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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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Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem
We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.
Total scattering and pair distribution function analysis in modelling disorder in PZN (PbZn[subscript 1/3]Nb[subscript 2/3]O[subscript 3])
Abstract not provided
Algorithm for systematic peak extraction from atomic pair distribution functions
Abstract not provided
LCI1, a Chlamydomonas reinhardtii plasma membrane protein, functions in active CO 2 uptake under low CO 2
Not provided.
Network-based approaches for understanding gene regulation and function in plants
Not provided.
The Plant Cell Wall–Decomposing Machinery Underlies the Functional Diversity of Forest Fungi
Brown rot decay removes cellulose and hemicellulose from wood residual lignin contributing up to 30% of forest soil carbon and is derived from an ancestral white rot saprotrophy in which both lignin and cellulose are decomposed. Comparative and functional genomics of the dry rot fungus Serpula lacrymans, derived from forest ancestors, demonstrated that the evolution of both ectomycorrhizal biotrophy and brown rot saprotrophy were accompanied by reductions and losses in specific protein families, suggesting adaptation to an intercellular interaction with plant tissue. Transcriptome and proteome analysis also identified differences in wood decomposition in S. lacrymans relative to the brown rot Postia placenta. Furthermore, fungal nutritional mode diversification suggests that the boreal forest biome originated via genetic coevolution of above- and below-ground biota.
Structural and Functional Roles of Carotenoids in Chlorosomes
Chlorosomes are large light-harvesting complexes found in three phyla of anoxygenic photosynthetic bacteria. Chlorosomes are primarily composed of self-assembling pigment aggregates. In addition to the main pigment, bacteriochlorophyll c, d, or e, chlorosomes also contain variable amounts of carotenoids. Here, we use X-ray scattering and electron cryomicroscopy, complemented with absorption spectroscopy and pigment analysis, to compare the morphologies, structures, and pigment compositions of chlorosomes from Chloroflexus aurantiacus grown under two different light conditions and Chlorobaculum tepidum. High-purity chlorosomes from C. aurantiacus contain about 20% more carotenoid per bacteriochlorophyll c molecule when grown under low light than when grown under high light. This accentuates the light-harvesting function of carotenoids, in addition to their photoprotective role. The low-light chlorosomes are thicker due to the overall greater content of pigments and contain domains of lamellar aggregates. Experiments where carotenoids were selectively extracted from intact chlorosomes using hexane proved that they are located in the interlamellar space, as observed previously for species belonging to the phylum Chlorobi. A fraction of the carotenoids are localized in the baseplate, where they are bound differently and cannot be removed by hexane. In C. tepidum, carotenoids cannot be extracted by hexane even from the chlorosome interior. The chemical structure of the pigments in C. tepidum may lead to π-π interactions between carotenoids and bacteriochlorophylls, preventing carotenoid extraction. The results provide information about the nature of interactions between bacteriochlorophylls and carotenoids in the protein-free environment of the chlorosome interior.
Galactos: computing the anisotropic 3-point correlation function for 2 billion galaxies
The nature of dark energy and the complete theory of gravity are two central questions currently facing cosmology. A vital tool for addressing them is the 3-point correlation function (3PCF), which probes deviations from a spatially random distribution of galaxies. However, the 3PCF's formidable computational expense has prevented its application to astronomical surveys comprising millions to billions of galaxies. We present Galactos, a high-performance implementation of a novel, O( N 2 ) algorithm that uses a load-balanced k-d tree and spherical harmonic expansions to compute the anisotropic 3PCF. Our implementation is optimized for the Intel Xeon Phi architecture, exploiting SIMD parallelism, instruction and thread concurrency, and significant L1 and L2 cache reuse, reaching 39% of peak performance on a single node. Galactos scales to the full Cori system, achieving 9.8 PF (peak) and 5.06 PF (sustained) across 9636 nodes, making the 3PCF easily computable for all galaxies in the observable universe.
Functional heterologous expression of an engineered full length CipA from Clostridium thermocellum in Thermoanaerobacterium saccharolyticum
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Discrimination of Anthropogenic Events and Tectonic Earthquakes in Utah Using a Quadratic Discriminant Function Approach with Local Distance Amplitude Ratios
Most of the commonly used seismic discrimination approaches are designed for teleseismic and regional data. To monitor for the smallest events, some of these discriminants have been adapted for local distances (< 200 km), with mixed level of success. For this, we take advantage of the variety of seismic sources, including nontraditionally studied anthropogenic sources and the existence of a dense regional seismic network in the Utah region to evaluate amplitude ratio seismic discrimination at local distances. First, we explored phase-amplitude Pg-to-Sg ratios for multiple frequency bands to classify events in a dataset that comprises populations of single-shot surface explosions, shallow and deep ripple-fired mining blasts, mining-induced events (MIEs), and tectonic earthquakes. We achieved a success rate of about 59%–83%. Then, for the same dataset, we combined the Pg-to-Sg phase-amplitude ratios with Sg-to-Rg spectral amplitude ratios in a multivariate quadratic discriminant function (QDF) approach. For two-category pairwise classification, seven of ten population pairs show misclassification rates of about 20% or less, with five pairs showing rates of about 10% or less. The approach performs best for the pair involving the populations of single-shot explosions and MIEs. By combining both Pg-to-Sg and Rg-to-Sg ratios in the multivariate QDFs, we are able to achieve an average improvement of about 4%–14% in misclassification rates compared with Pg-to-Sg ratios alone. When all five event populations are considered simultaneously, as expected, the potential for misclassification increases, and our QDF approach using both Pg-to-Sg and Rg-to-Sg ratios achieves an average success rate of about 74% compared with the rate of about 86% for two-category pairwise classification.
Topography and functional traits shape the distribution of key shrub plant functional types in low-Arctic tundra
The expansion of shrubs in the Arctic tundra fundamentally modifies land-atmosphere interactions. However, it remains unclear how shrub distribution and expansion differ across key species due to challenges with discriminating tundra plant species at regional scales. Here, we combined multi-scale, multi-platform remote sensing and in situ trait measurements to elucidate the distribution patterns and primary controls of two representative deciduous-tall-shrub (DTS) genera, Alnus and Salix, in low-Arctic tundra. We show that topographic features were a key control on DTSs, creating heterogeneous, but predictable distributions of Alnus and Salix fractional cover (fCover). Alnus was more tolerant of elevation and slope and was found on hilly uplands (slope >10°) within a specific elevational band (200–400 m above sea level [MSL]). In contrast, Salix occurred at lower elevations (50–300 m MSL) on gentler slopes (3-10°) and required adequate soil moisture associated with its profligate water use. We also show that niche differentiation between Alnus and Salix changed with patch size, where larger patches were more specialized in resource requirements than individual plants of Alnus and Salix. To understand what constrains the growth of DTSs at locations with low fCover, we developed environmental limiting factor models, which showed that topography limits the upper bound of Alnus and Salix fCover in 69.2% and 48.7% of the landscape, respectively. These findings highlight a critical need to better understand and represent topography-controlled processes and functional traits in regulating shrub distribution, as well as a need for more detailed species classification to predict shrubification in the Arctic.
Density Functional Theory Approach to Nuclear Fission
The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code development on leadership class computers, and presents a detailed analysis of the numerical accuracy of DFT solvers for near-scission calculations.
IMPLEMENTATION OF OPTIMIZED ADAPTIVE CONTROL FUNCTIONS - A PROBLEM IN MULTIVARIATE FUNCTION APPROXIMATION
Multivariate function approximation forms the basis of adaptive control systems for space flight