Baseline isotopic data of polyhalogenated compounds

The δ²H- and δ¹³C-values of polyhalogenated compounds were determined by EA-IRMS. Most of the compounds were related to the chloropesticides DDT and its metabolites, hexachlorocyclohexanes, and toxaphene, as well as several polybrominated compounds such as bromophenols and -anisoles. δ²H-values ranged between −235‰ and +75‰ whereas δ¹³C-values were found in the range −22‰ to −38‰. No correlation between δ²H- and δ¹³C-values could be identified. Comparative analysis clarified that bromophenols and the corresponding bromoanisoles may vary in their isotopic distribution. ²H NMR was used to quantify abundances of ²H isotopomers. Quantification of isotopomers of 2,4-dibromophenol and 2,4-dibromoanisole proved that both compounds from different suppliers do not originate from the same source. Differences in the δ²H-values of two toxaphene products were further investigated by the synthesis of products of different degree of chlorination from camphene. It was shown that the δ¹³C-values remained mostly unaltered as was expected since no carbon is lost in this procedure. However, the reaction products became enriched in ²H with increasing degree of chlorination. Different δ²H-values of the starting material will also impact the δ²H-values of the chlorination products.     

ESRF-type lattice design and optimization for the High Energy Photon Source

A new generation of storage ring-based light sources,called diffraction-limited storage rings(DLSRs),with emittance approaching the diffraction limit for multi-keV photons by means of multi-bend achromat lattices,has attracted extensive studies worldwide.Among various DLSR proposals,the hybrid multi-bend achromat concept developed at the European Synchrotron Radiation Facility(ESRF) predicts an effective way of minimizing the emittance while keeping the required chromatic sextupole strengths to an achievable level.For the High Energy Photon Source planned to be built in Beijing,an ESRF-type lattice design consisting of 48 hybrid seven-bend achromats is proposed to reach emittance as low as 60 pm-rad with a circumference of about 1296 m.Sufficient dynamic aperture,allowing vertical on-axis injection,and moderate momentum acceptance are achieved simultaneously for a promising ring performance.     

Alkali metal (Li, K) induced reconstructions of the W(001) surface

The adsorption of Li and K atoms on the (001) surface of tungsten is found to exhibit remarkable differences in the surface core-level shifts (SCLS) of the W 4f level and in adsorbate-induced changes of the transition temperature of the substrate surface reconstruction. Density-functional theory calculations suggest that these results reflect mainly the different bonding geometry of the adatoms, and, for example, the adsorption of potassium is largely affected by an adsorbate-induced reconstruction of the substrate (dimerization of W atoms).     

Density functional theory studies on stress stabilization of the Cu(1 1 0) striped phase

Under oxygen exposure, the Cu(1 1 0) surface shows a striped phase consisting of alternating bare (1 1 0) surface areas and added-row (2 × 1)O reconstructions. Density functional theory is used to show that the major origin for the formation of the striped phase is the elastic interaction between these areas. The difference between the surface stress of the bare surface and the (2 × 1)O covered surface is predicted to be 1.3 N/m in reasonable agreement with values derived from grazing incidence X-ray diffraction. Supercell calculations for periods of up to 62 Å confirm that the formation of the striped phase is favorable compared to an added-row (4 × 1)O reconstruction with the same coverage. But the predicted equilibrium period of roughly 30 Å is significantly smaller than in experiment. The calculations are impeded by the surface energy alternating with the number of layers in the slab. This behavior is related to a quantum well behavior of the Cu 4s-electrons. A simple model for this behavior is discussed and compared to ab initio results.     

Electronic structure study of reconstructed Au-SiC(0 0 0 1) surfaces

A study of surface and interface properties of reconstructed Au-SiC(0 0 0 1) surfaces is reported. Two reconstructions were prepared on SiC(0 0 0 1), a √3 × √3R30° and a Si-rich 3 × 3, before Au deposition and subsequent annealing at different temperatures. For the Si-rich 3 × 3 surface the existence of three stable reconstructions 2√3 × 2√3R30°, 3 × 3 and 5 × 5 are revealed after deposition of Au layers, 4-8 Å thick, and annealing at progressively higher temperatures between 500 and 950 °C. For the 2√3 surface two surface shifted Si 2p components are revealed and the Au 4f spectra clearly indicate silicide formation. The variation in relative intensity for the different core level components with photon energy suggests formation of an ordered silicide layer with some excess Si on top. Similar core level spectra and variations in relative intensity with photon energy are obtained for the 3 × 3 and 5 × 5 phases but the amount of excess Si on top is observed to be smaller and an additional weak Si 2p component becomes discernable.For the √3 surface the evolution of the core level spectra after Au deposition and annealing is shown to be distinctly different than for the Si-rich 3 × 3 surface and only one stable reconstruction, a 3 × 3 phase, is observed at similar annealing temperatures.     

On an exact control problem for a semilinear wave equation with an unknown source

The exact controllability of a semilinear wave equation, with Dirichlet boundary control on a part of the boundary and an unknown source, is shown. The nonlinear term has at most a linear growth, the initial and target spaces are L²(Ω)×H⁻¹(Ω).     

人工神经网络方法预测八面体六卤化物MX~(n-)_6的ν_1和ν_2模的振动频率

利用ＡＮＮ－ＢＰ算法，采用逐步改变训练步长和两个惯性项的权重系数惯性调整策略，分别以单目标和双目标的三层网络对八面体六卤化物ＭＸｎ－６的八面体ν１和ν２模振动频率进行了预测，发现单、双目标下预测的结果相差不大，双目标时权重系数调整得较快，［ＭｏＦ６］２－，［ＢｉＦ６］－和［ＡｕＦ６］２－的振动频率文献值与网络的计算值或预测值相差偏大。     

Frequency and Polarization Transformer: Longitudinal Modes

A frequency transformer that converts an elliptically polarized standing wave into frequency-shifted circularly polarized standing waves is considered. The transformer is a one-dimensional cavity in which a magnetoplasma, that supports longitudinal modes, is created. Theoretical derivation for the case of sudden and uniform creation of the magnetoplasma is given. Finite-Difference Time-Domain (FDTD) technique is developed to numerically simulate the problem. The simulation is used to verify the results of the theory as well as obtain results for the cases of creation of a lossy magnetoplasma with arbitrary space and time profile of the electron density. A few instructive results are presented as graphs to illustrate the effects of source parameters and system parameters.     

Parallelization of reconstruction algorithms in three-dimensional electron microscopy

Structure determination of biological specimens is one of the key issues addressed in biosciences because the functionality of biological machinery is strongly linked to its spatial structure. Although microscopes present limitations in terms of scales, indirect approaches for electron microscopy have been developed to allow visualization of biological macromolecules at nearly atomic resolution. Powerful mathematical algorithms allow researchers to obtain three-dimensional models of biological specimens. Nevertheless, those algorithms imply huge computational costs, which prevent them to be broadly used to study the structure of biological specimens. In this work we compare some of those algorithms and propose a parallelization strategy to help overcome their demands of computational power.