Ab initio study of canted magnetism of finite atomic chains at surfaces

By using ab initio methods on different levels we study the magnetic ground state of (finite) atomic wires deposited on metallic surfaces. A phenomenological model based on symmetry arguments suggests that the magnetization of a ferromagnetic wire is aligned either normal to the wire and, generally, tilted with respect to the surface normal or parallel to the wire. From a first principles point of view, this simple model can be best related to the so--called magnetic force theorem calculations being often used to explore magnetic anisotropy energies of bulk and surface systems. The second theoretical approach we use to search for the canted magnetic ground state is first principles adiabatic spin dynamics extended to the case of fully relativistic electron scattering. First, for the case of two adjacent Fe atoms an a Cu(111) surface we demonstrate that the reduction of the surface symmetry can indeed lead to canted magnetism. The anisotropy constants and consequently the ground state magnetization direction are very sensitive to the position of the dimer with respect to the surface. We also performed calculations for a seven--atom Co chain placed along a step edge of a Pt(111) surface. As far as the ground state spin orientation is concerned we obtain excellent agreement with experiment. Moreover, the magnetic ground state turns out to be slightly noncollinear.Comment: 8 pages, 5 figures; presented on the International Conference on Nanospintronics Design and Realizations, Kyoto, Japan, May 2004; to appear in J. Phys.: Cond. Matte

Chiral separation of substituted phenylalanine analogues using chiral palladium phosphine complexes with enantioselective liquid–liquid extraction

Chiral palladium phosphine complexes have been employed in the chiral separation of amino acids and phenylalanine analogues in particular. The use of (S)-xylyl-BINAP as a ligand for the palladium complex in enantioselective liquid–liquid extraction allowed the separation of the phenylalanine analogues with the highest operational selectivity reported to date. 31P NMR, FTIR, FIR, UV-Vis, CD and Raman spectroscopy methods have been applied to gain insight into the binding mechanism of the amino acid substrates with the chiral palladium phosphine complexes. A complexation in a bidentate fashion is proposed.

Non-Arrhenius Behavior of Secondary Relaxation in Supercooled Liquids

Dielectric relaxation spectroscopy (1 Hz - 20 GHz) has been performed on supercooled glass-formers from the temperature of glass transition (T_g) up to that of melting. Precise measurements particularly in the frequencies of MHz-order have revealed that the temperature dependences of secondary beta-relaxation times deviate from the Arrhenius relation in well above T_g. Consequently, our results indicate that the beta-process merges into the primary alpha-mode around the melting temperature, and not at the dynamical transition point T which is approximately equal to 1.2 T_g.Comment: 4 pages, 4 figures, revtex

A framework for the probabilistic analysis of meteotsunamis

This paper is not subject to U.S. copyright. The definitive version was published in Natural Hazards 74 (2014): 123-142, doi:10.1007/s11069-014-1294-1.A probabilistic technique is developed to assess the hazard from meteotsunamis. Meteotsunamis are unusual sea-level events, generated when the speed of an atmospheric pressure or wind disturbance is comparable to the phase speed of long waves in the ocean. A general aggregation equation is proposed for the probabilistic analysis, based on previous frameworks established for both tsunamis and storm surges, incorporating different sources and source parameters of meteotsunamis. Parameterization of atmospheric disturbances and numerical modeling is performed for the computation of maximum meteotsunami wave amplitudes near the coast. A historical record of pressure disturbances is used to establish a continuous analytic distribution of each parameter as well as the overall Poisson rate of occurrence. A demonstration study is presented for the northeast U.S. in which only isolated atmospheric pressure disturbances from squall lines and derechos are considered. For this study, Automated Surface Observing System stations are used to determine the historical parameters of squall lines from 2000 to 2013. The probabilistic equations are implemented using a Monte Carlo scheme, where a synthetic catalog of squall lines is compiled by sampling the parameter distributions. For each entry in the catalog, ocean wave amplitudes are computed using a numerical hydrodynamic model. Aggregation of the results from the Monte Carlo scheme results in a meteotsunami hazard curve that plots the annualized rate of exceedance with respect to maximum event amplitude for a particular location along the coast. Results from using multiple synthetic catalogs, resampled from the parent parameter distributions, yield mean and quantile hazard curves. Further refinements and improvements for probabilistic analysis of meteotsunamis are discussed

Developments in the Ni–Nb–Zr amorphous alloy membranes

Most of the global H2 production is derived from hydrocarbon-based fuels, and efficient H2/CO2 separation is necessary to deliver a high-purity H2 product. Hydrogen-selective alloy membranes are emerging as a viable alternative to traditional pressure swing adsorption processes as a means for H2/CO2 separation. These membranes can be formed from a wide range of alloys, and those based on Pd are the closest to commercial deployment. The high cost of Pd (USD *31,000 kg-1) is driving the development of less-expensive alternatives, including inexpensive amorphous (Ni60Nb40)100-xZrx alloys. Amorphous alloy membranes can be fabricated directly from the molten state into continuous ribbons via melt spinning and depending on the composition can exhibit relatively high hydrogen permeability between 473 and 673 K. Here we review recent developments in these low-cost membrane materials, especially with respect to permeation behavior, electrical transport properties, and understanding of local atomic order. To further understand the nature of these solids, atom probe tomography has been performed, revealing amorphous Nb-rich and Zr-rich clusters embedded in majority Ni matrix whose compositions deviated from the nominal overall composition of the membrane

Chlorinated and brominated polycyclic aromatic hydrocarbons in ambient air: seasonal variation, profiles, potential sources, and size distribution

Chlorinated and brominated polycyclic aromatic hydrocarbons (ClPAHs and BrPAHs, respectively) are a new derivative group of PAHs. These halogenated PAHs (Halo-PAHs) have been reported to be carcinogenic and are considered emerging persistent organic pollutants. Gaining a clear understanding of the distribution and behavior of these ubiquitous organic pollutants is essential for the control and mitigation of their emission into the environment. However, research into the characteristics of Halo-PAHs in the atmosphere has been somewhat limited. This review paper thus aims to provide an overview of the seasonal patterns, profiles, potential sources, and particle-size distributions of atmospheric ClPAHs and BrPAHs with 3-5 rings. Most previous studies have focused on particulate Halo-PAHs and reported that their levels are higher during the cold season than during the warm season, with this seasonal variation more apparent for ClPAHs than for BrPAHs. In terms of their phase distribution, ClPAHs and BrPAHs share a similar trend, with their gaseous concentrations highest in summer and lowest in winter and their particulate concentrations exhibiting the opposite trend. Halo-PAH profiles have been shown to differ between sampling locations, possibly reflecting differences in the potential sources present at these sites, e.g., coal burning, traffic emissions, and industrial activity. The majority of Halo-PAHs tend to accumulate as ultrafine particles with an aerodynamic diameter of less than 1.0 mu m. Overall, a detailed understanding of the characteristics of Halo-PAHs in the atmosphere has yet to be achieved; hence, further research on atmospheric Halo-PAHs is necessary

The Potentials of Meme Media Technology for Web-Based Training at the Emergency Situation Map

Disaster management is a very important field of civil protection. For effective protection of the population, some governmental institutions or agencies provide training in crisis management teams. An important aspect of working in a crisis management team is managing and presenting information on the current situation. It is difficult to learn the practical implementation of the information representation only from such short term training opportunities. A preliminary Web-based practice of the workflow within a realistic situation will help to solve the problem and increase the quality of the training. This paper discusses the possibility of building such a Web-based training environment for teaching and learning the situation map which is powered by the Webble technology

Web service wrapping technologies for customizable consumer electronics

Many vendors or producers of consumer electronics provide web services for collecting data from consumer devices or accessing it from web applications. In this paper, we develop an approach for supporting users of consumer devices in building customized applications on demand. We use Webble technology, a component-based middleware system, as a base technology for distribution of visual components. Users can reuse web services that are connected to data or devices by wrapping those web services as visual components. We demonstrate the potential of the approach with an application example with real world consumer web services