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At least 145 records · Page 8

Adaptive stratified importance sampling: hybridization of extrapolation and importance sampling Monte Carlo methods for estimation of wind turbine extreme loads

Wind turbine extreme load estimation is especially difficult because turbulent inflow drives nonlinear turbine physics and control strategies; thus there can be huge differences in turbine response to essentially equivalent environmental conditions. The two main current approaches, extrapolation and Monte Carlo sampling, are both unsatisfying: extrapolation-based methods are dangerous because by definition they make predictions outside the range of available data, but Monte Carlo methods converge too slowly to routinely reach the desired 50-year return period estimates. Thus a search for a better method is warranted. We introduce an adaptive stratified importance sampling approach that allows for treating the choice of environmental conditions at which to run simulations as a stochastic optimization problem that minimizes the variance of unbiased estimates of extreme loads. Furthermore, the framework, built on the traditional bin-based approach used in extrapolation methods, provides a close connection between sampling and extrapolation, and thus allows the solution of the stochastic optimization (i.e., the optimal distribution of simulations in different wind speed bins) to guide and recalibrate the extrapolation. Results show that indeed this is a promising approach, as the variance of both the Monte Carlo and extrapolation estimates are reduced quickly by the adaptive procedure. We conclude, however, that due to the extreme response variability in turbine loads to the same environmental conditions, our method and any similar method quickly reaches its fundamental limits, and that therefore our efforts going forward are best spent elucidating the underlying causes of the response variability.

17 WIND ENERGY↗

Exercises in high-dimensional sampling: maximal poisson-disk sampling and k -d darts

In this paper, we review our recent progress on efficient algorithms for generating well-spaced samples of high dimensional data, and for exploring and characterizing these data, the underlying domain, and functions over the domain. To our knowledge, these techniques have not yet been applied to computational topology, but the possible connections are worth considering. In particular, computational topology problems often have difficulty in scaling efficiently, and these sampling techniques have the potential to drastically reduce the size of the data over which these computational topology algorithms must operate. Lastly, we summarize the definition of these sample distributions; algorithms for generating them in low, moderate, and high dimensions; and applications in mesh generation, rendering, motion planning and simulation.

97 MATHEMATICS AND COMPUTING↗

Polysialylated N-Glycans Identified in Human Serum Through Combined Developments in Sample Preparation, Separations and Electrospray ionization-mass spectrometry

The N-glycan diversity of human serum glycoproteins, i.e. the human blood serum N-glycome, is complex due to the range of glycan structures potentially synthesizable by human glycosylation enzymes. The reported glycome, however, is limited by methods of sample preparation, available analytical platforms, e.g., based upon electrospray ionization-mass spectrometry (ESI-MS), and software tools for data analysis. In this report, several improvements have been implemented in sample preparation and analysis to extend ESI-MS glycan characterization and to provide an improved view of glycan diversity. Sample preparation improvements include acidified, microwave-accelerated, PNGase F N-glycan release, and sodium borohydride reduction were optimized to improve quantitative yields and conserve the number of glycoforms detected. Two-stage desalting (during solid phase extraction and on the analytical column) increased the sensitivity by reducing analyte signal division between multiple reducing-end-forms or cation adducts. On-line separations were improved by using extended length graphitized carbon columns and adding TFA as an acid modifier to a formic acid/reversed phase gradient which provides additional resolving power and significantly improved desorption of both large and heavily sialylated glycans. To improve MS sensitivity and provide gentler ionization conditions at the source-MS interface, subambient pressure ionization with nanoelectrospray (SPIN) has been utilized. When method improvements are combined together with the Glycomics Quintavariate Informed Quantification (GlyQ-IQ) recently described1 these technologies demonstrate the ability to significantly extend glycan detection sensitivity and provide expanded glycan coverage. We demonstrate application of these advances in the context of the human serum glycome, and for which our initial observations include detection of a new class of heavily sialylated N-glycans, including polysialylated N-glycans.

Environmental Molecular Sciences Laboratory↗

Comparative Analysis of Corrinoid Profiles across Host-Associated and Environmental Samples

Vitamin B 12 (the cyanated form of cobalamin cofactors) is best known for its essential role in human health. In addition to its function in human metabolism, cobalamin also plays important roles in microbial metabolism and can impact microbial community function. Cobalamin is a member of the structurally diverse family of cofactors known as cobamides that are produced exclusively by certain prokaryotes. Cobamides are considered shared nutrients in microbial communities because the majority of bacteria that possess cobamide-dependent enzymes cannot synthesize cobamides de novo. Furthermore, different microbes have evolved metabolic specificity for particular cobamides, and therefore, the availability of cobamides in the environment is important for cobamide-dependent microbes. Determining the cobamides present in an environment of interest is essential for understanding microbial metabolic interactions. By examining the abundances of different cobamides in diverse environments, including 10 obtained in this study, we find that, contrary to its preeminence in human metabolism, cobalamin is relatively rare in many microbial habitats. Comparison of cobamide profiles of mammalian gastrointestinal samples and wood-feeding insects reveals that host-associated cobamide abundances vary and that fecal cobamide profiles differ from those of their host gastrointestinal tracts. Environmental cobamide profiles obtained from aquatic, soil, and contaminated groundwater samples reveal that the cobamide compositions of environmental samples are highly variable. As the only commercially available cobamide, cobalamin is routinely supplied during microbial culturing efforts. Furthermore, these findings suggest that cobamides specific to a given microbiome may yield greater insight into nutrient utilization and physiological processes that occur in these habitats.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Practical guide to replica exchange transition interface sampling and forward flux sampling

Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of the so-called rare events that are characterized by transitions between metastable states separated by sizable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. Here, focusing on replica exchange transition interface sampling (RETIS) and forward flux sampling (FFS), we discuss a range of analysis tools that can be used to assess the quality and convergence of such simulations, which is crucial to obtain reliable results. The basic ideas of a step-wise evaluation are exemplified for the study of nucleation in several systems with different complexities, providing a general guide for the critical assessment of RETIS and FFS simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The SOUX AGN sample: SDSS– XMM-Newton optical, ultraviolet, and X-ray selected active galactic nuclei spanning a wide range of parameter space – sample definition

Abstract We assemble a sample of 696 type 1 active galactic nuclei (AGN) up to a redshift of z = 2.5, all of which have an SDSS spectrum containing at least one broad emission line (H α, H β, or Mg ii) and an XMM-Newton X-ray spectrum containing at least 250 counts in addition to simultaneous optical/ultraviolet photometry from the XMM Optical Monitor. Our sample includes quasars and narrow-line Seyfert 1s: thus our AGN span a wide range in luminosity, black hole mass, and accretion rate. We determine single-epoch black hole mass relations for the three emission lines and find that they provide broadly consistent mass estimates whether the continuum or emission line luminosity is used as the proxy for the broad emission line region radius. We explore variations of the UV/X-ray energy index αox with the UV continuum luminosity and with black hole mass and accretion rate, and make comparisons to the physical quasar spectral energy distribution model qsosed. The majority of the AGN in our sample lie in a region of parameter space with 0.02 < L/LEdd < 2 as defined by this model, with narrow-line type 1 AGN offset to lower masses and higher accretion rates than typical broad-line quasars. We find differences in the dependence of αox on UV luminosity between both narrow/broad-line and radio-loud/quiet subsets of AGN: αox has a slightly weaker dependence on UV luminosity for broad-line AGN and radio-loud AGN have systematically harder αox.

79 ASTRONOMY AND ASTROPHYSICS↗

The XMM Cluster Survey: automating the estimation of hydrostatic mass for large samples of galaxy clusters – I. Methodology, validation, and application to the SDSSRM-XCS sample

ABSTRACT We describe features of the X-ray: Generate and Analyse (xga) open-source software package that have been developed to facilitate automated hydrostatic mass ($M_{\rm hydro}$) measurements from XMM X-ray observations of clusters of galaxies. This includes describing how xga measures global, and radial, X-ray properties of galaxy clusters. We then demonstrate the reliability of xga by comparing simple X-ray properties, namely the X-ray temperature and gas mass, with published values presented by the XMM Cluster Survey (XCS), the Ultimate XMM eXtragaLactic survey project (XXL), and the Local Cluster Substructure Survey (LoCuSS). xga measured values for temperature are, on average, within 1 per cent of the values reported in the literature for each sample. xga gas masses for XXL clusters are shown to be ${\sim }$10 per cent lower than previous measurements (though the difference is only significant at the $\sim 1.8\sigma$ level), LoCuSS $R_{2500}$ and $R_{500}$ gas mass re-measurements are 3 per cent and 7 per cent lower, respectively (representing 1.5$\sigma$ and 3.5$\sigma$ differences). Like-for-like comparisons of hydrostatic mass are made to LoCuSS results, which show that our measurements are $10{\pm }3~{{\rm per\ cent}}$ ($19{\pm }7~{{\rm per\ cent}}$) higher for $R_{2500}$ ($R_{500}$). The comparison between $R_{500}$ masses shows significant scatter. Finally, we present new $M_{\rm hydro}$ measurements for 104 clusters from the Sloan Digital Sky Survey (SDSS) DR8 redMaPPer XCS sample (SDSSRM-XCS). Our SDSSRM-XCS hydrostatic mass measurements are in good agreement with multiple literature estimates, and represent one of the largest samples of consistently measured hydrostatic masses. We have demonstrated that xga is a powerful tool for X-ray analysis of clusters; it will render complex-to-measure X-ray properties accessible to non-specialists.

Turner, D. J. (ORCID:0000000196581396)↗

The clustering of the SDSS-IV extended Baryon Oscillation Spectroscopic Survey DR14 quasar sample: anisotropic clustering analysis in configuration space

We explore the cosmological implications of anisotropic clustering measurements of the quasar sample from Data Release 14 (DR14) of the Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey (eBOSS) in configuration space. The similar to 147000 quasar sample observed by eBOSS offers a direct tracer of the density field and bridges the gap of previous baryon acoustic oscillation measurements between redshift 0.8 < z < 2.2. By analysing the two-point correlation function characterized by clustering wedges xi(wi)(s) and multipolesi xi(l)(S), we measure the angular diameter distance, Hubble parameter, and cosmic structure growth rate. We define a systematic error budget for our measurements based on the analysis of N-body simulations and mock catalogues. Based on the DR14 large-scale structure quasar sample at the effective redshift z(eff) = 1.52, we find the growth rate of cosmic structure f sigma(8)(z(eff)) = 0.396 +/- 0.079, and the geometric parameters Dv(z)/r(d) = 26.47 +/- 1.23, and F-AP(Z) = 2.53 +/- 0.22, where the uncertainties include both statistical and systematic errors. These values are in excellent agreement with the best-fitting standard A cold dark matter model to the latest cosmic microwave background data from Planck.

cosmology↗

Targeted quantification of functional enzyme dynamics in environmental samples for microbially mediated biogeochemical processes: Targeted quantification of functional enzyme dynamics

Microbially mediated biogeochemical processes are catalyzed by enzymes that control the transformation of carbon, nitrogen, and other elements in environment. The dynamic linkage between enzymes and biogeochemical species transformation has, however, rarely been investigated because of the lack of analytical approaches to efficiently and reliably quantify enzymes and their dynamics in soils and sediments. Herein, we developed a signature peptide-based technique for sensitively quantifying dissimilatory and assimilatory enzymes using nitrate-reducing enzymes in a hyporheic zone sediment as an example. Moreover, the measured changes in enzyme concentration were found to correlate with the nitrate reduction rate in a way different from that inferred from biogeochemical models based on biomass or functional genes as surrogates for functional enzymes. This phenomenon has important implications for understanding and modeling the dynamics of microbial community functions and biogeochemical processes in environments. Our results also demonstrate the importance of enzyme quantification for the identification and interrogation of those biogeochemical processes with low metabolite concentrations as a result of faster enzyme-catalyzed consumption of metabolites than their production. The dynamic enzyme behaviors provide a basis for the development of enzyme-based models to describe the relationship between the microbial community and biogeochemical processes.

Li, Minjing↗

Calibration of tip and sample temperature of a scanning tunneling microscope using a superconductive sample

The temperature of the electrodes is a crucial parameter in virtually all tunneling experiments. The temperature not only controls the thermodynamic state of the electrodes but also causes thermal broadening, which limits the energy resolution. Unfortunately, the construction of many scanning tunneling microscopes inherits a weak thermal link between tip and sample in order to make one side movable. Such, the temperature of that electrode is badly defined. Here, the authors present a procedure to calibrate the tip temperature by very simple means. The authors use a superconducting sample (Nb) and a standard tip made from W. Due to the asymmetry in the density of states of the superconductor (SC)—normal metal (NM) tunneling junction, the SC temperature controls predominantly the density of states while the NM controls the thermal smearing. By numerically simulating the I-V curves and numerically optimizing the tip temperature and the SC gap width, the tip temperature can be accurately deduced if the sample temperature is known or measureable. In our case, the temperature dependence of the SC gap may serve as a temperature sensor, leading to an accurate NM temperature even if the SC temperature is unknown.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Solvent Hold Tank Sample Results for MCU-14-135/136 and MCU-14-214/215/216: February and March 2014 Monthly Samples

SRNL received two sets of SHT samples (MCU-14-135-136 in February 2014 and MCU-14-214-216 in March 2014) for analysis. The samples were analyzed for composition. As with the previous solvent sample results, these analyses indicate that the solvent does not require Isopar ® L trimming at this time. However, the addition of TiDG (suppressor) to the blended solvent is recommended. Evidence of possible (slight) isomerization of the solvent, probably Isopar ® L or TiDG degradation products, was observed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

SOLVENT HOLD TANK SAMPLE RESULTS FOR MCU-14-667-672 AND MCU-14-846-847: AUGUST AND SEPTEMBER 2014 MONTHLY SAMPLES

SRNL received two sets of SHT samples (MCU-14-667-672, pulled 8/27/2014 and MCU-14-846-847, pulled on 9/22/2014) for analysis. The samples were analyzed for composition. It is recommended that the solvent receives Isopar® L and TiDG trimming at this time. Analysis of sample MCU-14-846-847 indicates the solvent has evaporated Isopar®L and has lost TiDG to a level below the recommended minimum 1 mM level. Since the addition of MaxCalix to the SHT in early July 2014, the MaxCalix concentration in the solvent has reached nominal values. The laboratory will continue to monitor the quality of the solvent in particular for any new impurity or degradation of the solvent components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Solvent hold tank sample results for MCU-14-1172-1173: December 2014 monthly sample

SRNL received one set of SHT samples (MCU-14-1172-1173 pulled on 12/30/2014) for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-14-1172- 1173 indicated low concentrations of the suppressor (TiDG), of the extractant (MaxCalix), and of the modifier (CS-7SB) in the solvent relative to their nominal values. This analysis confirms a downward trend of these components. No impurities were found in this solvent. The laboratory will continue to monitor the quality of the solvent in particular for any new impurity or degradation of the solvent components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solvent Hold Tank Sample Results for MCU-15-129-130-131: January 2015 Monthly Sample

SRNL received one set of Solvent Hold Tank (SHT) samples (MCU-15-129, MCU-15-130, and MCU-15-131), pulled on 01/25/2015 for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-15-129-130-131 indicated low concentrations of the suppressor (TiDG), of the extractant (MaxCalix), and of the modifier (CS-7SB) in the solvent relative to their nominal values. This analysis confirms a downward trend of these components. No impurities were found in this solvent. The laboratory will continue to monitor the quality of the solvent in particular for any new impurity or degradation of the solvent components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Solvent hold tank sample results for MCU-16-1317-1318-1319. September 2016 monthly sample

Savannah River National Laboratory (SRNL) received one set of Solvent Hold Tank (SHT) samples (MCU-16-1317-1318-1319), pulled on 09/12/2016 for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-16-1317-1318-1319 indicated the Isopar™L concentration is above its nominal level (102%). The extractant (MaxCalix) and the modifier (CS-7SB) are 5% and 10 % below their nominal concentrations. The suppressor (TiDG) is 77% below its nominal concentration. A summary of the concentration of the relevant solvent components is shown below. This analysis confirms the Isopar™ addition to the solvent in August. This analysis also indicates the solvent may require the addition of TiDG, and possibly of modifier to restore them to nominal levels.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Solvent hold tank sample results for MCU-16-1247-1248-1249: August 2016 monthly sample

Savannah River National Laboratory (SRNL) received one set of Solvent Hold Tank (SHT) samples (MCU-16-1247-1248-1249), pulled on 08/22/2016 for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-16-1247-1248-1249 indicated the Isopar™L concentration is above its nominal level (101%). The extractant (MaxCalix) and the modifier (CS-7SB) are 7% and 9 % below their nominal concentrations. The suppressor (TiDG) is 63% below its nominal concentration. A summary of the concentration of the relevant solvent components is shown below.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solvent hold tank sample results for MCU-16-1363-1364-1365: November 2016 monthly sample

Savannah River National Laboratory (SRNL) received one set of three Solvent Hold Tank (SHT) samples (MCU-16-1363-1364-1365), pulled on 11/15/2016 for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-16-1363-1364-1365 indicated the Isopar™L concentration is at its nominal level (100%). The extractant (MaxCalix) and the modifier (CS- 7SB) are 8% and 2 % below their nominal concentrations. The suppressor (TiDG) is 7% below its nominal concentration. A summary of the concentration of the relevant solvent components is shown below.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solvent hold tank sample results for MCU-16-1317-1318-1319: September 2016 monthly sample

Savannah River National Laboratory (SRNL) received one set of three Solvent Hold Tank (SHT) samples (MCU-16-1317-1318-1319), pulled on 09/12/2016 for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-16-1317-1318-1319 indicated the Isopar™L concentration is above its nominal level (102%). The extractant (MaxCalix) and the modifier (CS-7SB) are 5% and 9% below their nominal concentrations. The suppressor (TiDG) is 76% below its nominal concentration. A summary of the concentration of the relevant solvent components is shown below.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗