Convenient preparation of N-8-quinolinyl benzenesultams as novel NF-κB inhibitors

An efficient synthesis of a series of N-8-quinolinyl benzenesultams as novel NF-κB inhibitors was described via diazotization-induced cyclization of easily accessible N-8-quinolinyl-2-aminobenzenesulfonamides.     

Detection of the photochemical intermediate processes in phycobiliproteins

The delayed luminescence was applied to detect the intermediate processes of the excitedstate decay in the selectively excited phycobiliproteins. Phosphorescence spectra of the five types of phycobiliproteins, R-PE, CPC, APC, R-PC, PEC were reported in this article. The five phycobiliproteins showed different phosphorescence yields, the sequence of which was the same as that of the singlet oxygen yields. Based on the observation, it can be concluded that each of the chromophores possesses a characteristic phosphorescence emission. The delayed luminescence spectra of APC at different aggregation states (trimer, monomer and denatured APC) are researched. The lower aggregation APC showed less phosphorescence because of relative loose structures and less interaction with the surrounding proteins, while the denatured APC showed delayed fluorescence instead of phosphorescence because of triplet-triplet annihilation.     

Evolutionary structural optimisation using an additive algorithm

The evolutionary structural optimisation (ESO) method has been under continuous development since 1992. Traditionally, the method was conceived from the engineering perspective that the topology and shape of structures were naturally conservative for safety reasons and therefore contained an excess of material. To move from the conservative design to a more optimum design would therefore involve the removal of material. Thus the ESO method started from a design space much bigger than the optimum and the final topology or shape emerged by a process of removal of unwanted/inefficient/lowly stresses material. The original algorithms allowed for two forms of evolution. One was there the understressed material could be removed from anywhere in the allowable design space, and with compensation for checker-boarding this produces an optimum topology under the prescribed environments. The second form only allows removal from the surface or parts of the surface (called nibbling in the ESO lexicon); this produces a Min–Max situation where the maximum surface stress is reduced to a minimum. It has been demonstrated that the ESO process produces a surface that is an iso-stress contour thus satisfying the Min–Max optimality criterion. The present paper addresses the opposite evolutionary process whereby the structure evolves from a base which is the minimum structural form required to carry the load regardless of the magnitude of the stress levels. Material is added in the proximity of high stress to ameliorate its effect and hence the final structural form emerges. Only singly connected regions are formed in the present analysis and thus the additive ESO process is the opposite of the nibbling SO, mentioned above, that produces optimum surface shapes. The paper presents a brief background to the current state of structural optimisation research. This is followed by a discussion of the strategies for the additive ESO (AESO) algorithm and two examples are presented.     

Single-Mode Parabolic Gain-Guiding Optical Fiber with Core Diameter up to 200?μm

In this paper, a new type of gain guiding fiber is presented, with a parabolic-profile for both the gain and index guiding. Theoretical investigation shows that the core diameter of such fiber may be up to 200 μm while propagating with single-mode.     

SYNTHESIS AND CHARACTERIZATION OF SILAZANE OLIGOMER CONTAINING 1,1,3,3,5,5-HEXAMETHYLCYCLOTRISILAZANE

A new silazane oligomer containing cyclotrisilazane was synthesized by KH-catalyzed dehydro-coupling reactionsbetween diphenylsilane and 1,1,3,3,5,5-hexamethylcyclotrisilazane (D_3~N).     

Synthesis, structure and photoluminescence of [Cu(acac)(dppe)]n with novel 1D zigzag chain-like motif

A novel complex [Cu(acac)(dppe)]_n (1) [acac = acetylacetone; dppe = 1,2-bis(diphenylphosphino)ethane] was obtained by solution reactions and structurally characterized by X-ray diffraction. The crystal structure analysis indicates that the title complex is characteristic of a polymeric chain formed by the dppe ligands bridging neighboring copper centers. The copper atom is in a distorted tetrahedral geometry. Photoluminescent investigation reveals that the title complex displays a strong emission in bluelight region.     

多形性相变的分子动力学模拟

 本文利用分子动力学方法研究了KCl晶体在ρ＝ρ₀时的温度相变。面心立方（fcc）和体心立方（bcc）两种结构的径向分布函数随温度的变化的情况说明，在高压下，发生着bcc结构相fcc结构的转变，bcc结构是不稳定的。为了选取合理的势参数，利用了分子动力学程序在T＝0时的性质，计算了NaCl和KCl晶体的零温状态方程，研究了它们在压力作用下发生的多形性相变。计算表明，NaCl和KCl晶体将分别于18.8 GPa和5.9 GPa发生从fcc到bcc的多形性相变，这些值相当接近实验结果。着说明本文选用的势参数势有一定精度的。     

A new reverse Hilbert-type inequality with a best constant factor

In this paper, we give a new reverse Hilbert-type inequality with a best constant factor and some parameters. As application, we consider the equivalent form and some particular results.     

Continuous-time portfolio selection with liability: Mean–variance model and stochastic LQ approach

In this paper we formulate a continuous-time mean–variance portfolio selection model with multiple risky assets and one liability in an incomplete market. The risky assets’ prices are governed by geometric Brownian motions while the liability evolves according to a Brownian motion with drift. The correlations between the risky assets and the liability are considered. The objective is to maximize the expected terminal wealth while minimizing the variance of the terminal wealth. We derive explicitly the optimal dynamic strategy and the mean–variance efficient frontier in closed forms by using the general stochastic linear-quadratic (LQ) control technique. Several special cases are discussed and a numerical example is also given.     

Molecular designing of organic conductor based upon the model of polypyrrole

The electronic structure and properties of polypyrrole (p-Pyr) based substituting by the group of pyrazine (Pyz) and their model compounds were studied by the density functional theory (DFT) at the B3LYP level with 6-31G* basis set. The bond length, the topological analyses and nucleus-independent chemical shifts (NICS) were analyzed and correlated with the electronic properties. The bond length of all compounds is reduced with the increase in the degree of polymerization, and the band gap of these compounds is decreased. The change of NICS shows that the conjugation degree in central section of the polymeric axis is stronger than that in outer section, and the structure of central part was close to quinoid structure in polymers. The theoretical results suggest that the band gap of p-Pyz (polymer of Pyz) (0.37 eV) is much smaller than the band gap of polypyrrole (1.84 eV). The narrow band gap, large HOMO and LUMO bandwidths and small effective masses make p-Pyz have a remarkable elevation of the conductivity, so it may be considered as a very good candidate for conducting material.