Fitting EXAFS data using molecular dynamics outputs and a histogram approach

The estimation of metal nanoparticle diameter by analysis of extended x-ray absorption fine structure (EXAFS) data from coordination numbers is nontrivial, particularly for particles <5 nm in diameter, for which the undercoordination of surface atoms becomes an increasingly significant contribution to the average coordination number. These undercoordinated atoms have increased degrees of freedom over those within the core of the particle, which results in an increase in the degree of structural disorder with decreasing particle size. This increase in disorder, however, is not accounted for by the standard means of EXAFS analysis, where each coordination shell is fitted with a single bond length and disorder term. In addition, the surface atoms of nanoparticles have been observed to undergo a greater contraction than those in the core, further increasing the range of bond distances. Failure to account for this structural change results in an increased disorder being measured, and therefore, a lower apparent coordination number and corresponding particle size are found. Here, we employ molecular dynamics (MD) simulations for a range of nanoparticle sizes to determine each of the nearest neighbor bond lengths, which were then binned into a histogram to construct a radial distribution function (RDF). Each bin from the histogram was considered to be a single scattering path and subsequently used in fitting the EXAFS data obtained for a series of carbon-supported platinum nanoparticles. These MD-based fits are compared with those obtained using a standard fitting model using Artemis and the standard model with the inclusion of higher cumulants, which has previously been used to account for the non-Gaussian distribution of neighboring atoms around the absorber. The results from all three fitting methods were converted to particle sizes and compared with those obtained from transmission electron microscopy (TEM) and x-ray diffraction (XRD) measurements. We find that the use of molecular dynamics simulations resulted in an improved fit over both the standard and cumulant models, in terms of both quality of fit and correlation with the known average particle size

Selecting children for head CT following head injury

OBJECTIVE: Indicators for head CT scan defined by the 2007 National Institute for Health and Care Excellence (NICE) guidelines were analysed to identify CT uptake, influential variables and yield. DESIGN: Cross-sectional study. SETTING: Hospital inpatient units: England, Wales, Northern Ireland and the Channel Islands. PATIENTS: Children (3 years were much more likely to have CT than those <3 years (OR 2.35 (95% CI 2.08 to 2.65)). CONCLUSION: Compliance with guidelines and diagnostic yield was variable across age groups, the type of hospital and region where children were admitted. With this pattern of clinical practice the risks of both missing intracranial injury and overuse of CT are considerable

Observation of a narrow structure in p(gamma,K_s)X via interference with phi-meson production

We report observation of a narrow peak structure at ~1.54 GeV with a Gaussian width sigma=6 MeV in the missing of K_s in the reaction gamma+p = pK_sK_L. The observed structure may be due to the interference between a strange (or anti-strange) baryon resonance in the pK_L system and the phi(K_sK_L) photoproduction leading to the same final state. The statistical significance of the observed excess of events estimated as the log likelihood ratio of the resonant signal+background hypothesis and the phi-production based background only hypothesis corresponds to 5.3 sigma.Comment: Accepted for publication in Physical Review C, 9 pages, 11 figures, 1 table added, revise

Unconventional magnetism in all-carbon nanofoam

We report production of nanostructured carbon foam by a high-repetition-rate, high-power laser ablation of glassy carbon in Ar atmosphere. A combination of characterization techniques revealed that the system contains both sp2 and sp3 bonded carbon atoms. The material is a novel form of carbon in which graphite-like sheets fill space at very low density due to strong hyperbolic curvature, as proposed for ?schwarzite?. The foam exhibits ferromagnetic-like behaviour up to 90 K, with a narrow hysteresis curve and a high saturation magnetization. Such magnetic properties are very unusual for a carbon allotrope. Detailed analysis excludes impurities as the origin of the magnetic signal. We postulate that localized unpaired spins occur because of topological and bonding defects associated with the sheet curvature, and that these spins are stabilized due to the steric protection offered by the convoluted sheets.Comment: 14 pages, including 2 tables and 7 figs. Submitted to Phys Rev B 10 September 200

Origin of magnetoelectric behavior in BiFeO3_3

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including strong correlation effect in the calculation. Moreover, the experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction is correctly reproduced. At high pressure we predicted a pressure-induced structural transition and the total energy calculations at expanded lattice show two lower energy ferroelectric phases, closer in energy to the ground state phase. Band-structure calculations show that BiFeO$_3$ will be an insulator in A- and G-type antiferromagnetic phases and a metal in other magnetic configurations. Chemical bonding in BiFeO$_3$ has been analyzed using various tools and electron localization function analysis shows that stereochemically active lone-pair electrons at the Bi sites are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization (88.7 $\mu$C/cm$^{2}$) is predicted in accordance with recent experimental findings. The net polarization is found to mainly ($>$ 98%) originate from Bi atoms. Moreover the large scatter in experimentally reported polarization values is due to the large anisotropy in the spontaneous polarization.Comment: 19 pages, 12 figures, 4 table

Returning children home from care: What can be learned from local authority data?

International Human Rights and child rights conventions as well as U.K. wide legislation and guidance require that children in care should be returned home to one or both parents wherever possible. Reunification with parents is the most common route out of care, but rates of re‐entry are often higher than for other exit routes. This study used 8 years of administrative data (on 2,208 care entrants), collected by one large English local authority, to examine how many children were returned home and to explore factors associated with stable reunification (not re‐entering care for at least 2 years). One‐third of children (36%) had been reunified, with adolescent entrants being the most likely age group to return home. Three quarters (75%) of reunified children had a stable reunification. In a fully adjusted regression model, age at entry, being on a care order prior to return home, staying longer in care, being of minority ethnicity, and having fewer placements in care were all significant in predicting chances of stable reunification. The results underline the importance of properly resourcing reunification services. The methods demonstrate the value to local authorities of analysing their own data longitudinally to understand the care pathways for children they look after

Experimental and computational characterization of a modified GEC cell for dusty plasma experiments

A self-consistent fluid model developed for simulations of micro- gravity dusty plasma experiments has for the first time been used to model asymmetric dusty plasma experiments in a modified GEC reference cell with gravity. The numerical results are directly compared with experimental data and the experimentally determined dependence of global discharge parameters on the applied driving potential and neutral gas pressure is found to be well matched by the model. The local profiles important for dust particle transport are studied and compared with experimentally determined profiles. The radial forces in the midplane are presented for the different discharge settings. The differences between the results obtained in the modified GEC cell and the results first reported for the original GEC reference cell are pointed out

Data Analysis Techniques, Differential Cross Sections, and Spin Density Matrix Elements for the Reaction p → Φp

High-statistics measurements of differential cross sections and spin density matrix elements for the reaction γp→ϕp have been made using the CLAS detector at Jefferson Lab. We cover center-of-mass energies (√s) from 1.97 to 2.84 GeV, with an extensive coverage in the ϕ production angle. The high statistics of the data sample made it necessary to carefully account for the interplay between the ϕ natural lineshape and effects of the detector resolution, that are found to be comparable in magnitude. We study both the charged- (ϕ→K+K−) and neutral- (ϕ→K0SK0L) K→K decay modes of the ϕ. Further, for the charged mode, we differentiate between the cases where the final K− track is directly detected or its momentum reconstructed as the total missing momentum in the event. The two charged-mode topologies and the neutral-mode have different resolutions and are calibrated against each other. Extensive usage is made of kinematic fitting to improve the reconstructed ϕ mass resolution. Our final results are reported in 10- and mostly 30-MeV-wide √s bins for the charged- and the neutral-modes, respectively. Possible effects from K+Λ∗ channels with pK→K final states are discussed. These present results constitute the most precise and extensive ϕ photoproduction measurements to date and in conjunction with the ω photoproduction results recently published by CLAS, will greatly improve our understanding of low energy vector meson photoproduction

Herschel Multitiered Extragalactic Survey: clusters of dusty galaxies uncovered by Herschel and Planck

The potential for Planck to detect clusters of dusty, star-forming galaxies at z > 1 is tested by examining the Herschel-SPIRE images of Planck Early Release Compact Source Catalog sources lying in fields observed by the Herschel Multitiered Extragalactic Survey. Of the 16 Planck sources that lie in the ∼90 sq. deg. examined, we find that 12 are associated with single bright Herschel sources. The remaining four are associated with overdensities of Herschel sources, making them candidate clusters of dusty, star-forming galaxies. We use complementary optical/near-IR data for these ‘clumps’ to test this idea, and find evidence for the presence of galaxy clusters in all four cases. We use photometric redshifts and red sequence galaxies to estimate the redshifts of these clusters, finding that they range from 0.8 to 2.3. These redshifts imply that the Herschel sources in these clusters, which contribute to the detected Planck flux, are forming stars very rapidly, with typical total cluster star formation rates >1000M ? yr −1 . The high-redshift clusters discovered in these observations are used to constrain the epoch of cluster galaxy formation, finding that the galaxies in our clusters are 1–1.5 Gyr old at z ∼ 1–2. Prospects for the discovery of further clusters of dusty galaxies are discussed, using not only all sky Planck surveys, but also deeper, smaller area, Herschel surveys

Evaluational adjectives

This paper demarcates a theoretically interesting class of "evaluational adjectives." This class includes predicates expressing various kinds of normative and epistemic evaluation, such as predicates of personal taste, aesthetic adjectives, moral adjectives, and epistemic adjectives, among others. Evaluational adjectives are distinguished, empirically, in exhibiting phenomena such as discourse-oriented use, felicitous embedding under the attitude verb `find', and sorites-susceptibility in the comparative form. A unified degree-based semantics is developed: What distinguishes evaluational adjectives, semantically, is that they denote context-dependent measure functions ("evaluational perspectives")—context-dependent mappings to degrees of taste, beauty, probability, etc., depending on the adjective. This perspective-sensitivity characterizing the class of evaluational adjectives cannot be assimilated to vagueness, sensitivity to an experiencer argument, or multidimensionality; and it cannot be demarcated in terms of pretheoretic notions of subjectivity, common in the literature. I propose that certain diagnostics for "subjective" expressions be analyzed instead in terms of a precisely specified kind of discourse-oriented use of context-sensitive language. I close by applying the account to `find x PRED' ascriptions