1,3-Dipolar cycloaddition of 1H-pyrazinium-3-olate and N1- and C-methyl substituted pyrazinium-3-olates with methyl acrylate: a density functional theory study

A DFT study of the 1,3-dipolar cycloaddition of methyl acrylate to 1H-pyrazinium-3-olate and N1- and C-methyl substituted pyrazinium-3-olates, in the gas phase and in THF, has been carried out at the B3LYP/6-31G(d) level. Two stereoisomeric pathways, endo and exo, and two regioisomeric channels, 2-oxo-3,8-diazabicyclo[3.2.1]octane-6-ester and 7-ester products, have been considered. Thermodynamic and kinetic parameters calculated at room temperature have been analyzed. The regioselectivity has been interpreted using reactivity indices. It is generally found that the exo pathway is preferred and the formation of the 6-esters is dominant. The theoretical data obtained for the cycloaddition reaction of 1,5-dimethylpyrazinium-3-olate with methyl acrylate are consistent with the literature where the 6-exo regioisomer is formed as the major cycloadduct.     

Spectral line strength binning method for opacity calculations

In modern opacity calculations that employ intermediate coupling based atomic physics, it can be necessary to include the contribution of millions of spectral lines to evaluate the bound–bound part of the opacity. Unfortunately, the processing of millions of line shapes is impractical because of prohibitive computational times, therefore fast computational methods are needed. In the present work, a simple procedure is described to process line strengths and widths in finely spaced photon energy histogram bins. Line shapes are then calculated for each bin, rather than for individual spectral lines, resulting in a significant speed up of a factor of 100 or more in some cases. The method is shown to agree very well with the usual detailed line-by-line treatment for opacity calculations.     

The reduced detailed configuration accounting (RDCA) model for NLTE plasma spectral calculations

The purpose of this work is to continue development of a model to provide a fast and accurate in-line NLTE capability for calculating plasma spectral properties in large-scale radiation-transport hydrodynamic simulations. A method has recently been developed to transform the large detailed atomic models into very small models that can be used for fast in-line calculations. The reduced model is more accurate than the average-atom models conventionally used in such simulations. In the present work, spectra calculated with the reduced model are compared to the original detailed model and the average-atom model. The spectra of iron and gold plasmas under various plasma conditions are compared.     

Propagation of p-polarized waves in a linearly graded index film surrounded by negative index materials

The theory of step-index waveguides is well-established. Most practical slab waveguide structures have a graded-index profile. The basic properties of graded-index planar waveguide structures are similar to those of step-index waveguides with subtle differences. The most common types of graded-index slab waveguides are linearly and exponentially graded-index profiles. We here treat linearly graded-index slab waveguide. In this work, a three-layer waveguide structure with linearly graded-index film is considered. We assume three structures: the first structure comprises a left-handed material (LHM) cladding, the second structure contains a LHM substrate layer and the third has a LHM cladding and substrate. Closed-form expressions for electric and magnetic fields and the characteristic equation are derived. The three normalized parameters: the asymmetry coefficient (a), the normalized film thickness (V) and the normalized guide index (b) are used to study the dispersion properties of the proposed slab waveguide structure.     

Influence of ultrashort laser pulse duration on the X-ray emission spectrum of plasma produced in cluster target

Line emission spectrum of a laser plasma produced in an argon cluster jet target was measured on the n ¹ P1?1¹ S ₀ (n=5–9) transitions of the helium-like Ar XVII ion for a pulse duration varying from 45 fs to 1.1 ps and a constant fluence of ～10⁵ J/cm². The independent modeling of the relative intensities of the transitions from the n=5,..., 10 levels, as well as of the 2¹ P ₁? 1² S ₀ and 2³ P ₁?1² S ₀ lines and dielectronic satellites indicates that the electron temperature is anomalously low and that the electron density in emitting plasma increases with shortening the laser pulse. The excitation from the ground state by a small fraction of hot electrons is expected to be the main channel of populating the Ar XVII levels.     

Search for Down-Type Fourth Generation Quarks with the ATLAS Detector in Events with One Lepton and Hadronically Decaying W Bosons

This Letter presents a search for pair production of heavy down-type quarks decaying via b^{'}→Wt in the lepton+jets channel, as b^{'}b[over ˉ]^{'}→W^{-}tW^{+}t[over ˉ]→bb[over ˉ]W^{+}W^{-}W^{+}W^{-}→l^{±}νbb[over ˉ]qq[over ˉ]qq[over ˉ]qq[over ˉ]. In addition to requiring exactly one lepton, large missing transverse momentum, and at least six jets, the invariant mass of nearby jet pairs is used to identify high transverse momentum W bosons. In data corresponding to an integrated luminosity of 1.04 fb^{-1} from pp collisions at sqrt[s]=7 TeV recorded with the ATLAS detector, a heavy down-type quark with mass less than 480?GeV can be excluded at the 95% confidence level.     

EDXRF analysis of suspended particulate matter (SPM) from residential and industrial areas in Cairo,Egypt

Due to the remarkable increasing of the mass concentrations of suspended particulate matter (SPM) as an air pollution indicator in Greater Cairo‐Egypt, regular sampling during autumn 2014 and winter 2014/2015 seasons has been performed from industrial and residential areas. It was found that the average mass concentrations of the SPM collected from residential and industrial areas are equal to 531 ± 198 and 912 ± 230 μg/m³, respectively. These quantities are much higher than the maximum allowance level, especially for the industrial area. By utilizing three secondary targets, energy dispersive x‐ray fluorescence working under vacuum environment was used for elemental analysis of 19 elements namely; Na, Al, Si, S, Cl, K, Ca, Ti, V, Mn, Fe, Ni, Cu, Zn, Pb, Se, Br, Rb, and Sr. The present optimized selective excitation energy dispersive x‐ray fluorescence analysis has considerably enhanced the analytical range with respect to our previous similar studies, including low Z elements such as Na, Al, S, and Cl and attaining lower detection limits in the range of ng/m³. Remarkable high elemental concentrations were determined for most of the detected elements from the industrial area samples, strongly indicating the influence of the industrial and anthropogenic activities. The average percentages of the mass concentration of the detected inorganic elements account only for 3.2% and 10.5% of the total mass concentration collected from the residential and industrial areas, respectively, thus directly indicating that the content of organic pollutants in SPM is the dominant contribution.     

Investigation of KTiOPO4 nanocrystals by means of second-harmonic light emission

The finding of nonlinear nanometric-sized probes is of key importance for the development of nonlinear microscopy in physical as well as biological sciences. We isolate nonlinear KTiOPO4 nanocrystals and study them by second-harmonic generation microscopy （SHGM） and atomic force microscopy （AFM） independently. With both polarization analysis and defocused imaging of the emitted second harmonic field, we extract the Euler angles of the crystalline axes of a single nanocrystal. A balanced coherent optical homodyne detection shows the coherent nature of the nanocrystal nonlinear emission and allows a phase measurement of the emitted second-harmonic field. These features make the KTiOPO4 nanocrystal a good candidate for a vectorial probe of electromagnetic near fields.