A numerically stable restrained electrostatic potential charge fitting method

Inspired by the idea of charge decomposition in calculation of the dipole preserving and polarization consistent charges (Zhang et al., J. Comput. Chem. 2011, 32, 2127), we have proposed a numerically stable restrained electrostatic potential (ESP)‐based charge fitting method for protein. The atomic charge is composed of two parts. The dominant part is fixed to a predefined value (e.g., AMBER charge), and the residual part is to be determined by restrained fitting to residual ESP on grid points around the molecule. Nonuniform weighting factors as a function of the dominant charge are assigned to the atoms. Because the residual part is several folds to several orders smaller than the dominant part, the impact of ill‐conditioning is alleviated. This charge fitting method can be used in quantum mechanical/molecular mechanical (QM/MM) simulations and similar studies, where QM calculated electronic properties are frequently mapped to partial atomic charges. © 2012 Wiley Periodicals, Inc.     

偶氮桥连羧酸配体与Zn(Ⅱ)构建的二维配位聚合物的合成、晶体结构及荧光性质

合成了化合物3-（5-叔丁基-2-甲氧羰基甲氧基苯基）偶氮苯甲酸甲酯（Me₂L）,并以此为配体与醋酸锌在水热条件下通过自组装获得了1个二维的配位聚合物{[Zn（H₂O）L]·H₂O}_n（1）,通过红外、元素分析及X-射线单晶衍射等检测手段对所合成的化合物进行了结构表征,并测试了其荧光发射性质。相对于配位前驱体H₂L的荧光发射,聚合物1的荧光发射略有红移。结构研究表明,该化合物中配体采取了常见的反式构型,形成了沿晶体学ab平面延伸的二维网状结构,聚合物中的溶剂水分子通过氢键连接在二维结构的内部。该配位聚合物的合成对于研究偶氮类配合物的光化学反应奠定了基础。     

Theoretical investigation on submicron particle penetration through circular tubes inside a porous medium

The analytical infinite series solution of submicron particle transport in a circular tube bounded by a porous wall, such as a pinhole, is determined under the slip velocity boundary condition, and the solution is verified by using the experimental data in the previous studies for the specific cases. The results show that particle penetration rate increases with the increase of the porous parameter, the axial pressure drop, and the pinhole radius, whereas it decreases with increasing the pinhole length. The penetration rate of nano-particles are more sensitive to the variation of these parameters. However, the differences between the penetrations of particles ranging from 0.3 μm to 1 μm are not evident because the diffusion becomes weak gradually in this size range. In addition, a further comparison is performed between the analytical solution and the existing studies, and approximate expressions are presented for accurate calculation of particle penetration rate through pinholes appearing in porous materials including filter devices and masks.     

Stability analysis of a class of uncertain switched systems on time scale using Lyapunov functions

This paper deals with the stability analysis of a class of uncertain switched systems on non-uniform time domains. The considered class consists of dynamical systems which commute between an uncertain continuous-time subsystem and an uncertain discrete-time subsystem during a certain period of time. The theory of dynamic equations on time scale is used to study the stability of these systems on non-uniform time domains formed by a union of disjoint intervals with variable length and variable gap. Using the concept of common Lyapunov function, sufficient conditions are derived to guarantee the asymptotic stability of this class of systems on time scale with bounded graininess function. The proposed scheme is used to study the leader–follower consensus problem under intermittent information transmissions.     

On the stability of impulsive functional differential equations with infinite delays

In this paper, the stability problem of impulsive functional differential equations with infinite delays is considered. By using Lyapunov functions and the Razumikhin technique, some new theorems on the uniform stability and uniform asymptotic stability are obtained. The obtained results are milder and more general than several recent works. Two examples are given to demonstrate the advantages of the results. Copyright © 2014 John Wiley & Sons, Ltd.     

大散射角散斑场中有关相位奇异新特性的研究

利用散斑场和参考光的干涉提取散斑场复振幅和相位, 研究了不同散射角下散斑场相位的分布规律以及相位奇异处光波复振幅实部零值线和虚部零值线夹角、光强等值线离心率的统计特性. 在大散射角散斑中发现了一种新的相位奇异现象, 即相位奇异线; 研究了相位在跨越奇异线时的突变规律及涡旋状相位的分布特征, 发现在相位奇异线处存在着呈双曲线或抛物线状的光强等值线.     

以二乙烯硫/砜基为中心的新型电荷转移分子双光子吸收特性

理论研究分子结构与双光子吸收性质之间的关系对于指导实验者设计与合成功能分子材料具有重要意义. 在杂化密度泛函水平上, 利用响应函数方法, 计算了一类以二乙烯硫/砜基为中心的新型电荷转移分子的双光子吸收截面, 并在相同计算水平上, 与联苯乙烯类强双光子吸收分子做了比较; 以新型电荷转移分子为基础, 利用异构效应, 设计出了可以增强双光子吸收强度的分子结构. 研究表明, 在可应用波长范围内, 该系列分子表现出较强的双光子吸收响应, 与相似共轭长度的强双光子吸收分子具有相同量级的双光子吸收截面; 二乙烯硫/砜基在分子中心作为吸电子基团可以形成有效的电荷转移分子; 改变咔唑基的连接方式可以有效提高双光子吸收截面. 该研究为实验合成新型双光子吸收分子材料提供了理论依据.     

Hierarchical NiCo2O4 microspheres assembled by nanorods with p-type response for detection of triethylamine

The morphological and structural design provides an efficient protocol to optimize the performance of gas sensing materials. In this work, a gas sensor with high sensitivity for triethylamine (TEA) detection is developed based on p-type NiCo₂O₄ hierarchical microspheres. The NiCo₂O₄ microspheres, synthesized by a hydrothermal route, have a three-dimensional (3D) urchin-like structure assembled by nanorod building blocks. The structure-property correlation has been investigated by powder X-ray diffraction, X-ray photoelectron spectroscopy, transmission electron microscope, scanning electron microscope, N₂ adsorption-desorption tests and comprehensive gas sensing experiments. The influence of calcination temperature on the morphological structure and sensing performances has been investigated. Results reveal that the material annealed at 300 °C has a very large specific surface area of 125.27 m²/g, thereby demonstrating the best TEA sensing properties including high response and low limit of detection (145 ppb), good selectivity and stability. The further increase of the calcination temperature leads to the collapse of the 3D hierarchical structure with significantly decreased surface area, which is found to decline the sensing performances. This work indicates the promise of ternary p-type metal oxide nanostructures for application in highly sensitive gas sensors.     

利用手持技术探究酸碱性对高锰酸钾氧化性的影响

高锰酸钾作为常用的氧化剂,其氧化性强弱与体系酸碱性相关。通过手持技术,利用氧化还原电势(ORP)传感器和pH传感器去探究体系酸碱性对高锰酸钾氧化性的影响。实验发现:pH在酸性条件下,高锰酸钾溶液的氧化性明显增强,随着体系pH的减小,氧化性继续增强;在碱性条件下,其氧化性明显减弱,随着体系pH的增大,其氧化性继续减弱。实际实验中需要根据各种综合因素选用适宜酸碱性的高锰酸钾溶液做氧化剂。