Polarons in the infrared spectra of high-T c materials

Polaronic absorption features, induced by excess charges in both electron and hole doped cuprates, have been measured. The features here reported include additional phonon-like peaks in the far infrared and a broad overtone band centered at ～1000 cm^?1 (d band). The peaks in the far infrared are attributed to local modes. Thed band is produced by overtone and combination bands of a few of these local modes and is well fitted in a polaron model. Most of these polaronic contributions survive in the metallic phase, where they are superimposed on the Drude term due to free carriers.     

Annealing and irradiation studies of MoC x thin films

On single-phase B1 molybdenum carbide thin films prepared by the rf sputtering technique at substrate temperatures between 40 and 800°C isochronous annealing and He-irradiation investigations were performed. The transition temperature to superconductivityT _c ,the lattice parametera ₀, and the specific resistivity were measured as a function of annealing temperature and fluence, respectively. Both during annealing and irradiation MoC _x behaves quite differently from typical refractory compounds such as NbC and NbN. During annealingT _c drops pronouncedly between 250 and 400°C. The B1 structure transforms to -Mo₂C between 600 and 900°C. During irradiationT _c rises slightly and then drops by only 0.5 K. The lattice parametera ₀ changes only by 0.2%.On leave of absence from the Institute of Physics, Czechoslovak Academy of Sciences, Prague, Czechoslovakia.     

Electrochemical studies of octadecanethiol and octanethiol films on variable surface area mercury sessile drops

Octadecanethiol (ODT) and octanethiol (OT) films at the mercury-electrolyte interface are examined using cyclic voltammetry and differential capacitance measurements at a single frequency. A mercury flow-system is used to alter the volume, and therefore, the surface area and surface pressure of the mercury electrode. Manipulation of the mercury electrode's volume enables the introduction and removal of defects in the insulating thiol films. OT and ODT film behavior are contrasted under conditions of expansion and contraction. ODT forms extremely impermeable layers that allow 1000 time less redox probe current than seen on uncoated drops. Expansion of the mercury electrode to increase the electrode surface area produces defects and pinholes in the thiol film. These defects are almost completely removed when the drop is compressed back to its initial surface area. OT also forms insulating films on mercury sessile drops, however these films contain more defects than ODT films. While expansion of an OT-coated mercury drop increases redox probe current, recompression of the drop does not return the film to its initial condition. Pinholes and defects in the OT and ODT films can also be produced by cycling to negative potentials, which produce abrupt stripping peaks.     

Online segmentation of time series based on polynomial least-squares approximations

The paper presents SwiftSeg, a novel technique for online time series segmentation and piecewise polynomial representation. The segmentation approach is based on a least-squares approximation of time series in sliding and/or growing time windows utilizing a basis of orthogonal polynomials. This allows the definition of fast update steps for the approximating polynomial, where the computational effort depends only on the degree of the approximating polynomial and not on the length of the time window. The coefficients of the orthogonal expansion of the approximating polynomial-obtained by means of the update steps-can be interpreted as optimal (in the least-squares sense) estimators for average, slope, curvature, change of curvature, etc., of the signal in the time window considered. These coefficients, as well as the approximation error, may be used in a very intuitive way to define segmentation criteria. The properties of SwiftSeg are evaluated by means of some artificial and real benchmark time series. It is compared to three different offline and online techniques to assess its accuracy and runtime. It is shown that SwiftSeg-which is suitable for many data streaming applications-offers high accuracy at very low computational costs.     

Stepwise dissection and visualization of the catalytic mechanism of haloalkane dehalogenase LinB using molecular dynamics simulations and computer graphics

The different steps of the dehalogenation reaction carried out by LinB on three different substrates have been characterized using a combination of quantum mechanical calculations and molecular dynamics simulations. This has allowed us to obtain information in atomic detail about each step of the reaction mechanism, that is, substrate entrance and achievement of the near-attack conformation, transition state stabilization within the active site, halide stabilization, water molecule activation and subsequent hydrolytic attack on the ester intermediate with formation of alcohol, and finally product release. Importantly, no bias or external forces were applied during the whole procedure so that both intermediates and products were completely free to sample configuration space in order to adapt to the plasticity of the active site and/or search for an exit. Differences in substrate reactivity were found to be correlated with the ease of adopting the near-attack conformation and two different exit pathways were found for product release that do not interfere with substrate entrance. Additional support for the different entry and exit pathways was independently obtained from an examination of the enzyme's normal modes.     

On the existence of chaos in the electronically adjustable structures of the state variable filters

As demonstrated in the paper, chaotic motion can appear in state variable filters, that is, common network structures dedicated for analog signal processing. In particular, two Kerwin–Huelsman–Newcomb biquadratic filtering sections are considered for theoretical, numerical and experimental analysis. Mathematical models are designed, and conditions for evolution of typical strange attractors are provided. The corresponding largest Lyapunov exponent is calculated and visualized as a function of internal system parameters and the shape of input harmonic waveform. Mutual connection between the mathematical model and the real lumped electronic circuit is discussed in detail. Copyright © 2016 John Wiley & Sons, Ltd.     

MODDE分析软件用于桉木硫酸盐法蒸煮的研究

使用MODDE实验设计与分析软件对桉木硫酸盐法蒸煮的主要影响因素进行了研究,蒸煮条件为:有效碱用量17%～23%,硫化度25%～45%,最高温度150～160℃,保温时间45～135min。实验结果显示:有效碱用量、硫化度、温度和时间对成浆性质都有明显影响;蒸煮所得浆料的各项性能很难同时达到最佳。使用MODDE对实验结果进行优化,当目标卡伯值范围在15～25时,最适宜的蒸煮条件为:有效碱用量20%,硫化度45%,最高温度151℃,保温时间99min;MODDE显示该条件下所得浆料的卡伯值、细浆得率、白度和黏度分别为16、48.5%、46.4%和1498mL/g。