Direct Synthesis of a Dimeric Mixed-Anions Bismuth(III) Complex: Synthesis and Structural Characterization of [Bi2(Phen)4(No3)4.4I0.6]I3 (A New Dimeric Compound)

A direct synthetic method of mixing Bi(NO₃)₃ and NaI with 1,10-phenanthroline yielded red crystals of [Bi₂(phen)₄(NO₃)_4.4I_0.6]I₃. In this complex the cationic part is in fact binuclear and contains two [Bi(phen)(NO₃)_1.7I_0.3] groups linked via a bridging NO^? ₃ anion. The I^? ₃ anion was not coordinated to bismuth(III) and the lone pair of valence electrons of the bismuth(III) ions appears to be stereochemically inactive. There are two independent NO^? ₃ anions, one coordinated to bismuth but another shares a position with I^? anion. The final results of crystallography show that 40% of these positions are occupied by NO^? ₃ anions and 60% by I^? anions that are coordinated to bismuth atom in bidentate fashion (NO^? ₃) and in unidentate fashion (I^?). An interesting point is that the I^? ₃ anion was produced by direct synthetic method (Branched tube method). There is a π-π stacking interaction between the parallel aromatic rings around the Bi(III) ion.     

On the formation mechanism for electrically generated exciplexes in a carbazole–pyridine copolymer

Although carbazole‐containing copolymers are frequently used as hole‐transporting host materials for polymer organic light‐emitting diodes (OLEDs), they often suffer from the formation of undesired exciplexes when the OLED is operated. The reason why exciplexes sometimes form for electrical excitation, yet not for optical excitation is not well understood. Here, we use luminescence measurements and quantum chemical calculations to investigate the mechanism of such exciplex formation for electrical excitation (electroplex formation) in a carbazole–pyridine copolymer. Our results suggest that the exciplex is formed via a positively charged interchain precursor complex. This complex is stabilized by interactions that involve the nitrogen lone pairs on both chain segments. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012     

Analytical and numerical solution for viscous dissipation effect on the heat transfer in a deformable channel

In this paper, shooting method and homotopy perturbation technique are applied for the flow analysis of temporal energy transport in a deformation channel with isothermal walls. An incompressible viscous fluid fills the space inside the channel. Analytical and numerical solutions are developed for the momentum and energy equations. The viscous dissipation effects are taken into account. Graphs for pertinent flow parameters are sketched and discussed. Comparison between the analytical and numerical solutions indicates an excellent agreement. It is noticed that behaviors of Prandtl and Eckert numbers on the temperature are qualitatively similar. Copyright © 2011 John Wiley & Sons, Ltd.     

Free (open) boundary condition: some experiences with viscous flow simulations

The free (or open) boundary condition (FBC, OBC) was proposed by Papanastasiou et al. (A new outflow boundary condition, International Journal for Numerical Methods in Fluids, 1992; 14:587–608) to handle truncated domains with synthetic boundaries where the outflow conditions are unknown. In the present work, implementation of the FBC has been tested in several benchmark problems of viscous flow in fluid mechanics. The FEM is used to provide numerical results for both cases of planar and axisymmetric domains under laminar, isothermal or non‐isothermal, steady‐state conditions, for Newtonian fluids. The effects of inertia, gravity, compressibility, pressure dependence of the viscosity, slip at the wall, and surface tension are all considered individually in the extrudate‐swell benchmark problem for a wide range of the relevant parameters. The present results extend previous ones regarding the applicability of the FBC and show cases where the FBC is inappropriate, namely in the extrudate‐swell problem with gravity or surface‐tension effects. Particular emphasis has been given to the pressure at the outflow, which is the most sensitive quantity of the computations. In all cases where FBC is appropriate, excellent agreement has been found in comparisons with results from very long domains. The formulation for Picard‐type iterations is given in some detail, and the differences with the Newton–Raphson formulation are highlighted regarding some computational aspects. Copyright © 2011 John Wiley & Sons, Ltd.     

(2+1)维Konopelchenko-Dubrovsky方程新的多孤子解

利用齐次平衡方法,将(2+1)维Konopelchenko-Dubrovsky方程转化为两个变量分离的线性偏微分方程,然后采用三种不同的函数假设,得到相应的常系数微分方程,通过求解特征方程,方便地构造出Konopelchenko-Dubrovsky方程新的多孤子解.     

相干振动动力学和高分辨非线性光谱学：空气/二甲亚砜液体界面的比较

研究了空气/二甲亚砜界面C?H伸缩振动的自由诱导衰减的相干振动动力学和亚波数高分辨宽带和频振动光谱．对于特定分子体系,频率域光谱测量和时间域动力学测量原则上应获得相同的信息．但对具有耦合或者重叠在一起的若干振动模式的分子体系,通过时域或者频域测量以获取光谱和动力学信息细节均非易事．对于振动光谱并非过于复杂的空气/二甲亚砜界面,基于亚波数高分辨宽带和频振动光谱的频域测量较超快时域测量更有益于获取界面结构和相干动力学定量信     

分支问题开折的强（r|s）稳定性与弱（r|s）稳定性

该文讨论了分支问题开折的强（r,s）稳定性及弱（r,s）稳定性,并给出了（r,s）无穷小稳定性、强（r,s）稳定性及弱（r,s）稳定性的等价性．     

最大均方差异统计量的一般界

经典的最大均方差异统计量MMDb(F,X,Y)和MMD2u(F,X,Y)基于等量假设(即m=n)来检验两组样本X={x1,x2,…,xm}和Y={y1,y2,…,yn}是否来自不同的分布.本文对样本等量假设进行了放松,推广了经典的最大均方差异统计量界,推导出当m≠n时统计量MMDb(F,X,Y)和MMD2u(F,X,Y...     

(2+1)维非对称 Nizhnik-Novikov-Veselov系统的新映射解及其局域结构

映射法是一种非常经典、有效和成熟的求解非线性演化方程的方法，其最大的特点是可以有多种不同形式的设解，使得最终求得的解丰富多彩. 利用改进的 Riccati 方程映射法和变量分离法，得到了(2+1)维非对称 Nizhnik-Novikov-Veselov 系统的新显式精确解.根据得到的孤波解，构造出该系统的峰孤子和分形孤子等局域结构，研究了两个孤立波的“追碰”现象. 关键词： 改进的映射法 (2+1)维非对称 Nizhnik-Novikov-Veselov 系统 局域结构 “追碰”现象     

气相中Fe+催化CO与N2O循环反应的理论计算研究

采用密度泛函UB3LYP/6–311+G(2d)方法计算研究了Fe+在基态和激发态与CO与N2O反应的反应机理。全参数优化了反应势能面上各驻点的几何构型,用频率分析方法和内禀反应坐标（IRC）方法对过渡态进行了验证,并用UB3LYP/6–311++G(3df,3pd)、单点垂直激发等方法分别进行各驻点单点能校正,四重态和六重态反应势能面交叉点CP确定,计算结果表明,该反应为两步反应,且反应机理都为插入—消去反应,势能面上的两个交叉点能够有效的降低反应的活化能,这在动力学和热力学上都是有利的。