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At least 721 records · Page 40

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.

58 GEOSCIENCES↗

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.

alder↗

Transparent Conducting Oxides for Photovoltaics: Manipulation of Fermi Level, Work Function and Energy Band Alignment

Doping limits, band gaps, work functions and energy band alignments of undoped and donor-doped transparent conducting oxides ZnO, In{sub 2}O{sub 3}, and SnO{sub 2} as accessed by X-ray and ultraviolet photoelectron spectroscopy (XPS/UPS) are summarized and compared. The presented collection provides an extensive data set of technologically relevant electronic properties of photovoltaic transparent electrode materials and illustrates how these relate to the underlying defect chemistry, the dependence of surface dipoles on crystallographic orientation and/or surface termination, and Fermi level pinning.

14 SOLAR ENERGY↗

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.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Metallic behavior and negative differential resistance properties of (InAs){sub n} (n = 2 − 4) molecule cluster junctions via a combined non–equilibrium Green's function and density functional theory study

In this present work, the geometric structures and electronic transport properties of (InAs){sub n} (n = 2, 3, 4) molecule cluster junctions are comparatively investigated using NEGF combined with DFT. Results indicate that all (InAs){sub n} molecule cluster junctions present metallic behavior at the low applied biases ([−2V, 2V]), while NDR appears at a certain high bias range. Our calculation shows that the current of (InAs){sub 4} molecule cluster–based junction is almost the largest at any bias. The mechanisms of the current–voltage characteristics of all the three molecule cluster junctions are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Phase space effects on fast ion distribution function modeling in tokamaks

Integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities, ad-hoc models can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. The kick model implemented in the tokamak transport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Reversible Electrocatalytic Production and Oxidation of Hydrogen at Low Overpotentials by a Functional Hydrogenase Mimic

A new bis(diphosphine) nickel(II) complex, [Ni(PPh2NR2)2](BF4)2, 1, (R = CH2CH2OCH3) is described. A {Delta}G{sup o} of 0.84 kcal/mol{sup -1} for hydrogen addition for this complex was calculated from the experimentally determined equilibrium constant. This complex displays reversible electrocatalytic activity for hydrogen production and oxidation at low overpotentials, a characteristic most commonly associated with hydrogenase enzymes.

08 HYDROGEN↗

Structural and Functional Studies of Fatty Acyl Adenylate Ligases from E. coli and L. pneumophila

Fatty acyl-AMP ligase (FAAL) is a new member of a family of adenylate-forming enzymes that were recently discovered in Mycobacterium tuberculosis. They are similar in sequence to fatty acyl-coenzyme A (CoA) ligases (FACLs). However, while FACLs perform a two-step catalytic reaction, AMP ligation followed by CoA ligation using ATP and CoA as cofactors, FAALs produce only the acyl adenylate and are unable to perform the second step. We report X-ray crystal structures of full-length FAAL from Escherichia coli (EcFAAL) and FAAL from Legionella pneumophila (LpFAAL) bound to acyl adenylate, determined at resolution limits of 3.0 and 1.85 {angstrom}, respectively. The structures share a larger N-terminal domain and a smaller C-terminal domain, which together resemble the previously determined structures of FAAL and FACL proteins. Our two structures occur in quite different conformations. EcFAAL adopts the adenylate-forming conformation typical of FACLs, whereas LpFAAL exhibits a unique intermediate conformation. Both EcFAAL and LpFAAL have insertion motifs that distinguish them from the FACLs. Structures of EcFAAL and LpFAAL reveal detailed interactions between this insertion motif and the interdomain hinge region and with the C-terminal domain. We suggest that the insertion motifs support sufficient interdomain motions to allow substrate binding and product release during acyl adenylate formation, but they preclude CoA binding, thereby preventing CoA ligation.

59 BASIC BIOLOGICAL SCIENCES↗

The function of Sn(II)-apatite as a Tc immobilizing agent

Technetium-99 is a radioactive contaminant of high concern at many nuclear waste storage sites. At the U.S. Department of Energy Hanford Site, 99Tc is a component of low-activity waste (LAW) fractions of the nuclear tank waste, which are highly caustic, high ionic strength and have high concentrations of chromate. Removal of 99Tc from LAW streams would greatly benefit the site remediation process. In this study, we investigated the removal of 99Tc(VII), as pertechnetate, from deionized water (DIW) and a LAW simulant using two solid sorbents, tin (II) apatite (Sn-A) and SnCl2 through batch sorption testing and solid phase characterization. Sn-A showed higher levels of removal of Tc from both DIW and LAW simulant compared with the SnCl2. Scanning electron microscopy/energy dispersive X-ray spectroscopy (SEM/XEDS) and X-ray adsorption spectroscopy (XAS) of Sn-A following batch experiments in DIW showed that TcO4- is reduced to Tc(IV) on the Sn-A surface with no incorporation into the lattice structure of Sn-A. The performance of Sn-A in the LAW simulant was lowered due to a combined effect of the high alkalinity, which lead to an increased dissolution of Sn from the Sn-A, and a preference for the reduction of Cr(VI) over Tc(VII).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Absolute dosimetric characterization of Gafchromic EBT3 and HDv2 films using commercial flat-bed scanners and evaluation of the scanner response function variability

Radiochromic films (RCF) are commonly used in dosimetry for a wide range of radiation sources (electrons, protons, and photons) for medical, industrial, and scientific applications. They are multi-layered, which includes plastic substrate layers and sensitive layers that incorporate a radiation-sensitive dye. Quantitative dose can be retrieved by digitizing the film, provided that a prior calibration exists. Here, to calibrate the newly developed EBT3 and HDv2 RCFs from Gafchromic™, we used the Stanford Medical LINAC to deposit in the films various doses of 10 MeV photons, and by scanning the films using three independent EPSON Precision 2450 scanners, three independent EPSON V750 scanners, and two independent EPSON 11000XL scanners. The films were scanned in separate RGB channels, as well as in black and white, and film orientation was varied. We found that the green channel of the RGB scan and the grayscale channel are in fact quite consistent over the different models of the scanner, although this comes at the cost of a reduction in sensitivity (by a factor ∼2.5 compared to the red channel). To allow any user to extend the absolute calibration reported here to any other scanner, we furthermore provide a calibration curve of the EPSON 2450 scanner based on absolutely calibrated, commercially available, optical density filters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Density Functional Theory in Surface Chemistry and Catalysis

Recent advances in the understanding of reactivity trends for chemistry at transition metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. Current status of the field is discussed with an emphasis on the role of coupling between theory and experiment and future challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Connecting dark matter annihilation to the vertex functions of Standard Model fermions

We consider here scenarios in which dark matter is a Majorana fermion which couples to Standard Model fermions through the exchange of charged mediating particles. The matrix elements for various dark matter annihilation processes are then related to one-loop corrections to the fermion-photon vertex, where dark matter and the charged mediators run in the loop. In particular, in the limit where Standard Model fermion helicity mixing is suppressed, the cross section for dark matter annihilation to various final states is related to corrections to the Standard Model fermion charge form factor. These corrections can be extracted in a gauge-invariant manner from collider cross sections. While current measurements from colliders are not precise enough to provide useful constraints on dark matter annihilation, improved measurements at future experiments, such as the International Linear Collider, could improve these constraints by several orders of magnitude, allowing them to surpass the limits obtainable by direct observation

79 ASTRONOMY AND ASTROPHYSICS↗