New chemical kinetic reaction mechanisms are developed for two of the five major components of biodiesel fuel, methyl stearate and methyl oleate. The mechanisms are produced using existing reaction classes and rules for reaction rates, with additional reaction classes to describe other reactions unique to methyl ester species. Mechanism capabilities were examined by computing fuel/air autoignition delay times and comparing the results with more conventional hydrocarbon fuels for which experimental results are available. Additional comparisons were carried out with measured results taken from jet-stirred reactor experiments for rapeseed methyl ester fuels. In both sets of computational tests, methyl oleate was found to be slightly less reactive than methyl stearate, and an explanation of this observation is made showing that the double bond in methyl oleate inhibits certain low temperature chain branching reaction pathways important in methyl stearate. The resulting detailed chemical kinetic reaction mechanism includes more approximately 3500 chemical species and more than 17,000 chemical reactions.

CgWind is a high-fidelity large eddy simulation (LES) tool designed to meet the modeling needs of wind turbine and wind park engineers. This tool combines several advanced computational technologies in order to model accurately the complex and dynamic nature of wind energy applications. The composite grid approach provides high-quality structured grids for the efficient implementation of high-order accurate discretizations of the incompressible Navier-Stokes equations. Composite grids also provide a natural mechanism for modeling bodies in relative motion and complex geometry. Advanced algorithms such as matrix-free multigrid, compact discretizations and approximate factorization will allow CgWind to perform highly resolved calculations efficiently on a wide class of computing resources. Also in development are nonlinear LES subgrid-scale models required to simulate the many interacting scales present in large wind turbine applications. This paper outlines our approach, the current status of CgWind and future development plans.

Despite recent advances in named entity extraction technologies, state-of-the-art extraction tools achieve insufficient accuracy rates for practical use in many operational settings. However, they are not generally prone to the same types of error, suggesting that substantial improvements may be achieved via appropriate combinations of existing tools, provided their behavior can be accurately characterized and quantified. In this paper, we present an inference methodology for the aggregation of named entity extraction technologies that is founded upon a black-box analysis of their respective error processes. This method has been shown to produce statistically significant improvements in extraction relative to standard performance metrics and to mitigate the weak performance of entity extractors operating under suboptimal conditions. Moreover, this approach provides a framework for quantifying uncertainty and has demonstrated the ability to reconstruct the truth when majority voting fails.

This article discusses long-range surface plasmons in dielectric-metal-dielectric structure with highly anisotropic substrates.

We study the universality of the transverse momentum dependent parton distributions at small-x, by comparing the initial/final state interaction effects in dijet-correlation in pA collisions with that in deep inelastic lepton nucleus scattering. We demonstrate the non-universality by an explicit calculation in a particular model where the multiple gauge boson exchange contributions are summed up to all orders. We furthercomment on the implications of our results on the theoretical interpretation of di-hadron correlation in dA collisions in terms of the saturation phenomena in deep inelastic lepton nucleus scattering.

Radiochemistry-based techniques will be an important complement to x-ray implosion diagnostics. Simulations demonstrate the value of alpha-induced or deuteron-induced reactions as a direct measurement of static mix contamination in DT-filled ignition capsules. In this proceedings we examine to what extent neutron-induced reactions might be highly correlated with the energetically down-scattered neutron fraction which is, in turn, related to the critical quantity of fuel areal density, {rho}R. Although alpha and deuteron reactions are highly suppressed in HT/D-filled capsules, neutron-induced reactions produce robust abundances and 2% measurements of the relevant radiological ratios is achievable. We conclude that radiochemical data are strongly correlated with the down-scattered fraction and fuel areal density. Unknown physics, primarily uncertainties in the direct T-T fusion neutron cross section and, to a lesser extent, various radiochemical production cross sections are important but calibration shots can be used to reduce these errors. The primary advantage of radiochemistry remains - it is the only technique that samples down-scattered neutrons from the entire capsule during the burn. In particular radiochemistry correlated with other diagnostics can be used to minimize experimental uncertainties and thus maximize gain.

This article discusses text and structural data mining of influenza mentions in web and social media.

Emerging knowledge of whole prokaryotic transcriptomes could validate a number of theoretical concepts introduced in the early days of genomics. What are the rules connecting gene expression levels with sequence determinants such as quantitative scores of promoters and terminators? Are translation efficiency measures, e.g. codon adaptation index and RBS score related to gene expression? We used the whole transcriptome shotgun sequencing of a bacterial pathogen Bacillus anthracis to assess correlation of gene expression level with promoter, terminator and RBS scores, codon adaptation index, as well as with a new measure of gene translational efficiency, average translation speed. We compared computational predictions of operon topologies with the transcript borders inferred from RNA-Seq reads. Transcriptome mapping may also improve existing gene annotation. Upon assessment of accuracy of current annotation of protein-coding genes in the B. anthracis genome we have shown that the transcriptome data indicate existence of more than a hundred genes missing in the annotation though predicted by an ab initio gene finder. Interestingly, we observed that many pseudogenes possess not only a sequence with detectable coding potential but also promoters that maintain transcriptional activity.

Measured energy performance data are essential to national efforts to improve building efficiency, as evidenced in recent benchmarking mandates, and in a growing body of work that indicates the value of permanent monitoring and energy information feedback. This paper presents case studies of energy information systems (EIS) at four enterprises and university campuses, focusing on the attained energy savings, and successes and challenges in technology use and integration. EIS are broadly defined as performance monitoring software, data acquisition hardware, and communication systems to store, analyze and display building energy information. Case investigations showed that the most common energy savings and instances of waste concerned scheduling errors, measurement and verification, and inefficient operations. Data quality is critical to effective EIS use, and is most challenging at the subsystem or component level, and with non-electric energy sources. Sophisticated prediction algorithms may not be well understood but can be applied quite effectively, and sites with custom benchmark models or metrics are more likely to perform analyses external to the EIS. Finally, resources and staffing were identified as a universal challenge, indicating a need to identify additional models of EIS use that extend beyond exclusive in-house use, to analysis services.

Using X-ray microprobe analysis of samples from comet Wild 2 returned by the Stardust mission, we determine that the crystalline Fe-bearing silicate fraction in this Jupiter-family comet is greater than 0.5. Assuming this mixture is a composite of crystalline inner solar system material and amorphous cold molecular cloud material, we deduce that more than half of Wild 2 has been processed in the inner solar system. Several models exist that explain the presence of crystalline materials in comets. We explore some of these models in light of our results.

Reductions are commonly used in parallel programs to produce a global result from partial results computed in parallel. Currently, OpenMP only supports reductions for primitive data types and a limited set of base language operators. This is a significant limitation for those applications that employ user-defined data types (e. g., objects). Implementing manual reduction algorithms makes software development more complex and error-prone. Additionally, an OpenMP runtime system cannot optimize a manual reduction algorithm in ways typically applied to reductions on primitive types. In this paper, we propose new mechanisms to allow the use of most pre-existing binary functions on user-defined data types as User-Defined Reduction (UDR) operators. Our measurements show that our UDR prototype implementation provides consistently good performance across a range of thread counts without increasing general runtime overheads.

This thin, MEMS contact-stress (CS) sensor continuously and accurately measures time-varying, solid interface loads in embedded systems over tens of thousands of load cycles. Unlike all other interface load sensors, the CS sensor is extremely thin (< 150 {micro}m), provides accurate, high-speed measurements, and exhibits good stability over time with no loss of calibration with load cycling. The silicon CS sensor, 5 mm{sup 2} and 65 {micro}m thick, has piezoresistive traces doped within a load-sensitive diaphragm. The novel package utilizes several layers of flexible polyimide to mechanically and electrically isolate the sensor from the environment, transmit normal applied loads to the diaphragm, and maintain uniform thickness. The CS sensors have a highly linear output in the load range tested (0-2.4 MPa) with an average accuracy of {+-} 1.5%.

OpenMP lacks essential features for developing mission-critical software. In particular, it has no support for detecting and handling errors or even a concept of them. In this paper, the OpenMP Error Model Subcommittee reports on solutions under consideration for this major omission. We identify issues with the current OpenMP specification and propose a path to extend OpenMP with error-handling capabilities. We add a construct that cleanly shuts down parallel regions as a first step. We then discuss two orthogonal proposals that extend OpenMP with features to handle system-level and user-defined errors.

A new aluminium complex bearing a dianionic phenylene-diamine based ligand has been synthesized and shown to catalyze the intramolecular hydroamination of various aminoalkenes.

A neutron source for neutron resonance spectroscopy (NRS) has been developed using high intensity, short pulse lasers. This measurement technique will allow for robust measurements of interior ion temperature of laser-shocked materials and provide insight into equation of state (EOS) measurements. The neutron generation technique uses protons accelerated by lasers off of Cu foils to create neutrons in LiF, through (p,n) reactions with {sup 7}Li and {sup 19}F. The distribution of the incident proton beam has been diagnosed using radiochromic film (RCF). This distribution is used as the input for a (p,n) neturon prediction code which is compared to experimentally measured neutron yields. From this calculation, a total fluence of 1.8 x 10{sup 9} neutrons is infered, which is shown to be a reasonable amount for NRS temperature measurement.

A series of bis(3-hydroxy-N-methyl-pyridin-2-one) ligands was synthesized, and their respective uranyl complexes were characterized by single crystal X-ray diffraction analyses. These structures were inspected for high-energy conformations and evaluated using a series of metrics to measure co-planarity of chelating moieties with each other and the uranyl coordination plane, as well as to measure coordinative crowding about the uranyl dication. Both very short (ethyl, 3,4-thiophene and o-phenylene) and very long ({alpha},{alpha}{prime}-m-xylene and 1,8-fluorene) linkers provide optimal ligand geometries about the uranyl cation, resulting in planar, unstrained molecular arrangements. The planarity of the rigid linkers also suggests there is a degree of pre-organization for a planar coordination mode that is ideal for uranyl-selective ligand design. Comparison of intramolecular N{sub amide}-O{sub phenolate} distances and {sup 1}H NMR chemical shifts of amide protons supports earlier results that short linkers provide the optimal geometry for intramolecular hydrogen bonding.

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This paper presents an approach to accomplish synthetic aperture radar (SAR) image segmentation, which are corrupted by speckle noise. Some ordinary segmentation techniques may require speckle filtering previously. Our approach performs radar image segmentation using the original noisy pixels as input data, eliminating preprocessing steps, an advantage over most of the current methods. The algorithm comprises a statistical region growing procedure combined with hierarchical region merging to extract regions of interest from SAR images. The region growing step over-segments the input image to enable region aggregation by employing a combination of the Kolmogorov-Smirnov (KS) test with a hierarchical stepwise optimization (HSWO) algorithm for the process coordination. We have tested and assessed the proposed technique on artificially speckled image and real SAR data containing different types of targets.

Iron biominerals can form in neutral pH microaerophilic environments where microbes both catalyze iron oxidation and create polymers that localize mineral precipitation. In order to classify the microbial polymers that influence FeOOH mineralogy, we studied the organic and mineral components of biominerals using scanning transmission X-ray microscopy (STXM), micro X-ray fluorescence ({mu}XRF) microscopy, and high-resolution transmission electron microscopy (HRTEM). We focused on iron microbial mat samples from a creek and abandoned mine; these samples are dominated by iron oxyhydroxide-coated structures with sheath, stalk, and filament morphologies. In addition, we characterized the mineralized products of an iron-oxidizing, stalk-forming bacterial culture isolated from the mine. In both natural and cultured samples, microbial polymers were found to be acidic polysaccharides with carboxyl functional groups, strongly spatially correlated with iron oxyhydroxide distribution patterns. Organic fibrils collect FeOOH and control its recrystallization, in some cases resulting in oriented crystals with high aspect ratios. The impact of polymers is particularly pronounced as the materials age. Synthesis experiments designed to mimic the biomineralization processes show that the polysaccharide carboxyl groups bind dissolved iron strongly but release it as mineralization proceeds. Our results suggest that carboxyl groups of acidic polysaccharides are produced by different microorganisms to create a …

We present a detailed analysis of the structural and magnetic properties of solution-grown PtCo-CdS hybrid structures in comparison to similar free-standing PtCo alloy nanoparticles. X-ray absorption spectroscopy is utilized as a sensitive probe for identifying subtle differences in the structure of the hybrid materials. We found that the growth of bimetallic tips on a CdS nanorod substrate leads to a more complex nanoparticle structure composed of a PtCo alloy core and thin CoO shell. The core-shell architecture is an unexpected consequence of the different nanoparticle growth mechanism on the nanorod tip, as compared to free growth in solution. Magnetic measurements indicate that the PtCo-CdS hybrid structures are superparamagnetic despite the presence of a CoO shell. The use of X-ray spectroscopic techniques to detect minute differences in atomic structure and bonding in complex nanosystems makes it possible to better understand and predict catalytic or magnetic properties for nanoscale bimetallic hybrid materials.

To enable detailed investigations of early stage hydrothermal plume formation and abiotic and biotic plume processes we developed a new oceanographic tool. The Suspended Particulate Rosette sampling system has been designed to collect geochemical and microbial samples from the rising portion of deep-sea hydrothermal plumes. It can be deployed on a remotely operated vehicle for sampling rising plumes, on a wire-deployed water rosette for spatially discrete sampling of non-buoyant hydrothermal plumes, or on a fixed mooring in a hydrothermal vent field for time series sampling. It has performed successfully during both its first mooring deployment at the East Pacific Rise and its first remotely-operated vehicle deployments along the Mid-Atlantic Ridge. It is currently capable of rapidly filtering 24 discrete large-water-volume samples (30-100 L per sample) for suspended particles during a single deployment (e.g. >90 L per sample at 4-7 L per minute through 1 {mu}m pore diameter polycarbonate filters). The Suspended Particulate Rosette sampler has been designed with a long-term goal of seafloor observatory deployments, where it can be used to collect samples in response to tectonic or other events. It is compatible with in situ optical sensors, such as laser Raman or visible reflectance spectroscopy systems, enabling in situ …

The speciation of Cr(VI) in Cromite Ore Processing Residue was investigated by means of bulk XRD, and a combination of micro-XRF, -XAS and -XRD at the Advanced Light Source (ALS), Berkeley, CA, U.S.A.. Bulk XRD yielded one group of phases that contained explicitly Cr(VI) in their structure, Calcium Aluminum Chromium Oxide Hydrates, accounting for 60% of the total Cr(VI). Micro-analyses at ALS yielded complimentary information, confirming that hydrogarnets and hydrotalcites, two mineral groups that can host Cr(VI) in their structure by substitution, were indeed Cr(VI) sinks. Chromatite (CaCrO4) was also identified by micro-XRD, which was not possible with bulk methods due to its low content. The acquisition of micro-XRF elemental maps enabled not only the identification of Cr(VI)-binding phases, but also the understanding of their location within the matrix. This information is invaluable when designing Cr(VI) treatment, to optimize release and availability for reduction.

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