A comparative study of CO adsorption on flat, stepped and kinked Au surfaces using density functional theory

Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher binding energies. We find trends in adsorption energies to be similar to those reported in experiments and calculations for other metal surfaces. The (532) surface provides insights into these trends because of the availability of a large number of kink sites which naturally have the lowest coordination (6). We also find that, for all surfaces, an increase in CO coverage triggers a decrease in the adsorption energy. Changes in the work-function upon CO adsorption, as well as the frequencies of the CO vibrational modes are calculated, and their coverage dependence is reported.Comment: 18 pages, 4 figure

Thin NaCl films on silver (001): island growth and work function

The surface work function (WF) and substrate temperature dependence of the NaCl thin-film growth on Ag(001) have been studied by noncontact atomic force microscopy and Kelvin probe force microscopy. In the sub-monolayer range, the NaCl film is composed of large crystalline islands, which decrease in density and increase in size with increasing temperature during deposition. Each island is composed of a large base island 2 monolayers (ML) thick (for T > 343 K), which collects impinging NaCl molecules that form ad-islands on top. Kelvin probe force microscopy (KPFM) measurements show a reduction of the silver WF by $\Delta \varphi =\varphi _{\mathrm {Ag}}-\varphi _{\mathrm {NaCl/Ag}}=0.69\pm 0.03\, \mathrm {eV}$ with no dependence on the film thickness (1–6 ML), in agreement with recent theoretical calculations. The previously observed nanometer-sized moiré pattern on islands that are 45° rotated with respect to the silver lattice could be observed in the scanning tunneling microscopy mode. However, no contrast could be obtained in KPFM images

Chemical Identification of Ions in Doped NaCl by Scanning Force Microscopy

A quantitative comparison between experiment and theory is presented, which shows that all ions of the Suzuki structure on (001) surfaces of Mg2+ or Cd2+ doped NaCl crystals can be identified despite the tip-surface distance, differences in impurity chemistry, and surface termination. The identification can be used to calibrate the potential of the tip's last atom, and it is proposed to use these surfaces for better characterization of deposited nano-objects.Peer reviewe

Novel phylogenetic algorithm to monitor human tropism in Egyptian H5N1-HPAIV reveals evolution toward efficient human-to-human transmission

Years of endemic infections with highly pathogenic avian influenza (HPAI) A subtype H5N1 virus in poultry and high numbers of infections in humans provide ample opportunity in Egypt for H5N1-HPAIV to develop pandemic potential. In an effort to better understand the viral determinants that facilitate human infections of the Egyptian H5N1-HPAIVvirus, we developed a new phylogenetic algorithm based on a new distance measure derived from the informational spectrum method (ISM). This new approach, which describes functional aspects of the evolution of the hemagglutinin subunit 1 (HA1), revealed a growing group G2 of H5N1-HPAIV in Egypt after 2009 that acquired new informational spectrum (IS) properties suggestive of an increased human tropism and pandemic potential. While in 2006 all viruses in Egypt belonged to the G1 group, by 2011 these viruses were virtually replaced by G2 viruses. All of the G2 viruses displayed four characteristic mutations (D43N, S120(D,N), (S,L)129Δ and I151T), three of which were previously reported to increase binding to the human receptor. Already in 2006–2008 G2 viruses were significantly (p<0.02) more often found in humans than expected from their overall prevalence and this further increased in 2009–2011 (p<0.007). Our approach also identified viruses that acquired additional mutations that we predict to further enhance their human tropism. The extensive evolution of Egyptian H5N1-HPAIV towards a preferential human tropism underlines an urgent need to closely monitor these viruses with respect to molecular determinants of virulence

Imaging the real shape of nanoclusters in scanning force microscopy

A quantitative comparison between experiment and theory is given for the constant height mode imaging of metal nanoclusters in dynamic scanning force microscopy. We explain the fundamental mechanisms in the contrast formation with the help of the system Pd/MgO(001). The comparison shows that the shape and size of nanoclusters are precisely imaged due to the sharpness of the tip’s last nanometer. This quantitative comparison proves our previously proposed model for the contrast formation.Peer reviewe

Evidence and Ideology in Macroeconomics: The Case of Investment Cycles

The paper reports the principal findings of a long term research project on the description and explanation of business cycles. The research strongly confirmed the older view that business cycles have large systematic components that take the form of investment cycles. These quasi-periodic movements can be represented as low order, stochastic, dynamic processes with complex eigenvalues. Specifically, there is a fixed investment cycle of about 8 years and an inventory cycle of about 4 years. Maximum entropy spectral analysis was employed for the description of the cycles and continuous time econometrics for the explanatory models. The central explanatory mechanism is the second order accelerator, which incorporates adjustment costs both in relation to the capital stock and the rate of investment. By means of parametric resonance it was possible to show, both theoretically and empirically how cycles aggregate from the micro to the macro level. The same mathematical tool was also used to explain the international convergence of cycles. I argue that the theory of investment cycles was abandoned for ideological, not for evidential reasons. Methodological issues are also discussed

Musculoskeletal Injuries and Outcomes Pre- and Post- Emergency Medicine Training Program

Introduction: Musculoskeletal injuries (MSI) comprise a large portion of the trauma burden in low- and middle-income countries (LMIC). Rwanda recently launched its first emergency medicine training program (EMTP) at the University Teaching Hospital-Kigali (UTH-K), which may help to treat such injuries; yet no current epidemiological data is available on MSI in Rwanda.Methods: We conducted this pre-post study during two data collection periods at the UTH-K from November 2012 to July 2016. Data collection for MSI is limited and thus is specific to fractures. We included all patients with open, closed, or mixed fractures, hereafter referred to as MSI. Gathered information included demographics and outcomes including death, traumatic complications, and length of hospital stay, before and after the implementation of the EMTP.Results: We collected data from 3609 patients. Of those records, 691 patients were treated for fractures, and 674 of them had sufficient EMTP data measured for inclusion in the analysis of results (279 from pre-EMTP and 375 from post-EMTP). Patient demographics demonstrate that a majority of MSI cases are male (71.6% male vs 28.4% female) and young (64.3% below 35 years of age). Among mechanisms of injury, major causes included road traffic accidents (48.1%), falls (34.2%), and assault (6.0%). There was also an observed association between EMTP and trends of the three primary outcomes: a reduction of death in the emergency department (ED) from those with MSI by 89.9%, from 2.51% to 0.25% (p = 0.0077); a reduction in traumatic complications for MSI patients by 71.7%, from 3.58% to 1.01% (p = 0.0211); and a reduction in duration of stay in the ED among those with MSI by 52.7% or 2.81 days on average, from 5.33 to 2.52 days (p = 0.0437).Conclusion: This study reveals the current epidemiology of MSI morbidity and mortality for a major Rwandan teaching hospital and the potential impacts of EM training implementation among those with MSI. Residency training programs such as EMTP appear capable of reducing mortality, complications, and ED length of stay among those with MSI caused by fractures. Such findings underscore the efficacy and importance of investments in educating the next generation of health professionals to combat prevalent MSI within their communities

Science and Ideology in Economic, Political, and Social Thought

This paper has two sources: One is my own research in three broad areas: business cycles, economic measurement and social choice. In all of these fields I attempted to apply the basic precepts of the scientific method as it is understood in the natural sciences. I found that my effort at using natural science methods in economics was met with little understanding and often considerable hostility. I found economics to be driven less by common sense and empirical evidence, then by various ideologies that exhibited either a political or a methodological bias, or both. This brings me to the second source: Several books have appeared recently that describe in historical terms the ideological forces that have shaped either the direct areas in which I worked, or a broader background. These books taught me that the ideological forces in the social sciences are even stronger than I imagined on the basis of my own experiences. The scientific method is the antipode to ideology. I feel that the scientific work that I have done on specific, long standing and fundamental problems in economics and political science have given me additional insights into the destructive role of ideology beyond the history of thought orientation of the works I will be discussing

Identification of hemagglutinin structural domain and polymorphisms which may modulate swine H1N1 interactions with human receptor

Background: The novel A/H1N1 influenza virus, which recently emerged in North America is most closely related to North American H1N1/N2 swine viruses. Until the beginning of 2009, North American swine H1N1/N2 viruses have only sporadically infected humans as dead-end hosts. In 2009 the A/H1N1 virus acquired the capacity to spread efficiently by human to human transmission. The novel A/H1N1 influenza virus has struck thousands of people in more than 70 countries and killed more than 140, representing a public health emergency of international concern. Here we have studied properties of hemagglutinin of A/H1N1 which may modulate virus/receptor interaction. Results: Analyses by ISM bioinformatics platform of the HA1 protein of North American swine H1N1/N2 viruses and the new A/H1N1 showed that both groups of viruses differed in conserved characteristics that reflect a distinct propensity of these viruses to undergo a specific interaction with swine or human host proteins or receptors. Swine H1N1/N2 viruses that sporadically infected humans featured both the swine and the human interaction pattern. Substitutions F71S, T128S, E302K, M314L in HA1 of swine H1N1 viruses from North America are identified as critical for the human interaction pattern of A/H1N1 and residues D94, D196 and D274 are predicted to be hotspots for polymorphisms which could increase infectivity of A/H1N1 virus. At least one of these residues has already emerged in the A/H1N1 isolates from Spain, Italy and USA. The domain 286-326 was identified to be involved in virus/receptor interaction. Conclusion: Our results (i) contribute to better understanding of the origin of the novel A/H1N1 influenza virus, (ii) provide a tool for monitoring its molecular evolution (iii) predicts hotspots associated with enhanced infectivity in humans and (iv) identify therapeutic and diagnostic targets for prevention and treatment of A/H1N1 infection

X-Ray Emission Line Ratios and Multiphase Gas in Elliptical Galaxies and Galaxy Clusters

We examine the K shell emission lines produced by isothermal and simple multiphase models of the hot gas in elliptical galaxies and galaxy clusters to determine the most effective means for constraining the width of the differential emission measure (xi(T)) in these systems which we characterize by a dimensionless parameter, sigma_xi. Comparison of line ratios of two-temperature (sigma_xi << 1) and cooling flow (sigma_xi ~1) models is presented in detail. We find that a two-temperature model can approximate very accurately a cooling flow spectrum over 0.5-10 keV. We have re-analyzed the ASCA spectra of three of the brightest galaxy clusters to assess the evidence for multiphase gas in their cores: M87 (Virgo), the Centaurus cluster, and the Perseus cluster. K-alpha emission line blends of Si, S, Ar, Ca, and Fe are detected in each system as is significant Fe K-beta emission. The Fe K-beta/K-alpha ratios are consistent with optically thin plasma models and do not suggest resonance scattering in these systems. Consideration of both the ratios of H-like to He-like K-alpha lines and the local continuum temperatures clearly rules out isothermal gas in each case. To obtain more detailed constraints we fitted plasma models over 1.6-9 keV where the emission is dominated by these K shell lines and by continuum. In each case the ASCA spectra cannot determine whether the gas emits at only two temperatures or over a continuous range of temperatures as expected for a cooling flow. The metal abundances are near solar for all of the multiphase models. We discuss the implications of these results and examine the prospects for determining the temperature structure in these systems with upcoming X-ray missions.Comment: 30 pages (18 figures), To Appear in MNRAS. Major revision of the initially posted version: (1) The section on ASCA data of ellipticals was expanded and moved to astro-ph/9811080; (2) The ASCA data of M87, Centaurus, and Perseus have been re-analyzed. We find evidence for Fe K-beta emission in these systems, but the Fe K-beta/K-alpha ratios do not suggest resonance scattering; (3) The metal abundances of the cores of these systems are consistent with the meteoritic solar value