OPserver: interactive online-computations of opacities and radiative accelerations

Codes to compute mean opacities and radiative accelerations for arbitrary chemical mixtures using the Opacity Project recently revised data have been restructured in a client--server architecture and transcribed as a subroutine library. This implementation increases efficiency in stellar modelling where element stratification due to diffusion processes is depth dependent, and thus requires repeated fast opacity reestimates. Three user modes are provided to fit different computing environments, namely a web browser, a local workstation and a distributed grid.Comment: 5 pages, 1 figur

Proton location in acid⋯pyridine hydrogen bonds of multi-component crystals

YesThe design of new functional crystalline materials requires an understanding of the factors that control salt and co-crystal formation. These states often only differ in the location of the proton and are influenced by chemical and crystallographic factors. The interaction between a carboxylic acid and a pyridine is a frequently used supramolecular synthon in crystal engineering which can exist as either a co-crystal (CO2H⋯N) or salt (CO2−⋯HN+). The results of a Cambridge Structure Database search indicate that the nature of the functional groups on the pyridine play a stronger role in selection of the phase than those of the acid. However, the nature of the local hydrogen bonding of the interaction also adjusts the potential for proton transfer. This was demonstrated by ab initio modelling of the energy landscape for binary and ternary co-crystals by inclusion of varying components of the local environment

Winter foraging ecology of moose in the Tanana Flats and Alaska Range foothills

Thesis (M.S.) University of Alaska Fairbanks, 2002I studied woody browse distribution, production, removal, species composition, twig size, moose diets, and predicted daily intake of resident and migratory moose in the Tanana Flats and adjacent Alaska Range Foothills, Alaska, 1999-2000. Density of moose in these areas was high (1.1 moose/km²). Moose were experiencing density-dependent effects on reproduction and growth, exhibited by low adult twinning rate (6%) and absence of pregnant yearlings, yet 17.5 kg higher 10-month-old calf body weights in the migratory segment. Of all willow, poplar, and paper birch plants sampled, 74% had a broomed architecture, which I attributed to heavy use by moose. Using a model of daily moose intake based on bite mass and bite density, I estimated that 1) migratory moose met expected intake during winter while intake of resident moose was marginal, 2) moose could not meet their expected daily intake with the mean twig dry mass (0.26 g) remaining unbrowsed at end of winter, and 3) higher predicted intake by migratory moose than resident moose was consistent with their higher 10-month-old calf weights

Universal amplitude ratios and Coxeter geometry in the dilute A model

The leading excitations of the dilute $A_L$ model in regime 2 are considered using analytic arguments. The model can be identified with the integrable $\phi_{1,2}$ perturbation of the unitary minimal series $M_{L,L+1}$. It is demonstrated that the excitation spectrum of the transfer matrix satisfies the same functional equations in terms of elliptic functions as the exact S-matrices of the $\phi_{1,2}$ perturbation do in terms of trigonometric functions. In particular, the bootstrap equation corresponding to a self-fusing process is recovered. For the special cases $L=3,4,6$ corresponding to the Ising model in a magnetic field, and the leading thermal perturbations of the tricritical Ising and three-state Potts model, as well as for the unrestricted model, $L=\infty$, we relate the structure of the Bethe roots to the Lie algebras $E_{8,7,6}$ and $D_4$ using Coxeter geometry. In these cases Coxeter geometry also allows for a single formula in generic Lie algebraic terms describing all four cases. For general $L$ we calculate the spectral gaps associated with the leading excitation which allows us to compute universal amplitude ratios characteristic of the universality class. The ratios are of field theoretic importance as they enter the bulk vacuum expectation value of the energy momentum tensor associated with the corresponding integrable quantum field theories.Comment: 32 pages (tcilatex

Closed-form solutions of the Schroedinger equation for a class of smoothed Coulomb potentials

An infinite family of closed-form solutions is exhibited for the Schroedinger equation for the potential $V(r) = -Z/\sqrt{|r|^{2} + a^{2}}$. Evidence is presented for an approximate dynamical symmetry for large values of the angular momentum $l$.Comment: 13 pages LaTeX, uses included Institute of Physics style files, 3 PostScript figures. In press at J. Phys. B: At. Mol. Opt. Phys. (1997

Updated opacities from the opacity project

Using the code autostructure, extensive calculations of inner-shell atomic data have been made for the chemical elements He, C, N, O, Ne, Na, Mg, Al, Si, S, Ar, Ca, Cr, Mn, Fe and Ni. The results are used to obtain updated opacities from the Opacity Project (OP). A number of other improvements on earlier work have also been included. Rosseland-mean opacities from the OP are compared with those from OPAL. Differences of 5-10 per cent occur. The OP gives the 'Z-bump', at log(T) 5.2, to be shifted to slightly higher temperatures. The opacities from the OP, as functions of temperature and density, are smoother than those from OPAL. The accuracy of the integrations used to obtain mean opacities can depend on the frequency mesh used. Tests involving variation of the numbers of frequency points show that for typical chemical mixtures the OP integrations are numerically correct to within 0.1 per cent. The accuracy of the interpolations used to obtain mean opacities for any required values of temperature and density depends on the temperature-density meshes used. Extensive tests show that, for all cases of practical interest, the OP interpolations give results correct to better than 1 per cent. Prior to a number of recent investigations which have indicated a need for downward revisions in the solar abundances of oxygen and other elements, there was good agreement between properties of the Sun deduced from helioseismology and from stellar evolution models calculated using OPAL opacities. The revisions destroy that agreement. In a recent paper, Bahcall et al. argue that the agreement would be restored if opacities for the regions of the Sun with 2 × 106T 5 × 106 K (0.7-0.4 R) were larger than those given by OPAL by about 10 per cent. In the region concerned, the present results from the OP do not differ from those of OPAL by more than 2.5 per cent

Restrictive antibiotic stewardship associated with reduced hospital mortality in gram-negative infection

Introduction: Antimicrobial stewardship has an important role in the control of Clostridium difficile infection (CDI) and antibiotic resistance. An important component of UK stewardship interventions is the restriction of broad-spectrum beta-lactam antibiotics and promotion of agents associated with a lower risk of CDI such as gentamicin. Whilst the introduction of restrictive antibiotic guidance has been associated with improvements in CDI and antimicrobial resistance evidence of the effect on outcome following severe infection is lacking. Methods: In 2008, Glasgow hospitals introduced a restrictive antibiotic guideline. A retrospective before/after study assessed outcome following gram-negative bacteraemia in the 2-year period around implementation. Results: Introduction of restrictive antibiotic guidelines was associated with a reduction in utilisation of ceftriaxone and co-amoxiclav and an increase in amoxicillin and gentamicin. 1593 episodes of bacteraemia were included in the study. The mortality over 1 year following gram-negative bacteraemia was lower in the period following guideline implementation (RR 0.852, P = 0.045). There was no evidence of a difference in secondary outcomes including ITU admission, length of stay, readmission, recurrence of bacteraemia and need for renal replacement therapy. There was a fall in CDI (RR 0.571, P = 0.014) and a reduction in bacterial resistance to ceftriaxone and co-amoxiclav but no evidence of an increase in gentamicin resistance after guideline implementation. Conclusion: Restrictive antibiotic guidelines were associated with a reduction in CDI and bacterial resistance but no evidence of adverse outcomes following gram-negative bacteraemia. There was a small reduction in one year mortality

Risk factors for failure of outpatient parenteral antibiotic therapy (OPAT) in infective endocarditis

Objectives: To identify risk factors for failure of outpatient antibiotic therapy (OPAT) in infective endocarditis (IE). Patients and methods: We identified IE cases managed at a single centre over 12 years from a prospectively maintained database. ‘OPAT failure’ was defined as unplanned readmission or antibiotic switch due to adverse drug reaction or antibiotic resistance. We analysed patient and disease-related risk factors for OPAT failure by univariate and multivariate logistic regression. We also retrospectively collected follow-up data on adverse disease outcome (defined as IE-related death or relapse) and performed Kaplan–Meier survival analysis up to 36 months following OPAT. Results: We identified 80 episodes of OPAT in IE. Failure occurred in 25/80 episodes (31.3%). On multivariate analysis, cardiac or renal failure [pooled OR 7.39 (95% CI 1.84–29.66), P = 0.005] and teicoplanin therapy [OR 8.69 (95% CI 2.01–37.47), P = 0.004] were independently associated with increased OPAT failure. OPAT failure with teicoplanin occurred despite therapeutic plasma levels. OPAT failure predicted adverse disease outcome up to 36 months (P = 0.016 log-rank test). Conclusions: These data caution against selecting patients with endocarditis for OPAT in the presence of cardiac or renal failure and suggest teicoplanin therapy may be associated with suboptimal OPAT outcomes. Alternative regimens to teicoplanin in the OPAT setting should be further investigated

Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption

In this paper we present results from the molecular simulation of water adsorption in slit-shaped activated carbon pores. We calculate adsorption isotherms by grand canonical Monte Carlo (GCMC) simulation, Henry's constants by Monte Carlo integration, and vapor-liquid equilibrium data by the gauge-cell Monte Carlo method, to investigate the chemical heterogeneity of activated carbon adsorbents. Several types of polar oxygen-containing sites are placed on the surface of the carbon with different densities and local distributions, in order to determine the individual effects of each of these factors on the adsorption of water. Our results confirm the role of surface sites in the enhancement of water adsorption, Furthermore, we show that the local distribution of these sites has a strong effect on low-pressure adsorption, while the overall site density affects mainly the vapor-liquid phase transition. The type of oxygen-containing group is shown not to be of critical importance, since more complex groups can effectively be represented by simpler sites. This study forms the basis for the development of a model for activated carbon that is able to represent the chemical heterogeneity of this type of material

Near-Infrared Spectroscopy of 0.4<z<1.0 CFRS Galaxies: Oxygen Abundances, SFRs and Dust

Using new J-band VLT-ISAAC and Keck-NIRSPEC spectroscopy, we have measured Halpha and [NII] line fluxes for 0.47<z<0.92 CFRS galaxies which have [OII], Hbeta and [OIII]a line fluxes available from optical spectroscopy, to investigate how the properties of the star forming gas in galaxies evolve with redshift. We derive the extinction and oxygen abundances for the sample using a method based on a set of ionisation parameter and oxygen abundance diagnostics, simultaneously fitting the [OII], Hbeta,[OIII], Halpha, and [NII] line fluxes. The individual reddening measurements allow us to accurately correct the Halpha-based star formation rate (SFR) estimates for extinction. Our most salient conclusions are: a) in all 30 CFRS galaxies the source of gas ionisation is not due to AGN activity; b) we find a range of 0<AV<3, suggesting that it is important to determine the extinction for every single galaxy in order to reliably measure SFRs and oxygen abundances in high redshift galaxies; c) high values of [NII]/Halpha >0.1 for most (but not all) of the CFRS galaxies indicate that they lie on the high-metallicity branch of the R23 calibration; d) about one third of the 0.47<z<0.92 CFRS galaxies in our sample have lower metallicities than local galaxies with similar luminosities and star formation rates; e) comparison with a chemical evolution model indicates that these low metallicity galaxies are unlikely to be the progenitors of metal-poor dwarf galaxies at z~0.Comment: Accepted for publication in the Astrophysical Journa