Symmetry calculation for molecules and transition states

The symmetry of molecules and transition states of elementary reactions is an essential property with important implications for computational chemistry. The automated identification of symmetry by computers is a very useful tool for many applications, but often relies on the availability of three‐dimensional coordinates of the atoms in the molecule and hence becomes less useful when these coordinates are a priori unavailable. This article presents a new algorithm that identifies symmetry of molecules and transition states based on an augmented graph representation of the corresponding structures, in which both topology and the presence of stereocenters are accounted for. The automorphism group order of the graph associated with the molecule or transition state is used as a starting point. A novel concept of label‐stereoisomers, that is, stereoisomers that arise after labeling homomorph substituents in the original molecule so that they become distinguishable, is introduced and used to obtain the symmetry number. The algorithm is characterized by its generic nature and avoids the use of heuristic rules that would limit the applicability. The calculated symmetry numbers are in agreement with expected values for a large and diverse set of structures, ranging from asymmetric, small molecules such as fluorochlorobromomethane to highly symmetric structures found in drug discovery assays. The new algorithm opens up new possibilities for the fast screening of the degree of symmetry of large sets of molecules. © 2014 Wiley Periodicals, Inc.     

La(Ⅲ)-乙醇溶液微团簇理论和光谱研究

利用分子光谱和基于密度泛函理论的第一性原理,采用改进的TPSSTPSS泛函方法对C、H、O原子用6-31G基组并添加极化和弥散函数,对La原子选用Def2-SV(P)赝势基组,研究La3+/乙醇溶液微团簇构型。优化计算La3+在水溶液中的溶剂化结构,得出气相中的优化结果可以近似代替液相结果的结论;理论优化计算La3+/乙醇溶液可能存在的结构构型的结果表明,溶剂化数n=6时结构最稳定。采用荧光光谱和核磁共振实验对结果进行了验证,表明La3+的加入使荧光强度显著增强,在高浓度时生成的团簇构型比较稳定,且随着溶剂化数目的增加,O—H键长增大,La3+使其附近的质子产生强大的屏蔽效应,化学位移向高场移动,溶剂化数n=6时绝对误差最小,最稳定,与理论计算结论相吻合。     

石墨烯层数测量方法的研究进展

石墨烯具有高导电性、高韧度、高强度、超大比表面积等特点,在电子、航天工业、新能源、新材料等领域有广泛应用。对石墨烯层数测量方法的研究有助于深入理解石墨烯性能与微观结构之间的关系。本文着重阐述了包括光学显微镜、拉曼光谱、原子力显微镜和透射电镜等测量石墨烯层数的方法,同时比较了各种测量方法的优点及局限性,并指出石墨烯层数的测量方法还有待进一步完善。     

Ratiometric detection of Raman hydration shell spectra

The micro‐structure of hydration shell of solute in water is significant for understanding the properties of aqueous solutions. However the spectra of hydration shell are difficult to be obtained. Herein, a novel Raman ratio spectra, which is obtained through dividing the Raman spectra of aqueous solutions from the spectrum of water, was applied to deduce the spectra of hydration shell of organic (acetone‐D6) and inorganic compounds (NaNO₃, NaSCN, NaClO₄, Na₂SO₄, NaCl) in water. Those spectra of the hydration shell were employed to study the micro‐structures of the first hydration shells of anions, the number of water molecules in the first hydration shell of free anions and acetone‐D6, and the aggregation behavior of ions in the concentrated aqueous NaNO₃. The number of water molecules in the hydration shell was supported by our molecular dynamic simulations. The Raman ratio spectra can be widely employed to obtain the spectra of the first hydration shell, and it is helpful to understand the micro‐structure of aqueous solutions. Copyright © 2016 John Wiley & Sons, Ltd.     

Forced and mixed convection boundary layer flow along a flat plate with variable viscosity and variable Prandtl number: new results

The steady laminar boundary layer flow along a flat plate is studied taking into account the variation of fluid viscosity and fluid Prandtl number with temperature. In the forced convection case the plate moves with constant velocity and its temperature varies in power law with x. In the mixed convection case the plate temperature is constant and the fluid moves upwards due to an external free stream and due to buoyancy forces. The results are obtained with the direct numerical solution of the boundary layer equations. The study concerns the wall heat transfer, the wall shear stress and velocity and temperature profiles across the boundary layer. The results of the present work are different from those existing in the literature, which have been obtained with the assumption of constant Pr number.     

The effect of magnetic field on two-phase liquid metal flow

In this paper, the basic equations of two-phase liquid metal flow in a magnetic field are derived, and specifically, two-phase liquid metal MHD flow in a rectangular channel is studied, and the expressions of velocity distribution of liquid and gas phases and the ratioK ₀ of the pressure drop in two-phase MHD flow to that in single-phase are derived. Results of calculation show that the ratioK ₀ is smaller than unity and decreases with increasing void fraction and Hartmann number because the effective electrical conductivity in the two-phase case decreases. The Project is supported by the National Natural Science Foundation of China.     

圆柱尾流的绝对不稳定性

在水槽和低湍流度水洞中进行亚临界雷诺数圆柱尾流稳定性实验来流速度由零缓慢增长到一定值后保持不变,稳定足够长时间后,在流向某站位处给流场一个有限幅值的脉冲扰动,测量扰动前后相当长时间内下游尾流速度信号的变化情况当雷诺数处于高亚临界值时,未受扰动的尾流速度脉动很小,处于定常状态,但对近尾流进行脉冲扰动后,能够激发出不衰减的旋涡脱落发现扰动位置限制在圆柱后一定范围内才能有效,再往下游则扰动随时间衰减．说明圆柱近尾流中存在一个绝对不稳定区,在该区域内的扰动将在当地放大,经过复杂的演化,最后形成不衰减的旋涡脱落.     

一种扫描电镜准动态观察磨损表面形貌演变的方法

提出了一种扫描电镜准动态观察磨损表面形貌的方法－定位间断观察法，通过坐标定位和形貌特征定位，可简便，准确地确定跟踪观察位置。将试样表面的摩擦方向垂直于电子束的行扫描方向并使试样表面适度倾向二次电子探测器，可提高观察和拍摄效果，利用该方法观察了一种高铬铸铁中的（Ｆｅ，Ｃｒ）７Ｃ３碳化物与ＳｉＣ磨粒干滑动摩擦过程中的形貌演变。     

STATIC STUDY OF CANTILEVER BEAM STICTION UNDER ELECTROSTATIC FORCE INFLUENCE

I. INTRODUCTION For capacitor-like microelectromechanical systems (MEMS) structure[1??6], the voltage betweenthe structure and substrate causes attractive force. The sources of the voltage can be an arti?ciallymounted device[2 , 7??9] or the temporar…     

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提出用复数法来分析平面机构的运动，其优点在于分析问题时概念清晰，运算简便，且机构运动越复杂，优越性越明显，也为使用计算机编制程序提供方便