observed by Fermi-LAT originates from the summed contributions of three types of unresolved extragalactic sources: BL Lacertae objects (BL Lacs), flat spectrum radio quasars (FSRQs), and star-forming galaxies (SFGs). Finally, we find that a model in which the IGRB is mainly produced by SFGs ($72_{-37}^{+23}$% with 2σ errors), with BL Lacs and FSRQs giving a minor contribution, provides a good fit to the data. We also consider a possible contribution from misaligned active galactic nuclei, and we find that, depending on the details of the model and its uncertainty, they can also provide a substantial contribution, partly degenerate with the SFG one.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Differential Functional Constraints Cause Strain-Level Endemism in Polynucleobacter Populations

The adaptation of bacterial lineages to local environmental conditions creates the potential for broader genotypic diversity within a species, which can enable a species to dominate across ecological gradients because of niche flexibility. The genus Polynucleobacter maintains both free-living and symbiotic ecotypes and maintains an apparently ubiquitous distribution in freshwater ecosystems. Subspecies-level resolution supplemented with metagenome-derived genotype analysis revealed that differential functional constraints, not geographic distance, produce and maintain strain-level genetic conservation in Polynucleobacter populations across three geographically proximal riverine environments. Genes associated with cofactor biosynthesis and one-carbon metabolism showed habitat specificity, and protein-coding genes of unknown function and membrane transport proteins were under positive selection across each habitat. Characterized by different median ratios of nonsynonymous to synonymous evolutionary changes (dN/dS ratios) and a limited but statistically significant negative correlation between the dN/dS ratio and codon usage bias between habitats, the free-living and core genotypes were observed to be evolving under strong purifying selection pressure. Highlighting the potential role of genetic adaptation to the local environment, the two-component system protein-coding genes were highly stable (dN/dS ratio, < 0.03). These results suggest that despite the impact of the habitat on genetic diversity, and hence niche partition, strong environmental selection pressure maintains a conserved core genome for Polynucleobacter populations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Open Circuit Potential of a Au Catalyst during Selective Oxidation of Glycerol

It has been of great interest to understand relationships between the potential of a metal catalyst and its thermochemical catalytic activity, especially in an aqueous phase environment. In the literature, there are correlations of open circuit potential with reaction rates or surface concentrations of reaction intermediates. In this study, we measured the open circuit potential (OCP) of a Au gauze during selective oxidation of glycerol to glyceric acid and hydrogen peroxide in a basic solution, as a function of hydroxide and alcoholate concentrations. It is found that applying a potential to the Au catalyst has no influence on the reaction rate. Although a rough correlation appears to exist between OCP and reaction rate, the data are better fit to an equation which assumes that the potential of the metal (i.e. the OCP) is in equilibrium with the electrochemical potential of the solution, which is defined by the thermodynamic activities of the oxidizing and reducing species. The equation: OCP = constant + Σ ox [(RT/FZ ox )ln[Ox]] - Σ red [(RT/FZ red )ln[Red]] implicitly assumes that the Au metal functions as a probing electrode. It is further found that this equation also applies to the Au-catalyzed H 2 O 2 oxidation/decomposition reaction in a basic medium, and possibly to formic acid dehydrogenation. Here, we postulate that the apparent correlation between OCP and reaction rate is due to the fact that the reaction rate is proportional to the concentrations of the reaction products and/or reactants that define the electrochemical potential of the solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Atomically Precise Metal Nanoclusters for Catalytic Application

The central goal of this project is to explore the catalytic application of atomically precise gold nanoclusters. By solving the total structures of ligand-protected nanoclusters, we aim to correlate the catalytic properties of metal nanoclusters with their atomic/electronic structures. Such correlation unravel some fundamental aspects of nanocatalysis, such as the nature of particle size effect, origin of catalytic selectivity, particle-support interactions, the identification of catalytically active centers, etc. The well-defined nanocluster catalysts mediate the knowledge gap between single crystal model catalysts and real-world conventional nanocatalysts. These nanoclusters also hold great promise in catalyzing certain types of reactions with extraordinarily high selectivity. These aims are in line with the overall goals of the catalytic science and technology of DOE and advance the BES mission “to support fundamental research to understand, predict, and ultimately control matter and energy at the level of electrons, atoms, and molecules”. Our group has successfully prepared different sized, robust gold nanoclusters protected by thiolates, such as Au 25 (SR) 18 , Au 28 (SR) 20 , Au 38 (SR) 24 , Au 99 (SR) 42 , Au 144 (SR) 60 , etc. Some of these nanoclusters have been crystallographically characterized through X-ray crystallography. These ultrasmall nanoclusters (< 2 nm diameter) exhibit discrete electronic structures due to quantum size effect, as opposed to quasicontinuous band structure of conventional metal nanoparticles or bulk metals. The available atomic structures (metal core plus surface ligands) of nanoclusters serve as the basis for structure-property correlations. We have investigated the unique catalytic properties of nanoclusters (i.e. not observed in conventional nanogold catalysts) and revealed the structure-selectivity relationships. Highlights of our works include: i) Effects of ligand, cluster charge state, and size on the catalytic reactivity in CO oxidation, semihydrogenation of alkynes; ii) Size-controlled synthesis of Au-n clusters and structural elucidation; iii) Catalytic mechanisms and correlation with structures of cluster catalyst; iv) Catalytic properties of Au nanorods in chemoselective hydrogenation of nitrobenzaldehyde and visible light driven photocatalytic reactions.

02 PETROLEUM↗

DOE OSTI2017

Developing a Descriptor-Based Approach for CO and NO Adsorption Strength to Transition Metal Sites in Zeolites

The discovery of new materials tailored for a given application typically requires the screening of a large number of compounds, and this process can be significantly accelerated by computational analysis. In such an approach the performance of a compound is correlated to a materials property, a so-called descriptor. Here we develop a descriptor-based approach for the adsorption of CO and NO to Cu, Ni, Co, and Fe sites in zeolites. Here we start out by discussing a possible design strategy for zeolite catalysts, define the studied test set of sites in the zeolites SSZ-13 and mordenite, and define a set of appropriate descriptors. In a subsequent step we use these descriptors in single-parameter, two-parameter, and multiparameter regression analysis and finally use a machine-learning genetic algorithm to reduce the number of variables. We find that one or two descriptors are not sufficient to accurately capture the interactions between molecules and metal centers in zeolites, and indeed a multiparameter approach is necessary. Even though many of the descriptors are directly correlated, we identify the position of the s orbital and the number of valence electrons of the active site as well as the HOMO–LUMO gap of the adsorbate as most important descriptors. Furthermore, the reconstruction of the active sites upon adsorption plays a crucial role, and when it is explicitly included in the analysis, correlations improve significantly. In the future we expect that the fundamental methodology developed here will be adapted and transferred to selected problems in adsorption and catalysis and will assist the rational design of materials for the given application.

36 MATERIALS SCIENCE↗

NASA NTRS2001

Neural correlates for angular head velocity in the rat dorsal tegmental nucleus

Many neurons in the rat lateral mammillary nuclei (LMN) fire selectively in relation to the animal's head direction (HD) in the horizontal plane independent of the rat's location or behavior. One hypothesis of how this representation is generated and updated is via subcortical projections from the dorsal tegmental nucleus (DTN). Here we report the type of activity in DTN neurons. The majority of cells (75%) fired as a function of the rat's angular head velocity (AHV). Cells exhibited one of two types of firing patterns: (1) symmetric, in which the firing rate was positively correlated with AHV during head turns in both directions, and (2) asymmetric, in which the firing rate was positively correlated with head turns in one direction and correlated either negatively or not at all in the opposite direction. In addition to modulation by AHV, some of the AHV cells (40.1%) were weakly modulated by the rat's linear velocity, and a smaller number were modulated by HD (11%) or head pitch (15.9%). Autocorrelation analyses indicated that with the head stationary, AHV cells displayed irregular discharge patterns. Because afferents from the DTN are the major source of information projecting to the LMN, these results suggest that AHV information from the DTN plays a significant role in generating the HD signal in LMN. A model is proposed showing how DTN AHV cells can generate and update the LMN HD cell signal.

Non-NASA Center↗

NASA NTRS1974

Effects of mutation and some environmental factors on the physiology and pathogenicity of selected bacteria

Studies with mutants of Staphylococcus aureus lacking some virulence factors suggest that the presence of deoxyribonuclease correlates with mouse pathogenicity of S. aureus, while the ability to ferment mannitol or the possession of coagulases are not required for virulence. Autotrophy investigations on mycobacteria demonstrate a complete correlation between the ability to grow with hydrogen and the species of scotochromogenic mycobacterium tested. All tested strains of M. gordonae, a saprophyte, could grow autotrophically while none of the tested strains of M. scrofulaceum, a clinically important species, possessed this ability. A series of heat tolerant mutants of Pseudomonas fluorescences were obtained which can grow at temperatures up to 54 C, in contrast to a maximum growth temperature of 37 C for the wild type.

Decicco, B. T.↗

NASA NTRS1990

Selection of Landsat TM band and band-ratio combinations to maximize lithologic information in color composite displays

Correlation analyses of Landsat TM data for arid areas and laboratory spectral data for various combinations of minerals indicate that band combination 1-4-7 maximally differentiates lithologic materials in most scenes, but that band combination 1-5-7 is preferable for scenes in which hydroxyl-rich minerals are prominent or of specific interest. Among band ratio combinations, 3/1 - 5/4 - 5/7 ranks high for optimal information display.

Crippen, Robert E.↗

DOE OSTI2022

Ligand-coordination effects on the selective hydrogenation of acetylene in single-site Pd-ligand supported catalysts

The selective hydrogenation of acetylene to ethylene is a critical step in the synthesis of polyethylenes. Achieving high conversion to ethylene without over-hydrogenation to ethane is a challenge that requires control of the transition metal site, which we achieve through a ligand-coordinated supported catalyst (LCSC) strategy. Using Pd catalysts coordinated to 1,10-phenanthroline-5,6-dione (PDO) ligands on CeO2 supports, we have discovered that the reaction selectivity depends strongly on the ligand:metal ratio with higher selectivity when more ligand is present in the catalyst. Catalyst structure was examined by extended X-ray absorption fine structure spectroscopy, transmission electron microscopy, and CO adsorption, which indicate single-atom character of the Pd. The ligand:metal ratio is determined by Xray photoelectron spectroscopy measurements and correlated with hydrogenation reactions under steady-state flow conditions to examine trends in hydrogenation activity and selectivity. Those trends can be better understood by density functional theory calculations that indicate hydrogen binding on the ligand to guide reaction selectivity toward the desired ethylene hydrogenation product. Here these results demonstrate the importance of considering the dynamic character of LCSCs and inform the design of future single-site heterogeneous catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

Mechanics of Composite Materials: Past, Present and Future

Composite mechanics disciplines are presented and described at their various levels of sophistication and attendant scales of application. Correlation with experimental data is used as the prime discriminator between alternative methods and level of sophistication. Major emphasis is placed on: (1) where composite mechanics has been; (2) what it has accomplished; (3) where it is headed, based on present research activities; and (4) at the risk of being presumptuous, where it should be headed. The discussion is developed using selected, but typical examples of each composite mechanics discipline identifying degree of success, with respect to correlation with experimental data, and problems remaining. The discussion is centered about fiber/resin composites drawn mainly from the author's research activities/experience spanning two decades at Lewis.

Chamis, Christos C.↗

NASA NTRS1989

Mechanics of composite materials - Past, present and future

Chamis, Christos C.↗

DOE OSTI2026

Fluorinated ionic liquids as gas chromatographic stationary phases for the separation of volatile per- and polyfluoroalkyl substances

Background Here, the production of fluorinated organic compounds in the manufacturing, semiconductor, and pharmaceutical industries has increased exponentially over the past decade. This rapid growth has created an urgent need for efficient chromatographic platforms capable of selectively separating these compounds from complex mixtures, not only to support industrial quality control and waste management practices, but also to enable reliable environmental monitoring of volatile fluorinated contaminants. Conventional GC stationary phases lack the fluorophilic interactions needed for highly fluorinated analytes. Consequently, there is a clear demand for specialized stationary phases designed to improve chromatographic retention and selectivity for these compounds. Results Three stationary phases composed of fluorinated ionic liquids (ILs) with varied extent of fluorination were prepared to study fluorophilic interactions with fluorinated/non-fluorinated probe molecules by gas chromatography (GC). IL stationary phases featuring linear and branched perfluoroalkyl moieties, as well as a branched alkyl moiety, were systematically investigated. Chromatographic performance was examined using fluorinated compounds and their hydrocarbon analogs, including CF 3 -substituted aromatics, aliphatic alcohols, fluorotelomer alcohols (FTOHs), and perfluoroalkenes. Measurements on 5 m and 20 m columns revealed that the IL possessing branched alkyl provided stronger dispersive and hydrogen bonding interactions toward non-fluorinated aromatic and long-chain alcohols, whereas the fluorinated ILs enhanced retention of highly fluorinated FTOHs and perfluorodecene. Comprehensive two-dimensional GC (GC × GC), using a nonpolar primary column coupled with secondary columns featuring cross-bonded poly(trifluoropropylmethyl siloxane) (Rtx-200 ms), the branched fluorinated IL, or the branched non-fluorinated IL, highlighted complementary selectivity with the branched fluorinated IL providing the strongest interactions with fluorinated analytes. Significance These results demonstrate that fluorinated IL stationary phases are promising alternatives to conventional polysiloxane stationary phases for improving the separation of per- and polyfluoroalkyl substances and related fluorinated compounds. By correlating IL structure with fluorophilic interactions, this work establishes design principles for GC stationary phases that enable enhanced selectivity for highly fluorinated analytes while maintaining complementary interactions with non-fluorinated compounds.

Comprehensive two-dimensional GC↗