外场作用下C12H4Cl4O2的分子结构和电子光谱研究

各种环境毒物危害着人类的生产生活，二噁英更是严重危害人类的健康.C₁₂H₄Cl₄O₂（2，3，7，8-tetrachlorodibenzo-p-dioxin，TCDD）是二噁英中毒性最强的化合物，也是目前已知毒性最强的污染物.为研究TCDD外场效应，采用密度泛函理论方法优化了不同静电场0–0.025 a.u.（0–1.2856×10¹⁰ V/m）作用下TCDD分子的基态几何结构，得到了分子总能量；在此基础上，采用含时密度泛函理论方法对TCDD分子的紫外-可见（UV-Vis）吸收光谱在不同外电场下的变化进行了研究.结果表明：分子几何构型与电场大小呈现强烈的依赖关系，分子总能量随着外电场的增强而减小；伴随着外电场的增强，分子激发态的摩尔吸收系数逐渐减小，UV-Vis吸收峰显著红移.     

High-temperature electronic transport properties of La1−xCaxMnO3+δ (0.0?x?1.0)

La_1−xCa_xMnO_3+δ (0.0?x?1.0) samples were prepared and their resistivity and Seebeck coefficients were measured in the high-temperature range. Ca doping changes the ratio of Mn³⁺/Mn⁴⁺ and influences the electronic transport behavior markedly. With the increase of Ca concentration, the samples change from a p-type semiconductor to an n-type one and Seebeck coefficient becomes increasingly negative. Low doping (x=0.2) and high doping (x=0.8) induces the drop of the resistivity compared with undoped LaMnO_3+δ and CaMnO_3+δ samples due to the rise of carrier concentration. However, the resistivity of moderate-doped samples (x=0.4, 0.6) is larger than low- and high-doped samples because dopant scattering decreases carrier mobility.     

光谱法和电化学法研究甲硫氨酸二肽与DNA的相互作用

利用紫外-可见光谱、荧光探针、循环伏安等方法研究了甲硫氨酸二肽(Met-Met)与DNA的相互作用.结果发现:加入甲硫氨酸二肽后,DNA-Met-Met体系的紫外光谱呈减色效应,同时甲硫氨酸二肽的加入使得EB-DNA荧光强度减弱;循环伏安法表明,DNA的加入使得甲硫氨酸二肽的峰电流减小,峰位负移;Stern-Volmer方程说明二肽对DNA-EB的作用属于静态猝灭.这几种方法的实验结果都表明两者的作用模式为静电结合,多种计算方法得到两者作用的结合常数达到103 L/mol.     

车辆天窗气动噪声的数值分析与实验研究

本文从汽车天窗气动噪声的机理入手,利用与实车几何尺寸为1:5的简化模型进行了空腔绕流的数值计算,分析了其流场结构及气动噪声产生的原因。在低速静音风洞中进行了不同流速下的流场和声场实验研究,研究了天窗不同位置的速度剪切层变化,以及不同流速下的声压级变化,发现了除了特征频率下的风振噪声,还存在较大频率范围的气动噪声,其随着流速的增加有着明显的增大。     

一个新的非常规各向异性元的收敛性分析

构造了一个新的非常规各向异性Hermite型矩形单元并据此对二阶椭圆问题提出了一个混合元格式,同时给出了该格式的收敛性分析.     

Surface-enhanced Raman scattering of 4-mercaptobenzoic acid and hemoglobin adsorbed on self-assembled Ag monolayer films with different shapes

Polyvinylpyrrolidone (PVP)-protected silver nanostructures of various shapes, including nanocubes, nanospheres, and hybrid shapes with nanospheres and nanorods, on the surface of glass or Si substrates (PVP-Ag films) are prepared by using electrostatic self-assembly. With 4-mercaptobenzoic acid (4-MBA) as a probe molecule, it is demonstrated that the PVP-protected silver nanocubes films (PVP-Ag NCs) have better surface-enhanced Raman scattering (SERS) activity with an order of magnitude larger enhancement factors (EF) than the PVP-protected silver nanospheres films and the PVP-protected silver hybrid shapes films, which is confirmed by our numerical simulations. The EF of 4-MBA on the PVP-Ag NCs film are up to ~5.38 × 10⁶, and the detection limit is at least down to ~10^?8 M. The uniformity and reproducibility of the SERS signals on PVP-Ag NCs film are tested by point-to-point and batch-to-batch measurements. Meanwhile, the PVP-Ag films are also shown to be an excellent SERS substrate with good biocompatibility for hemoglobin detection. It is shown that the PVP-Ag NCs films can be used as excellent SERS substrate with good activity, uniformity, reproducibility, and biocompatibility and are promising for a myriad of chemical and biochemical sensing applications.     

Kinetics of non-isothermal decomposition of cinnamic acid

The thermal stability and kinetics of decomposition of cinnamic acid were investigated by thermogravimetry and differential scanning calorimetry at four heating rates. The activation energies of this process were calculated from analysis of TG curves by methods of Flynn-Wall-Ozawa, Doyle, Distributed Activation Energy Model, ?atava-?esták and Kissinger, respectively. There are only one stage of thermal decomposition process in TG and two endothermic peaks in DSC. For this decomposition process of cinnamic acid, E and logA[s^?1] were determined to be 81.74 kJ mol^?1 and 8.67, respectively. The mechanism was Mampel Power law (the reaction order, n = 1), with integral form G(α) = α (α = 0.1–0.9). Moreover, thermodynamic properties of ΔH ^≠, ΔS ^≠, ΔG ^≠ were 77.96 kJ mol^?1, ?90.71 J mol^?1 K^?1, 119.41 kJ mol^?1.     

Algebro-geometric Constructions of Quasi Periodic Flows of the Discrete Self-dual Network Hierarchy and Applicationsℰ

In this paper we obtain the discrete integrable self-dual network hierarchy associated with a discrete spectral problem. On the basis of the theory of algebraic curves, the continuous flow and discrete flow related to the discrete self-dual network hierarchy are straightened using the Abel-Jacobi coordinates. The meromorphic function and the Baker-Akhiezer function are introduced on the hyperelliptic curve. Quasi-periodic solutions of the discrete self-dual network hierarchy are constructed with the help of the asymptotic properties and the algebra-geometric characters of the meromorphic function, the Baker-Akhiezer function and the hyperelliptic curve.     

不可压磁流体力学方程组的高精度数值解法

为数值求解低雷诺数下不可压流体在电磁场作用下的流动,提出一种四阶紧致差分方法.由二维原始变量的MHD方程组出发,推导出具有较少未知量的电流密度-涡量-流函数形式MHD方程组.建立了求解二维非定常不可压MHD方程组的电流密度-涡量-流函数形式的四阶精度紧致差分格式.为验证本文提出的高精度紧致差分方法的精确性和可靠性,对有解析解的二维非定常不可压MHD方程组的初边值问题进行数值模拟,数值结果证明本文所建立的高阶紧致格式精确有效并且无条件稳定.