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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Mapping the Transmission Functions of Single-Molecule Junctions

Charge transport characteristics of single-molecule junctions are often governed by a transmission function that dictates the probability of electrons or holes tunneling across the junction. Here, we present a new and simple technique for measuring the transmission function of molecular junctions in the coherent tunneling limit, over an energy range of 2 eV around the Fermi energy. We create molecular junctions in an ionic environment with electrodes having different areas exposed, which results in the formation of electric double layers of dissimilar density on the two electrodes. This allows us to electrostatically shift the molecular resonance relative to the junction Fermi levels in a manner that depends on the sign of the applied bias, enabling us to map out the junction’s transmission function and determine the dominant orbital for charge transport in the molecular junction. We demonstrate this technique using two groups of molecules: one group having molecular resonance energies relatively far from EF and one group having molecular resonance energies within the accessible bias window. Our results compare well with previous electrochemical gating data and with transmission functions computed ab initio. Furthermore, with the second group of molecules, we are able to examine the behavior of a molecular junction as a resonance shifts into the bias window. This work provides a new, experimentally simple route for exploring the fundamentals of charge transport at the nanoscale.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

On the Radius of Starlikeness for Harmonic Mappings

In this paper, we obtain a criterion of starlikeness for the image of the disk with center at the origin and radius r ∈ (0, 1) under a univalent harmonic mapping by a function that maps the unit disk onto a convex domain. This criterion is similar to the criterion of image convexity, and it is expressed in terms of starlikeness in one direction. As a corollary, we obtain a new estimate for the radius of starlikeness of the class of univalent harmonic mappings that take the unit disk onto a convex domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Mapping Arctic plant functional type distributions in the Barrow Environmental Observatory using WorldView-2 and LiDAR datasets

Multi-scale modeling of Arctic tundra vegetation requires characterization of the heterogeneous tundra landscape, which includes representation of distinct plant functional types (PFTs). We combined high-resolution multi-spectral remote sensing imagery from the WorldView-2 satellite with light detecting and ranging (LiDAR)-derived digital elevation models (DEM) to characterize the tundra landscape in and around the Barrow Environmental Observatory (BEO), a 3021-hectare research reserve located at the northern edge of the Alaskan Arctic Coastal Plain. Vegetation surveys were conducted during the growing season (June August) of 2012 from 48 1 m 1 m plots in the study region for estimating the percent cover of PFTs (i.e., sedges, grasses, forbs, shrubs, lichens and mosses). Statistical relationships were developed between spectral and topographic remote sensing characteristics and PFT fractions at the vegetation plots from field surveys. These derived relationships were employed to statistically upscale PFT fractions for our study region of 586 hectares at 0.25-m resolution around the sampling areas within the BEO, which was bounded by the LiDAR footprint. We employed an unsupervised clustering for stratification of this polygonal tundra landscape and used the clusters for segregating the field data for our upscaling algorithm over our study region, which was an inverse distance weighted (IDW) interpolation. We describe two versions of PFT distribution maps upscaled by IDW from WorldView-2 imagery and LiDAR: (1) a version computed from a single image in the middle of the growing season; and (2) a version computed from multiple images through the growing season. This approach allowed us to quantify the value of phenology for improving PFT distribution estimates. We also evaluated the representativeness of the field surveys by measuring the Euclidean distance between every pixel. This guided the ground-truthing campaign in late July of 2014 for addressing uncertainty based on representativeness analysis by selecting 24 1 m 1 m plots that were well and poorly represented. Ground-truthing indicated that including phenology had a better accuracy (R 2 =0.75, RMSE=9.94) than the single image upscaling (R 2 =0.63 , RMSE=12.05) predicted from IDW. We also updated our upscaling approach to include the 24 ground-truthing plots, and a second ground-truthing campaign in late August of 2014 indicated a better accuracy for the phenology model (R 2 =0.61 , RMSE=13.78 ) than only using the original 48 plots for the phenology model (R 2 =0.23 , RMSE=17.49). After all, we believe that the cluster-based IDW upscaling approach and the representativeness analysis offer new insights for upscaling high-resolution data in fragmented landscapes. This analysis and approach provides PFT maps needed to inform land surface models in Arctic ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Identification, Replication, and Functional Fine-Mapping of Expression Quantitative Trait Loci in Primary Human Liver Tissue

The discovery of expression quantitative trait loci (‘‘eQTLs’’) can help to unravel genetic contributions to complex traits. We identified genetic determinants of human liver gene expression variation using two independent collections of primary tissue profiled with Agilent (n = 206) and Illumina (n = 60) expression arrays and Illumina SNP genotyping (550K), and we also incorporated data from a published study (n = 266). We found that ,30% of SNP-expression correlations in one study failed to replicate in either of the others, even at thresholds yielding high reproducibility in simulations, and we quantified numerous factors affecting reproducibility. Our data suggest that drug exposure, clinical descriptors, and unknown factors associated with tissue ascertainment and analysis have substantial effects on gene expression and that controlling for hidden confounding variables significantly increases replication rate. Furthermore, we found that reproducible eQTL SNPs were heavily enriched near gene starts and ends, and subsequently resequenced the promoters and 39UTRs for 14 genes and tested the identified haplotypes using luciferase assays. For three genes, significant haplotype-specific in vitro functional differences correlated directly with expression levels, suggesting that many bona fide eQTLs result from functional variants that can be mechanistically isolated in a high-throughput fashion. Finally, given our study design, we were able to discover and validate hundreds of liver eQTLs. Many of these relate directly to complex traits for which liverspecific analyses are likely to be relevant, and we identified dozens of potential connections with disease-associated loci. These included previously characterized eQTL contributors to diabetes, drug response, and lipid levels, and they suggest novel candidates such as a role for NOD2 expression in leprosy risk and C2orf43 in prostate cancer. In general, the work presented here will be valuable for future efforts to precisely identify and functionally characterize genetic contributions to a variety of complex traits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

CLUSTERING OF SLOAN DIGITAL SKY SURVEY III PHOTOMETRIC LUMINOUS GALAXIES: THE MEASUREMENT, SYSTEMATICS, AND COSMOLOGICAL IMPLICATIONS

The Sloan Digital Sky Survey (SDSS) surveyed 14,555 deg{sup 2}, and delivered over a trillion pixels of imaging data. We present a study of galaxy clustering using 900,000 luminous galaxies with photometric redshifts, spanning between z = 0.45 and z = 0.65, constructed from the SDSS using methods described in Ross et al. This data set spans 11,000 deg{sup 2} and probes a volume of 3 h {sup -3} Gpc{sup 3}, making it the largest volume ever used for galaxy clustering measurements. We describe in detail the construction of the survey window function and various systematics affecting our measurement. With such a large volume, high-precision cosmological constraints can be obtained given careful control and understanding of the observational systematics. We present a novel treatment of the observational systematics and its applications to the clustering signals from the data set. In this paper, we measure the angular clustering using an optimal quadratic estimator at four redshift slices with an accuracy of {approx}15%, with a bin size of {delta}{sub l} = 10 on scales of the baryon acoustic oscillations (BAOs; at l {approx} 40-400). We also apply corrections to the power spectra due to systematics and derive cosmological constraints using the full shape of the power spectra. For a flat {Lambda}CDM model, when combined with cosmic microwave background Wilkinson Microwave Anisotropy Probe 7 (WMAP7) and H{sub 0} constraints from using 600 Cepheids observed by Wide Field Camera 3 (WFC3; HST), we find {Omega}{sub {Lambda}} = 0.73 {+-} 0.019 and H{sub 0} to be 70.5 {+-} 1.6 s{sup -1} Mpc{sup -1} km. For an open {Lambda}CDM model, when combined with WMAP7 + HST, we find {Omega}{sub K} = 0.0035 {+-} 0.0054, improved over WMAP7+HST alone by 40%. For a wCDM model, when combined with WMAP7+HST+SN, we find w = -1.071 {+-} 0.078, and H{sub 0} to be 71.3 {+-} 1.7 s{sup -1} Mpc{sup -1} km, which is competitive with the latest large-scale structure constraints from large spectroscopic surveys such as the SDSS Data Release 7 (DR7) and WiggleZ. We also find that systematic-corrected power spectra give consistent constraints on cosmological models when compared with pre-systematic correction power spectra in the angular scales of interest. The SDSS-III Data Release 8 (SDSS-III DR8) Angular Clustering Data allow a wide range of investigations into the cosmological model, cosmic expansion (via BAO), Gaussianity of initial conditions, and neutrino masses. Here, we refer to our companion papers for further investigations using the clustering data. Our calculation of the survey selection function, systematics maps, and likelihood function for the COSMOMC package will be released at http://portal.nersc.gov/project/boss/galaxy/photoz/.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Experience of Migrating a Parallel Graph Coloring Program from CUDA to SYCL

We describe the experience of converting a CUDA implementation of a parallel graph coloring algorithm to SYCL. The goals are for our work to be useful to application and compiler developers by providing a detailed description of migration paths between CUDA and SYCL. We will describe how CUDA functions are mapped to SYCL functions. Evaluating the CUDA and SYCL implementations of the algorithm shows that the performance of SYCL and CUDA kernels are comparable over the test graph set on NVIDIA P100 and V100 GPUs. The SYCL program also allows for performance evaluation with the OpenCL and Level Zero interfaces and power profiling on an Intel GPU computing platform.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Scaling Functional Traits From Leaves to Canopies

In this chapter, we begin by exploring the relationship between plant functional traits and functional diversity and how this relates to the characterization and monitoring of global plant biodiversity. We then discuss the connection between leaf functional traits and their resulting optical properties (i.e. reflectance, transmittance, andabsorption) and how this related to remote sensing (RS) of functional diversity. Building on this, we briefly discuss the history of RS of functional traits using spectroscopy and imaging spectroscopy data. We include a discussion of the key considerations with the use of imaging spectroscopy data for scaling and mapping plant functional traits across diverse landscapes. From here we provide a review of the general methods for scaling and mapping functional traits, including empirical and radiative transfer model (RTM) approaches. We complete the chapter with a discussion of other key considerations, such as field sampling protocols, as well as current caveats and future opportunities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

High-throughput characterization, correlation, and mapping of leaf photosynthetic and functional traits in the soybean ( Glycine max ) nested association mapping population

We report photosynthesis is a key target to improve crop production in many species including soybean [Glycine max (L.) Merr.]. A challenge is that phenotyping photosynthetic traits by traditional approaches is slow and destructive. There is proof-of-concept for leaf hyperspectral reflectance as a rapid method to model photosynthetic traits. However, the crucial step of demonstrating that hyperspectral approaches can be used to advance understanding of the genetic architecture of photosynthetic traits is untested. To address this challenge, we used full-range (500–2,400 nm) leaf reflectance spectroscopy to build partial least squares regression models to estimate leaf traits, including the rate-limiting processes of photosynthesis, maximum Rubisco carboxylation rate, and maximum electron transport. In total, 11 models were produced from a diverse population of soybean sampled over multiple field seasons to estimate photosynthetic parameters, chlorophyll content, leaf carbon and leaf nitrogen percentage, and specific leaf area (with R 2 from 0.56 to 0.96 and root mean square error approximately <10% of the range of calibration data). We explore the utility of these models by applying them to the soybean nested association mapping population, which showed variability in photosynthetic and leaf traits. Genetic mapping provided insights into the underlying genetic architecture of photosynthetic traits and potential improvement in soybean. Notably, the maximum Rubisco carboxylation rate mapped to a region of chromosome 19 containing genes encoding multiple small subunits of Rubisco. We also mapped the maximum electron transport rate to a region of chromosome 10 containing a fructose 1,6-bisphosphatase gene, encoding an important enzyme in the regeneration of ribulose 1,5-bisphosphate and the sucrose biosynthetic pathway. The estimated rate-limiting steps of photosynthesis were low or negatively correlated with yield suggesting that these traits are not influenced by the same genetic mechanisms and are not limiting yield in the soybean NAM population. Leaf carbon percentage, leaf nitrogen percentage, and specific leaf area showed strong correlations with yield and may be of interest in breeding programs as a proxy for yield. This work is among the first to use hyperspectral reflectance to model and map the genetic architecture of the rate-limiting steps of photosynthesis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Self-Organizing Maps and Parton Distribution Functions

We present a new method to extract parton distribution functions from high energy experimental data based on a specific type of neural networks, the Self-Organizing Maps. We illustrate the features of our new procedure that are particularly useful for an anaysis directed at extracting generalized parton distributions from data. We show quantitative results of our initial analysis of the parton distribution functions from inclusive deep inelastic scattering.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2011

Boundary regularity of Nevanlinna domains and univalent functions in model subspaces

In the paper we study boundary regularity of Nevanlinna domains, which have appeared in problems of uniform approximation by polyanalytic polynomials. A new method for constructing Nevanlinna domains with essentially irregular nonanalytic boundaries is suggested; this method is based on finding appropriate univalent functions in model subspaces, that is, in subspaces of the form K{sub {Theta}=}H{sup 2} ominus {Theta}H{sup 2}, where {Theta} is an inner function. To describe the irregularity of the boundaries of the domains obtained, recent results by Dolzhenko about boundary regularity of conformal mappings are used. Bibliography: 18 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

The Mercury Resistance Operon: From an Origin in a Geothermal Environment to an Efficient Detoxification Machine

Mercuric mercury (Hg[II]) is a highly toxic and mobile element that is likely to have had a pronounced and adverse effect on biology since Earth’s oxygenation ~2.4 billion years ago due to its high affinity for protein sulfhydryl groups, which upon binding destabilize protein structure and decrease enzyme activity, resulting in a decreased organismal fitness. The central enzyme in the microbial mercury detoxification system is the mercuric reductase (MerA) protein, which catalyzes the reduction of Hg(II) to volatile Hg(0). In addition to MerA, mer operons encode for proteins involved in regulation, Hg binding, and organomercury degradation. Mer-mediated approaches have had broad applications in the bioremediation of mercury-contaminated environments and industrial waste streams. Here, we examine the composition of 272 individual mer operons and quantitatively map the distribution of mer-encoded functions on both taxonomic SSU rRNA gene and MerA phylogenies. The results indicate an origin and early evolution of MerA among thermophilic bacteria and an overall increase in the complexity of mer operons through evolutionary time, suggesting continual gene recruitment and evolution leading to an improved efficiency and functional potential of the Mer detoxification system. Consistent with a positive relationship between the evolutionary history and topology of MerA and SSU rRNA gene phylogenies (Mantel R = 0.81, p < 0.01), the distribution of the majority of mer functions, when mapped on these phylograms, indicates an overall tendency to inherit mer-encoded functions through vertical descent. However, individual mer functions display evidence of a variable degree of vertical inheritance, with several genes exhibiting strong evidence for acquisition via lateral gene transfer and/or gene loss. Collectively, these data suggest that (i) mer has evolved from a simple system in geothermal environments to a widely distributed and more complex and efficient detoxification system, and (ii) merA is a suitable biomarker for examining the functional diversity of Hg detoxification and for predicting the composition of mer operons in natural environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Learning the boundary-to-domain mapping using Lifting Product Fourier Neural Operators for partial differential equations

Neural operators such as the Fourier Neural Operator (FNO) have been shown to provide resolution-independent deep learning models that can learn mappings between function spaces. For example, an initial condition can be mapped to the solution of a partial differential equation (PDE) at a future time-step using a neural operator. Despite the popularity of neural operators, their use to predict solution functions over a domain given only data over the boundary (such as a spatially varying Dirichlet boundary condition) remains unexplored. In this paper, we refer to such problems as boundary-to-domain problems; they have a wide range of applications in areas such as fluid mechanics, solid mechanics, heat transfer etc. We present a novel FNO-based architecture, named Lifting Product FNO (or LP-FNO) which can map arbitrary boundary functions defined on the lower-dimensional boundary to a solution in the entire domain. Specifically, two FNOs defined on the lower-dimensional boundary are lifted into the higher dimensional domain using our proposed lifting product layer. We demonstrate the efficacy and resolution independence of the proposed LP-FNO for the 2D Poisson equation.

Kashi, Aditya↗
DOE OSTI2011

Magnetic Field Mapping and Integral Transfer Function Matching of the Prototype Dipoles for the NSLS-II at BNL

The National Synchrotron Light Source-II (NSLS-II) storage ring at Brookhaven National Laboratory (BNL) will be equipped with 54 dipole magnets having a gap of 35 mm, and 6 dipoles having a gap of 90 mm. Each dipole has a field of 0.4 T and provides 6 degrees of bending for a 3 GeV electron beam. The large aperture magnets are necessary to allow the extraction of long-wavelength light from the dipole magnet to serve a growing number of users of low energy radiation. The dipoles must not only have good field homogeneity (0.015% over a 40 mm x 20 mm region), but the integral transfer functions and integral end harmonics of the two types of magnets must also be matched. The 35 mm aperture dipole has a novel design where the yoke ends are extended up to the outside dimension of the coil using magnetic steel nose pieces. This design increases the effective length of the dipole without increasing the physical length. These nose pieces can be tailored to adjust the integral transfer function as well as the homogeneity of the integrated field. One prototype of each dipole type has been fabricated to validate the designs and to study matching of the two dipoles. A Hall probe mapping system has been built with three Group 3 Hall probes mounted on a 2-D translation stage. The probes are arranged with one probe in the midplane of the magnet and the others vertically offset by {+-}10 mm. The field is mapped around a nominal 25 m radius beam trajectory. The results of measurements in the as-received magnets, and with modifications made to the nose pieces are presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Monotonicity of a relative Rényi entropy

We show that a recent definition of relative Rényi entropy is monotone under completely positive, trace preserving maps. This proves a recent conjecture of Müller-Lennert et al. [“On quantum Rényi entropies: A new definition, some properties,” J. Math. Phys. 54, 122203 (2013); e-print http://arxiv.org/abs/arXiv:1306.3142v1 ; see also e-print http://arxiv.org/abs/arXiv:1306.3142 ].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Mapping the soil microbiome functions shaping wetland methane emissions

Accounting for only 8% of Earth’s land cover, freshwater wetlands remain the foremost contributors to global methane emissions. Yet the microorganisms and processes underlying methane emissions from wetland soils remain poorly understood. Over a five-year period, we surveyed the microbial membership and in situ methane measurements from over 700 samples in one of the most prolific methane-emitting wetlands in the United States. We constructed a catalog of 2,502 metagenome-assembled genomes (MAGs), with more than half of the 70 bacterial and archaeal phyla sampled containing novel lineages. Integration of these data with 133 soil metatranscriptomes provided a genome-resolved view of the biogeochemical specialization and versatility expressed over wetland soil spatial and temporal gradients. Centimeter-scale depth differences best explained patterns of microbial community structure and transcribed functionalities, even more than land cover or temporal information. Moreover, while extended flooding restructured soil redox, this perturbation failed to reconfigure the transcriptional profiles of methane-cycling microorganisms, contrasting with theoretically expected responses to hydrological perturbations. Co-expression analyses, coupled with depth-resolved methane measurements, revealed the metabolisms and trophic structures most predictive of methane hotspots. Mapping the spatiotemporal transcriptional patterns on this compendium of biogeochemically classified soil-derived genomes begins to untangle the microbial carbon, energy, and nutrient processing contributing to wetland methane production.

MAG↗
DOE OSTI2018

Utilization of peptide phage display to investigate hotspots on IL-17A and what it means for drug discovery

To date, IL-17A antibodies remain the only therapeutic approach to correct the abnormal activation of the IL-17A/IL-17R signaling complex. Why is it that despite the remarkable success of IL-17 antibodies, there is no small molecule antagonist of IL-17A in the clinic? Here we offer a unique approach to address this question. In order to understand the interaction of IL-17A with its receptor, we combined peptide discovery using phage display with HDX, crystallography, and functional assays to map and characterize hot regions that contribute to most of the energetics of the IL-17A/IL-17R interaction. These functional maps are proposed to serve as a guide to aid in the development of small molecules that bind to IL-17A and block its interaction with IL-17RA.

59 BASIC BIOLOGICAL SCIENCES↗