超临界NaCl水溶液的分子动力学模拟

采用分子动力学模拟的方法对超临界NaCl水溶液的微观结构进行了研究.模拟发现在所研究超临界条件下,密度的变化比温度的变化对超临界NaCl水溶液的微观结构影响更大.温度及密度对Cl－ H2O径向分布函数的影响比对Na＋ H2O径向分布函数的影响要大.超临界条件下,各gNa＋－Cl－在0.261 nm处出现峰值,表明Na＋、Cl－之间发生了离子的缔合.超临界条件下,随温度增加,缔合作用增强；随密度增加,缔合作用减弱.本文工作为建立可适用于超临界条件下的电解质热力学模型提供了依据.     

Mixed Cationic‐nonionic Surfactants and pH Adjustment Route to Synthesize High‐quality MCM‐48

Using the mixture of cetyltrimethylammonium bromide (CTAB) and p‐Octyl polyethylene glycol phenyl ether (OP‐10) as templates, siliceous MCM‐48 materials can be synthesized with low molar ratio of CTAB to silica (0.139:1) and low concentration of mixed surfactants (ca.5%) and within a wide range of OP‐10/CTAB ratio (0.08?0.25). The materials were characterized by X‐ray powder diffraction, N₂ adsorption/desorption isotherm, TEM, TG‐DSC and ²⁹Si MAS NMR. Measurements indicated that the use of mixed surfactants allowed better condensation and higher ordering of the cubic mesostructure; at the same time, some properties of these materials were sensitive to the OP‐10/CTAB ratio. It was also found that the reduced pH of the gel which had been crystallized for a certain time gave a highly reproducible synthesis with a high silica yield (about 95%). Furthermore, the reaction mechanism of the synthesis is discussed in detail.     

Synthesis of a Masked p -Quinone Methide β -Lactam as an active metabolite of nocardicins

Nocardicin A analogues 30, 34 , and 38 as well as the highly strained quinone methide 43 were synthesized. β -Lactam 34 was found biologically active against several Gram-negative microorganisms in vitro; pyridinium N-oxide derivative 38 possessed activity against Gram-positive S. aureus bacterium. Masked p-quinone methide β -lactam 43 exhibited significant antimicrobial activity in vitro. A mechanism involving an oxidation in vivo is proposed for the unprecedented biological properties of nocardicins.     

CuO-BaO/SiO2催化剂的结构表征

以XRD、XPS和EXAFS手段对CuO－BaO／Sic2催化剂及其还原态的结构进行了研究．结果表明，在CuO－BaO／SiO2体系中铜和钡都是以氧化态的形式存在，超细SiO2载体对所负载的CuO的结构有影响．随着样品负载量的逐渐降低，Cu－O和Cu－Cu睡的健长和配位数逐渐征小，而且低载量样品的健长和配位数减小的幅度最大．在总负载量＞13．39％的样品中，CuO以晶相的形式存在；总负载量＜13．39％的样品中，CUO呈现单层分布的高分出状态．还原态样品中钢以本价铜的形式存在，随负载量的降低，还原态Cu－Cu健的镇长和配位数也分别呈现出逐渐减小的趋势．还原态中心铜原子在催化剂表面的分布状态基本上保持了氧化态催化剂中CuO物相的分市状态．     

交替三线性分解算法与反相高效液相-二极管阵列检测方法相结合同时测定苯二酚的位置异构体

 利用交替三线性分解算法与反相高效液相 二极管阵列检测 (RP HPLC DAD)相结合 ,在洗脱时间为1 0 86min～ 1 399min(间隔 1 / 1 50min)、紫外吸收波长为 2 68nm～ 2 98nm(间隔 1nm)时对苯二酚位置异构体的重叠及光谱体系进行了分辨研究。分辨结果与实际结果一致。同时测定了水溶液中共存的邻苯二酚、间苯二酚和对苯二酚的含量 ,回收率分别为 (1 0 0 1± 1 0 ) % ,(99 4± 1 4) % ,(1 0 0 5± 1 7) %。研究结果表明 :该方法定量快速准确 ,实验操作步骤简单 ,解决了在干扰物存在条件下三者很难同时分辨的问题。     

Adaptive Constrained Control of Unknown Strict Feedback Nonlinear Systems With Dead Zone Input北大核心CSCD

研究了具有死区输入的预设约束未知高阶严格反馈非线性系统的控制问题,提出了一种基于免疫函数的自抗扰预设漏斗约束自适应控制策略。首先,针对系统内部的未知问题,采用免疫函数与扩张状态观测器结合对系统内部未知项进行观测;其次,通过Lyapunov方法与漏斗控制相结合设计控制器,使得跟踪误差能够维持在预先设定的漏斗约束范围内;同时,利用双曲正切函数速率变化快这一特性设计自适应控制律,引入指令滤波器避免反步法中重复求导问题,分析证明了闭环系统所有信号的有界性。仿真实例表明了控制方法的有效性。     

Matrix semigroups—generators and relations

Some presentations for the semigroups of all 2×2 matrices and all 2×2 matrices of determinant 0 or 1 over the field GF(p) (p prime) are given. In particular, if <a, b, c‖ R> is any (semigroup) presentation for the general linear group in terms of generators $$A = \left( {\begin{array}{*{20}c} 1 & 0 \\ 1 & 1 \\ \end{array} } \right),B = \left( {\begin{array}{*{20}c} 1 & 1 \\ 0 & 1 \\ \end{array} } \right),C = \left( {\begin{array}{*{20}c} 1 & 0 \\ 0 & \xi \\ \end{array} } \right),$$ where ζ is a primitive root of 1 modulop, then the presentation $$\langle a,b,c,t|R,t^2 = ct = tc = t,tba^{p - 1} t = 0,b^{\xi - 1} atb = a^{\xi - 1} tb^\xi a^{1 - \xi - 1} \rangle $$ defines the semigroup of all 2×2 matrices over GF (2,p) in terms of generatorsA, B, C and $$T = \left( {\begin{array}{*{20}c} 1 & 0 \\ 0 & 0 \\ \end{array} } \right).$$ Generating sets and ranks of various matrix semigroups are also found.     

Crystal structures and voltammetric behavior of three copper(II) complexes derived from bulky Schiff bases

Three Schiff base copper(II) complexes have been prepared and characterized by elemental analysis, mass spectra, i.r., electronic spectra, _eff and X-ray crystal structures. Cyclic voltammetry studies on the complexes indicate a dependence of the cathodic potentials upon electronic effects, but independence on the solid state structure.     

Synthesis of Tetra—Schiff Base Macrocyclic Compound Containing Benzo—12—crown—4

Tetra-Schiff base macrocyclic compound containing benzo-12-crown-4 was synthesized via condensation of 2,6-diformyl-4-methyl-phenol with 4′，5′-diaminobenzo-12-C-4 promoted by proton. The compound was characterized by MS,IR ^1HNMR spectroscopy and elemental analysis.     

Investigation of Isomerization of 2—Seleno—1,3,2—diazaphospholidine Derivatives

For the first time the isomerization of 1,3,2-diazaphospholidine-2-sclenide dervatives in refluxing benzene in the presence of trace water was observed. The structures of isomerized products were determined by IR, ^1H NMR,^31P NMR, elemental analysis and X-ray crystallography. The mechanism of isomerization was also proposed.