用蛋白质作探针共振瑞利散射和共振非线性散射法测定硫酸软骨素A

在pH值为2.5~4.0的BR缓冲溶液介质中,牛血清白蛋白(BSA)、糜蛋白酶(Chy)和α-淀粉酶(α-Amy)等蛋白质与酸性多糖硫酸软骨素A(CS)形成结合物。 此时将会使共振瑞利散射(RRS)和二级散射(SOS)、倍频散射(FDS)等共振非线性散射的强度显著增大。 在蛋白质过量时,3种散射增强(ΔIRRS、ΔISOS和ΔIFDS)均在一定范围内与CS的浓度成正比,方法具有高灵敏度。 当用Chy、BSA和α-Amy作探针时,3种散射法对于CS的检出限分别在1.4~5.8 μg/L、2.0~13.2 μg/L和1.8~9.6 μg/L。 其中以Chy-CS体系的RRS法最灵敏(检出限1.4 μg/L),可用于痕量CS的测定。 研究了反应体系的RRS、SOS和FDS的光谱特征、适宜的反应条件和影响因素,并以Chy-CS体系为例考察了共存物质的影响,方法有良好的选择性,将其用于滴眼液中CS的测定,取得了较好的结果。     

Controllability for a class of second-order evolution differential inclusions without compactness

In this paper, we discuss the existence and controllability for a class of second-order evolution differential inclusions without compactness in Banach spaces. By applying the technique of weak topology and Glicksberg–Ky Fan fixed point theorem, we prove our main results without the hypotheses of compactness on the operator generated by the linear part and any conditions on the multivalued nonlinearity expressed in terms of measures of noncompactness. Further, we extend our study to existence and controllability of second-order evolution differential inclusions with nonlocal conditions and impulses. Finally, an example is given for the illustration of the obtained theoretical results.     

对苯二甲酸二苯酯类液晶化合物光谱和二阶非线性光学性质的理论研究

在密度泛函理论B3LYP/6-31G*水平上计算对苯二甲酸二苯酯类液晶化合物分子的几何结构、振动光谱、电子光谱和非线性光学性质, 分析讨论端接基对其光谱与非线性光学性质的影响. 结果表明, 端接基的引入对该类分子的几何结构影响不大. 烷氧基的链长对分子振动光谱的影响很小, 端基引入CN时, C＝O的伸缩振动频率蓝移9 cm^－1. TD-DFT计算表明, 最大吸收光谱源于分子中HOMO→LUMO的p→p*跃迁, 对应的最大吸收波长值在313～375 nm之间, 属于紫外区. 端接强供电子基团可以提高分子的二阶非线性光学性质.     

Accurate Gaussian basis sets for the H2O molecule generated with the molecular improved generator coordinate Hartree–Fock method

The molecular improved generator coordinate Hartree–Fock (MIGCHF) method is used to generate accurate basis sets of primitive Gaussian-type functions for the H₂O molecule. Sequences of increasing size atom centered basis sets are employed to explore the accuracy that can be achieved with this method. Using the O(24s14p8d5f2g1h);H(22s9p5d2f1g) basis set, the HF and second-order electron correlation energies of the H₂O ground state at the experimental geometry are computed as −76.0674680 and −0.3491935 hartree, respectively. The HF energy is in error by 20 μhartree and the second-order correlation energy corresponds to 96.5% of an estimate of the limiting value. The relevance of the present calculations is to show the accuracy that can be achieved in studies of small polyatomic molecules with the MIGCHF method.     

四磺基铁(Ⅲ)酞菁二级散射和反二级散射法测定人血清白蛋白

在pH2．0的Clark-Lubs缓冲液中,人血清白蛋白与四磺基铁(Ⅲ)酞菁结合而使二级散射和反二级散射急剧增强。在0～2．3mg／L和0～3．4mg／L浓度范围内,二级散射和反二级散射的增强与人血清白蛋白浓度呈线性关系,检出限分别为0．40mg／L和0．16mg／L。还考察了某些共存物质的影响,讨论了反应机理。     

Existence of Global Solutions for a Class of Abstract Second-Order Nonlocal Cauchy Problem with Impulsive Conditions in Banach Spaces

In this paper, we are concerned with a class of abstract second-order nonlocal Cauchy problem with impulsive conditions in Banach spaces. First, we study the existence of mild solutions for a class of second-order nonlocal Cauchy problem with impulsive conditions in Banach spaces on an interval [0,a]. Later, we study a couple of cases where we can establish the existence of global solutions for a class of abstract second-order nonlocal Cauchy problem with impulsive conditions in Banach spaces. We apply our theory to study the existence of solutions for impulsive partial differential equations.     

三层流体界面内波的二阶Stokes解

以小振幅波理论为基础，利用摄动方法研究了三层密度成层状态下的界面内波，求得了三层成层状态下各层速度势的二阶渐近解及界面内波波面位移的二阶Stokes解.结果表明：一阶解为正弦波解，与传统线性理论的结果相一致；二阶解描述了界面波的二阶非线性修正及两界面波之间的非线性相互作用；一阶解及二阶解都依赖于各层流体的厚度及密度.Umeyama导出的理论结果为本文的特殊情形. 关键词： 三层密度成层流体 内波 二阶Stokes解 小振幅波理论     

Model-Free Analysis of Mixtures by NMR Using Blind Source Separation

The concept of blind source separation is described and examples of its use in 1D and 2D NMR spectroscopy are presented. The goal of this data processing method is to extract the spectra of components molecules when only mixtures are available.     

亚烷基卡宾与甲醛环加成反应机理的理论研究

用二阶微扰理论研究了单重态亚烷基卡宾与甲醛发生的三种环加成反应的机理 ，采用MP2/6－31G~*方法计算了势能面上各驻点的构型参数、振动频率和能量。根 据能量数据可以预言环加成反应（1）的a途径将是单重态亚烷基卡宾与甲醛环加成 反应的主要反应通道，该反应由两步组成：（I）亚烷基卡宾与甲醛生成了一富能 中间体（INT1a），是一无势垒的放热反应，（II）中间体异构化为产物亚烷基环 乙烷，其势垒为24.1 kJ·mol~(-1)(MP2/6-31G~*)。     

三级相互作用对聚亚甲基链末端距四次矩的影响

本文用三级相互作用近似理论导出了高分子链末端距的四次矩的计算公式。计算聚亚甲基链的末端距四次矩,并同二级相互作用的结果进行了比较。对于聚亚甲基链,三级相互作用近似的四次矩小于二级相互作用近似的四次矩。