Asymmetric multi-channel sampling in shift invariant spaces

We develop an asymmetric multi-channel sampling on a shift invariant space V(?) with a Riesz generator ?(t) in L²(R), where each channeled signal is assigned a uniform but distinct sampling rate. We use Fourier duality between V(?) and L²[0,2π] to find conditions under which there is a stable asymmetric multi-channel sampling formula on V(?).     

空气开关等离子体干涉条纹图像的处理

利用Mach-Zehnder干涉仪测量了空气开关中等离子体电子密度分布,使用高速分幅相机拍摄记录不同时延下的干涉条纹图像。针对实验获得的干涉条纹图像的特点,提出了一种首先进行频域FFT滤波去噪,然后进行空域二值化、细化的处理方法。该方法能够很好的消除图像噪声的影响,提取出单像素的亮条纹中心线,从而能够准确读取条纹坐标信息,再通过对干涉条纹偏移量进行Abel逆变换,得到等离子体电子密度分布。     

Review of optical fiber couplers

The present trends are toward implementation of fiber optics in data-distribution networks such as data buses, community antenna television, and local area networks. The thrust is, therefore, on high-volume and economical production of good quality optical fiber couplers. This paper reviews the various techniques for making fiber couplers. Important characteristics of various constructions and configurations together with their merits and demerits are discussed.     

光子晶体异质结耦合波导光开关

以二维三角晶格光子晶体为研究对象,在该光子晶体中引入两行平行的单模线缺陷波导,以一行耦合介质柱为间距,通过调节部分耦合介质柱的折射率,构筑了光子晶体异质结耦合波导光开关结构。利用平面波展开法和定向耦合原理计算了在不同入射光频率下,缺陷波导间耦合介质柱的折射率不同时的耦合长度,确定了合适的光子晶体异质结耦合波导光开关的结构参数。利用时域有限差分法研究了该光开关中耦合介质柱的折射率变化及异质结构介质柱的位置分布对光信号输出路径的影响。结果表明,通过改变该结构中耦合介质柱的折射率可以改变光的输出路径,可实现光的开关行为。并且异质结构介质柱位置的随机分布对该光开关的影响不大,有助于光子晶体新型滤波器、定向耦合器、波分复用器以及光开关等光子器件的研究。     

Vase‐Kite Equilibrium of Resorcin[4]arene Cavitands Investigated Using Molecular Dynamics Simulations with Ball‐and‐Stick Local Elevation Umbrella Sampling

A key feature of resorcin[4]arene cavitands is their ability to switch between a closed/contracted (Vase ) and an open/expanded (Kite ) conformation. The mechanism and dynamics of this interconversion remains, however, elusive. In the present study, the Vase ‐Kite transitions of a quinoxaline‐based and of a dinitrobenzene‐based resorcin[4]arene are investigated using molecular dynamics (MD) simulations in three environments (vacuum, chloroform, and toluene) and at three temperatures (198.15, 248.15, and 298.15 K). The challenge of sampling the Vase ‐Kite transition, which occurs experimentally on the millisecond time scale, is overcome by calculating relative free energies using ball‐and stick local elevation umbrella sampling (B&S‐LEUS) to enhance the statistics on the relevant states and to promote interconversion transitions. Associated unbiased MD simulations also evidence for the first time a complete Vase ‐to‐Kite transition, as well as transitions between degenerate Kite 1 and Kite 2 forms and solvent‐exchange events. The calculated Vase ‐to‐Kite free‐energy changes ΔG are in qualitative agreement with the experimental magnitudes and trends. The level of quantitative agreement is, however, limited by the force‐field accuracy and, in particular, by the approximate treatment of intramolecular interactions at the classical level. The results are in line with a less stable Vase state for the dinitrobenzene compared to the quinoxaline compound, and a negative entropy change ΔS for the Vase ‐to‐Kite transition of the latter compound. Relative free energies calculated for intermediates also suggest that the Vase ‐Kite transition does not follow a concerted mechanism, but an asynchronous one with sequential opening of the flaps. In particular, the conformation involving two adjacent flaps open in a parallel direction (cis‐p) represents a likely intermediate, which has not been observed experimentally to date.     

Novel multi-responsive fluorescence switch for Hg2+ and UV/vis lights based on diarylethene-rhodamine derivative

A new multi-responsive fluorescent switch DTE-Pip-Rho 1O has been designed and synthesized in this study. For this molecule, the reactive site of spirolactam ring is far away from the diarylethene unit through the intramolecular piperazine. It exhibited high selectivity and sensitivity to Hg²⁺ in addition to obvious color change (colorless-pink) and fluorescence “off-on” (dark-orange) during this process. It is believed that the color change is due to Hg²⁺-assisted hydrolysis of rhodamine hydrazide. Therefore, the new molecule can be used as colorimentric and fluorescent chemosensor for Hg²⁺ with high selectivity. The detection limits of absorbance and fluorescence for Hg²⁺ were calculated to be 1.15?μM and 1.16?μM, respectively. The resulting DTE-Pip-Rho 1O-Hg²⁺ could also function as a reversible fluorescence photo-switch in response to UV/vis light owing to FRET mechanism. Moreover, it has been demonstrated that the photo-switchable system displayed excellent fatigue resistance and remarkable anti-photobleaching capability.     

WavePacket: A Matlab package for numerical quantum dynamics. III. Quantum-classical simulations and surface hopping trajectories

WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I (Schmidt and Lorenz, Comput. Phys. Commun. 2017, 213, 223] and Part II (Schmidt and Hartmann, Comput. Phys. Commun. 2018, 228, 229] which dealt with quantum dynamics of closed and open systems, respectively, the present Part III adds fully classical and mixed quantum-classical propagation techniques to WavePacket. There classical phase-space densities are sampled by trajectories which follow (diabatic or adiabatic) potential energy surfaces. In the vicinity of (genuine or avoided) intersections of those surfaces, trajectories may switch between them. To model these transitions, two classes of stochastic algorithms have been implemented: (1) Tully's fewest switches surface hopping and (2) Landau–Zener-based single switch surface hopping. The latter one offers the advantage of being based on adiabatic energy gaps only, thus not requiring nonadiabatic coupling information any more. The present work describes the MATLAB version of WavePacket 6.1.0, which is essentially an object-oriented rewrite of previous versions, allowing to perform fully classical, quantum-classical and quantum-mechanical simulations on an equal footing, that is, for the same physical system described by the same WavePacket input. The software package is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics are available. © 2019 Wiley Periodicals, Inc.     

基于P2 Mo18O6-62@Tb3+溶液可逆变色-荧光开关性质对维生素C和H2O2的光谱检测

基于变色多酸P₂Mo₁₈{\mathrm{O}}_{62}^{6-}与绿光Tb³⁺之间的功能互补及分子间能量转移的原理, 在维生素C(VC)的还原下, P₂Mo₁₈{\mathrm{O}}_{62}^{6-}@Tb³⁺溶液由浅黄色变为蓝色, 发生荧光猝灭; 相反, 在H₂O₂氧化下, 溶液的蓝色褪去, 荧光得以恢复, P₂Mo₁₈{\mathrm{O}}_{62}^{6-}@Tb³⁺溶液呈现出可逆的化学响应变色及荧光开关性质. 利用紫外-可见(UV-Vis)及荧光(PL)光谱法对VC浓度进行定量检测, 分别以800 nm处的吸光度和 547 nm处荧光强度的对数值对VC浓度作图, 获得光谱法对VC检测的线性方程, 检出限分别为3.40×10^-3和0.21 μmol/L; 利用UV-Vis及PL动力学方法对VC和H₂O₂检测的响应速度进行了考察, 响应时间分别为52和320 s; 通过UV-Vis光谱及动力学方法考察了VC检测的选择性及可重复使用性.     

Periodic DFT Study of the Effects of Co-Crystallization on a N-Salicylideneaniline Molecular Switch

This work aims at better understanding the complex effects of co-crystallization on a single salicylideneaniline molecular switch, (E)-2-methoxy-6-(pyridine-3-yliminomethyl)phenol (PYV3), which can tautomerize between an enol and a keto form. A combination of periodic boundary conditions DFT and molecular wavefunction calculations has been adopted for examining a selection of PYV3 co-crystals, presenting hydrogen bonds (H-bonds) or halogen bonds (X-bonds), for which X-ray diffraction data are available. Three aspects are targeted: i) the energy (H-bond strength, enol to keto relative energy, and geometry relaxation energies), ii) the geometrical structure (PYV3 to co-crystal and enol to keto geometrical variations), and iii) the electron distribution (PYV3 to co-crystal and enol to keto Mulliken charge variations). These allow i) explaining the preference for forming H-bonds with the nitrogen of the pyridine of PYV3 with respect to the oxygens and the importance of the crystal field, ii) distinguishing the peculiar behavior of the SulfonylDiPhenol (SDP) coformer, which stabilizes the keto form of PYV3, iii) describing the relative stabilization of the enol form upon co-crystallization (with the exception of SDP) and therefore iv) substantiating the co-crystallization-induced reduction of thermochromism observed for several PYV3 co-crystals.     

Simulation and optimization of a polymer directional coupler electro-optic switch with push-pull electrodes

Structural model and design technique are proposed for a polymer directional coupler electro-optic switch with rib waveguides and push-pull electrodes, of which the electric field distribution is analyzed by the conformal transforming method and image method. In order to get the minimum mode loss and the minimum switching voltage, the parameters of the waveguide and electrode are optimized, such as the core with, core thickness, buffer layer between the core and the electrode, coupling gap between the waveguides, electrode thickness, electrode width and electrode gap. Switching Characteristics are analyzed, which include the output power, insertion loss, and crosstalk. To realize normal switching function, the fabrication error, spectrum shift, and coupling loss between a single mode fiber (SMF) and the waveguide are discussed. Simulation results show that the coupling length is 3082 μm, push-pull switching voltage is 2.14 V, insertion loss is less than 1.17 dB, and crosstalk is less than −30 dB for the designed device.