Theoretical dissociation energies for ionic molecules

Ab initio calculations at the self-consistent-field and singles plus doubles configuration-interaction level are used to determine accurate spectroscopic parameters for most of the alkali and alkaline-earth fluorides, chlorides, oxides, sulfides, hydroxides, and isocyanides. Numerical Hartree-Fock (NHF) calculations are performed on selected systems to ensure that the extended Slater basis sets employed for the diatomic systems are near the Hartree-Fock limit. Extended Gaussian basis sets of at least triple-zeta plus double polarization equality are employed for the triatomic system. With this model, correlation effects are relatively small, but invariably increase the theoretical dissociation energies. The importance of correlating the electrons on both the anion and the metal is discussed. The theoretical dissociation energies are critically compared with the literature to rule out disparate experimental values. Theoretical (sup 2)Pi - (sup 2)Sigma (sup +) energy separations are presented for the alkali oxides and sulfides

On the electron affinity of the oxygen atom

The electron affinity (EA) of oxygen is computed to be 1.287 eV, using 2p electron full configuration-interaction (CI) wave functions expanded in a 6s5p3d2f Slater-type orbital basis. The best complete active space self-consistent field - multireference CI (CASSCF-MRCI) result including only 2p correlation is 1.263 eV. However, inclusion of 2s intrashell and 2s2p intershell correlation increases the computed EA to 1.290 at the CASSCF-MRCI level. At the full CI basis set limit, the 2s contribution to the electron affinity is estimated to be as large as 0.1 eV. This study clearly establishes the synergistic effect between the higher excitations and basis set completeness on the electron affinity when the 2s electrons are correlated

NICMOS Imaging of the Dusty Microjansky Radio Source VLA J123642+621331 at z = 4.424

We present the discovery of a radio galaxy at a likely redshift of z = 4.424 in one of the flanking fields of the Hubble Deep Field. Radio observations with the VLA and MERLIN centered on the HDF yielded a complete sample of microjansky radio sources, of which about 20% have no optical counterpart to I < 25 mag. In this Letter, we address the possible nature of one of these sources, through deep HST NICMOS images in the F110W (J) and F160W (H) filters. VLA J123642+621331 has a single emission line at 6595-A, which we identify with Lyman-alpha at z = 4.424. We argue that this faint (H = 23.9 mag), compact (r = 0.2 arcsec), red (I - K = 2.0) object is most likely a dusty, star-forming galaxy with an embedded active nucleus.Comment: Accepted for publication in Astrophysical Journal Letters. 11 pages, 4 figures, uses aastex v5.0 and psfi

RMS Radio Source Contributions to the Microwave Sky

Cross-correlations of the WMAP full sky K, Ka, Q, V, and W band maps with the 1.4 GHz NVSS source count map and the HEAO I A2 2-10 keV full sky X-ray flux map are used to constrain rms fluctuations due to unresolved microwave sources in the WMAP frequency range. In the Q band (40.7 GHz), a lower limit, taking account of only those fluctuations correlated with the 1.4 GHz radio source counts and X-ray flux, corresponds to an rms Rayleigh-Jeans temperature of ~ 2 microKelvin for a solid angle of one square degree. The correlated fluctuations at the other bands are consistent with a beta = -2.1 +- 0.4 frequency spectrum. Using the rms fluctuations of the X-ray flux and radio source counts, and the cross-correlation of these two quantities as a guide, the above lower limit leads to a plausible estimate of ~ 5 microKelvin for Q-band rms fluctuations in one square degree. This value is similar to that implied by the excess, small angular scale fluctuations observed in the Q band by WMAP, and is consistent with estimates made by extrapolating low-frquency source counts.Comment: 17 pages, 8 figures, submitted to Ap

Delayed collapse of concentrated dispersions flocculated in a secondary minimum

The effect of volume fraction, varied from ca. 0.05 to 0.5 on the rigidity and induction time for collapse are presented. The effect of centrifugal acceleration is examined also. It is argued that scalings of the data are consistent with the idea coming from the LAMPPS simulations of Zia et al. (Journal of Rheology 2014) that coarsening occurs by means of Interfacial diffusion and fluidisation.Comment: An extended abstract of 6 pages with 6 figs. Comments (to RB) are most welcom

Conventional versus highly cross-linked polyethylene in primary total knee replacement : a comparison of revision rates using data from the National Joint Registry for England, Wales, and Northern Ireland

There is evidence to support the use of highly cross-linked polyethylene (HXLPE) in patients undergoing total hip arthroplasty. However, the benefits for those undergoing total knee arthroplasty are uncertain, with conflicting reports based on previous cohort analyses. The purpose of the present study was to compare the revision rates following primary total knee arthroplasty with use of HXLPE as compared with conventional polyethylene (CPE) using data from the National Joint Registry (NJR) for England, Wales and Northern Ireland. We performed a retrospective analysis of primary total knee arthroplasties recorded in the NJR from 2003 to 2014. Cobalt-chromium (CoCr)-CPE and CoCr-HXLPE bearing surfaces were compared using all-cause revision, aseptic revision, and septic revision as end points. Survival analyses were conducted using rates per 100 years observed, Kaplan-Meier survival estimates, and Cox regression hazard ratios (HRs) adjusted for age, sex, American Society of Anesthesiologists (ASA) classification, body mass index (BMI), lead surgeon grade, and implant constraint. Secondary analyses compared the most commonly used HXLPEs (Zimmer Prolong, DePuy XLK, and Stryker X3) against CPE for the 3 most common total knee arthroplasty systems (NexGen, PFC Sigma, and Triathlon). In the present study of 550,658 total knee arthroplasties, the unadjusted aseptic revision rates were significantly lower following procedures performed with CPE (n = 513,744) as compared with those performed with HXLPE total knee replacements (n = 36,914) (0.29 [95% confidence interval (CI), 0.28 to 0.30] compared to 0.38 [95% CI, 0.35 to 0.42], p 35 kg/m, the "second-generation" Stryker X3 HXLPE demonstrated significantly better survival than its respective CPE, with CPE having an HR of 2.6 (95% CI, 1.2 to 5.9) (p = 0.02). Alternative bearings are marketed as having improved wear properties over traditional CoCr-CPE. This registry-based analysis demonstrated no overall survival benefit of HXLPE after a maximum duration of follow-up of 12 years. Because of their increased cost, the routine use of HXLPE bearings may not be justified. However, they may have a role in specific "higher demand" groups such as patients 35 kg/m. Therapeutic Level III. See Instructions for Authors for a complete list of levels of evidence

A novel model of delamination bridging via Z-pins in composite laminates

AbstractA new micro-mechanical model is proposed for describing the bridging actions exerted by through-thickness reinforcement on delaminations in prepreg based composite materials, subjected to a mixed-mode (I–II) loading regime. The model applies to micro-fasteners in the form of brittle fibrous rods (Z-pins) inserted in the through-thickness direction of composite laminates. These are described as Euler–Bernoulli beams inserted in an elastic foundation that represents the embedding composite laminate. Equilibrium equations that relate the delamination opening/sliding displacements to the bridging forces exerted by the Z-pins on the interlaminar crack edges are derived. The Z-pin failure meso-mechanics is explained in terms of the laminate architecture and the delamination mode. The apparent fracture toughness of Z-pinned laminates is obtained from as energy dissipated by the pull out of the through-thickness reinforcement, normalised with respect to a reference area. The model is validated by means of experimental data obtained for single carbon/BMI Z-pins inserted in a quasi-isotropic laminate

RAC: Repository of Antibiotic resistance Cassettes

Antibiotic resistance in bacteria is often due to acquisition of resistance genes associated with different mobile genetic elements. In Gram-negative bacteria, many resistance genes are found as part of small mobile genetic elements called gene cassettes, generally found integrated into larger elements called integrons. Integrons carrying antibiotic resistance gene cassettes are often associated with mobile elements and here are designated ‘mobile resistance integrons’ (MRIs). More than one cassette can be inserted in the same integron to create arrays that contribute to the spread of multi-resistance. In many sequences in databases such as GenBank, only the genes within cassettes, rather than whole cassettes, are annotated and the same gene/cassette may be given different names in different entries, hampering analysis. We have developed the Repository of Antibiotic resistance Cassettes (RAC) website to provide an archive of gene cassettes that includes alternative gene names from multiple nomenclature systems and allows the community to contribute new cassettes. RAC also offers an additional function that allows users to submit sequences containing cassettes or arrays for annotation using the automatic annotation system Attacca. Attacca recognizes features (gene cassettes, integron regions) and identifies cassette arrays as patterns of features and can also distinguish minor cassette variants that may encode different resistance phenotypes (aacA4 cassettes and bla cassettes-encoding β-lactamases). Gaps in annotations are manually reviewed and those found to correspond to novel cassettes are assigned unique names. While there are other websites dedicated to integrons or antibiotic resistance genes, none includes a complete list of antibiotic resistance gene cassettes in MRI or offers consistent annotation and appropriate naming of all of these cassettes in submitted sequences. RAC thus provides a unique resource for researchers, which should reduce confusion and improve the quality of annotations of gene cassettes in integrons associated with antibiotic resistance

Optically Faint Microjansky Radio Sources

We report on the identifications of radio sources from our survey of the Hubble Deep Field and the SSA13 fields, both of which comprise the deepest radio surveys to date at 1.4 GHz and 8.5 GHz respectively. About 80% of the microjansky radio sources are associated with moderate redshift starburst galaxies or AGNs within the I magnitude range of 17 to 24 with a median of I = 22 mag. Thirty-one (20%) of the radio sources are: 1) fainter than $I>$25 mag, with two objects in the HDF $I_{AB}>$28.5, 2) often identified with very red objects $I-K>$4, and 3) not significantly different in radio properties than the brighter objects. We suggest that most of these objects are associated with heavily obscured starburst galaxies with redshifts between 1 and 3. However, other mechanisms are discussed and cannot be ruled out with the present observations.Comment: to appear in Astrophysical Journal Letters, 3 figures, 1 tabl