Electronic band structure, Fermi surface, and elastic properties of new 4.2K superconductor SrPtAs from first-principles calculations

The hexagonal phase SrPtAs (s.g. P6/mmm; #194) with a honeycomb lattice structure very recently was declared as a new low-temperature (TC ~ 4.2K) superconductor. Here by means of first-principles calculations the optimized structural parameters, electronic bands, Fermi surface, total and partial densities of states, inter-atomic bonding picture, independent elastic constants, bulk and shear moduli for SrPtAs were obtained for the first time and analyzed in comparison with the related layered superconductor SrPt2As2.Comment: 8 pages, 4 figure

FOULING DURING THE USE OF ‘FRESH’ WATER AS COOLANT- THE DEVELOPMENT OF A ‘USER GUIDE’

IHS ESDU recently published its latest ‘User Guide’ to fouling in heat exchange systems, for systems with fresh water as the coolant. ESDU 07006 [1] is the third in a group, following the development of the Crude Oil Fouling User Guide [2] issued in 2000 and the Seawater Fouling User Guide [3] issued in 2004. ESDU 07006 was developed by IHS ESDU over a period of five years under the guidance of the Oil Industry Fouling Working Party, a collaborative team of oil refiners, heat transfer equipment and services suppliers and Universities. It provides designers and operators of cooling water facilities with a practical source of guidance on the occurrence, the mechanisms and the mitigation of fresh water fouling in these systems. IHS ESDU’s Oil Industry Fouling Working Party was formed in recognition of the huge economic and environmental importance of heat exchanger fouling and the potential benefits that can accrue from better understanding of mitigation strategies. Work is now underway on reboiler and FCCU fouling. The development of the User Guide ESDU 07006 is discussed in this paper and its technical content is summarized

Three-coordinate iron(II) expanded ring N-heterocyclic carbene complexes

A sterically demanding seven-membered expanded ring N-heterocyclic carbene (NHC) ligand allows access to rare examples of three-coordinate iron(II)-NHC complexes incorporating only halide coligands of the general formula [Fe(NHC)X 2 ] (NHC = 7-DiPP; X = Br (1) Cl (2)). Reducing the steric influence of the ancillary NHC ligand through modulation of the N-aryl substituents leads to either four- or three-coordinate complexes of the general formula [Fe(NHC)Br 2 (THF)] (3) or [Fe(NHC)Br 2 ] (4) (NHC = 7-Mes), dependent upon the solvent of recrystallization. The further reduction of NHC steric influence results in four-coordinate geometries at iron in the form of the dimeric species [Fe(NHC)Br(μ-Br)] 2 (5) or [Fe(NHC)Br 2 (THF)] (6) (NHC = SDiPP), again dependent upon the solvent of recrystallization. Compounds 1-6 have been analyzed by 1 H NMR spectroscopy, X-ray crystallography, elemental microanalysis, Mössbauer spectroscopy (for 1 and 3-5), and Evans method magnetic susceptibility. In addition to these measurements the three-coordinate species 1 and 4 have been further analyzed by SQUID magnetometry and CASSCF calculations, which show significant magnetic anisotropy that is extremely sensitive to the coordination geometry

Serving GODAE Data and Products to the Ocean Community

The Global Ocean Data Assimilation Experiment (GODAE [http:// www.godae.org]) has spanned a decade of rapid technological development. The ever-increasing volume and diversity of oceanographic data produced by in situ instruments, remote-sensing platforms, and computer simulations have driven the development of a number of innovative technologies that are essential for connecting scientists with the data that they need. This paper gives an overview of the technologies that have been developed and applied in the course of GODAE, which now provide users of oceanographic data with the capability to discover, evaluate, visualize, download, and analyze data from all over the world. The key to this capability is the ability to reduce the inherent complexity of oceanographic data by providing a consistent, harmonized view of the various data products. The challenges of data serving have been addressed over the last 10 years through the cooperative skills and energies of many individuals

A Bayesian method for microseismic source inversion

Earthquake source inversion is highly dependent on location determination and velocity models. Uncertainties in both the model parameters and the observations need to be rigorously incorporated into an inversion approach. Here, we show a probabilistic Bayesian method that allows formal inclusion of the uncertainties in the moment tensor inversion. This method allows the combination of different sets of far-field observations, such as P-wave and S-wave polarities and amplitude ratios, into one inversion. Additional observations can be included by deriving a suitable likelihood function from the uncertainties. This inversion produces samples from the source posterior probability distribution, including a best-fitting solution for the source mechanism and associated probability. The inversion can be constrained to the double-couple space or allowed to explore the gamut of moment tensor solutions, allowing volumetric and other non-double-couple components. The posterior probability of the double-couple and full moment tensor source models can be evaluated from the Bayesian evidence, using samples from the likelihood distributions for the two source models, producing an estimate of whether or not a source is double-couple. Such an approach is ideally suited to microseismic studies where there are many sources of uncertainty and it is often difficult to produce reliability estimates of the source mechanism, although this can be true of many other cases. Using full-waveform synthetic seismograms, we also show the effects of noise, location, network distribution and velocity model uncertainty on the source probability density function. The noise has the largest effect on the results, especially as it can affect other parts of the event processing. This uncertainty can lead to erroneous non-double-couple source probability distributions, even when no other uncertainties exist. Although including amplitude ratios can improve the constraint on the source probability distribution, the measurements are often systematically affected by noise, leading to deviation from their noise-free true values and consequently adversely affecting the source probability distribution, especially for the full moment tensor model. As an example of the application of this method, four events from the Krafla volcano in Iceland are inverted, which show clear differentiation between non-double-couple and double-couple sources, reflected in the posterior probability distributions for the source models

Automatic Bayesian polarity determination

The polarity of the first motion of a seismic signal from an earthquake is an important constraint in earthquake source inversion. Microseismic events often have low signal-to-noise ratios, which may lead to difficulties estimating the correct first-motion polarities of the arrivals. This paper describes a probabilistic approach to polarity picking that can be both automated and combined with manual picking. This approach includes a quantitative estimate of the uncertainty of the polarity, improving calculation of the polarity probability density function for source inversion. It is sufficiently fast to be incorporated into an automatic processing workflow. When used in source inversion, the results are consistent with those from manual observations. In some cases, they produce a clearer constraint on the range of high-probability source mechanisms, and are better constrained than source mechanisms determined using a uniform probability of an incorrect polarity pick

Systematic search for low-enthalpy sp3 carbon using evolutionary metadynamics

We present a systematic search for low-energy metastable superhard carbon allotropes by using the recently developed evolutionary metadynamics technique. It is known that cold compression of graphite produces an allotrope at 15-20 GPa. Here we look for all low-enthalpy structures accessible from graphite. Starting from 2H- or 3R-graphite and applying the pressure of 20 GPa, a large variety of intermediate $sp^3$ carbon allotropes were observed in evolutionary metadynamics simulation. Our calculation not only found all the previous proposed candidates for `superhard graphite', but also predicted two allotropes (\emph{X}-carbon and \emph{Y}-carbon) showing novel 5+7 and 4+8 topologies. These superhard carbon allotropes can be classified into five families based on 6 (diamond/lonsdaleite), 5+7 (\emph{M/W}-carbon), 5+7 (\emph{X}-carbon), 4+8 (bct C$_4$), and 4+8 (\emph{Y}-carbon) topologies. This study shows evolutionary metadynamics is a powerful approach both to find the global minima and systematically search for low-energy metastable phases reachable from given starting materials.Comment: 6 pages, 7 figure

Effect of the cation structure on the properties of homobaric imidazolium ionic liquids

In this work we investigate the structure–property relationships in a series of alkylimidazolium ionic liquids with almost identical molecular weight. Using a combination of theoretical calculations and experimental measurements, we have shown that re-arranging the alkyl side chain or adding functional groups results in quite distinct features in the resultant ILs. The synthesised ILs, although structurally very similar, cover a wide spectrum of properties ranging from highly fluid, glass forming liquids to high melting point crystalline salts. Theoretical ab initio calculations provide insight on minimum energy orientations for the cations, which then are compared to experimental X-ray crystallography measurements to extract information on hydrogen bonding and to verify our understanding of the studied structures. Molecular dynamics simulations of the simplest (core) ionic liquids are used in order to help us interpret our experimental results and understand better why methylation of C2 position of the imidazolium ring results in ILs with such different properties compared to their non-methylated analogues

The Challenges of Multimorbidity from the Patient Perspective

BACKGROUND Although multiple co-occurring chronic illnesses within the same individual are increasingly common, few studies have examined the challenges of multimorbidity from the patient perspective. OBJECTIVE The aim of this study is to examine the self-management learning needs and willingness to see non-physician providers of patients with multimorbidity compared to patients with single chronic illnesses. DESIGN. This research is designed as a cross-sectional survey. PARTICIPANTS Based upon ICD-9 codes, patients from a single VHA healthcare system were stratified into multimorbidity clusters or groups with a single chronic illness from the corresponding cluster. Nonproportional sampling was used to randomly select 720 patients. MEASUREMENTS Demographic characteristics, functional status, number of contacts with healthcare providers, components of primary care, self-management learning needs, and willingness to see nonphysician providers. RESULTS Four hundred twenty-two patients returned surveys. A higher percentage of multimorbidity patients compared to single morbidity patients were "definitely" willing to learn all 22 self-management skills, of these only 2 were not significant. Compared to patients with single morbidity, a significantly higher percentage of patients with multimorbidity also reported that they were "definitely" willing to see 6 of 11 non-physician healthcare providers. CONCLUSIONS Self-management learning needs of multimorbidity patients are extensive, and their preferences are consistent with team-based primary care. Alternative methods of providing support and chronic illness care may be needed to meet the needs of these complex patients.US Department of Veterans Affairs (01-110, 02-197); Agency for Healthcare Research and Quality (K08 HS013008-02

Breaking quantum linearity: constraints from human perception and cosmological implications

Resolving the tension between quantum superpositions and the uniqueness of the classical world is a major open problem. One possibility, which is extensively explored both theoretically and experimentally, is that quantum linearity breaks above a given scale. Theoretically, this possibility is predicted by collapse models. They provide quantitative information on where violations of the superposition principle become manifest. Here we show that the lower bound on the collapse parameter lambda, coming from the analysis of the human visual process, is ~ 7 +/- 2 orders of magnitude stronger than the original bound, in agreement with more recent analysis. This implies that the collapse becomes effective with systems containing ~ 10^4 - 10^5 nucleons, and thus falls within the range of testability with present-day technology. We also compare the spectrum of the collapsing field with those of known cosmological fields, showing that a typical cosmological random field can yield an efficient wave function collapse.Comment: 13 pages, LaTeX, 3 figure