钙钛矿型La_((1 x)/2)Sr_((1-x)/2)Co_(1-x)Cu_xO_3催化CO氧化活性与表征

研究了钙钛矿型LaSrCoCu_xO_3催化剂对CO氧化反应的催化活性及其表面氧的催化作用．结果表明，x＝0．4的催化剂对CO氧化具有最高催化活性，常压及本实验条件下CO完全氧化的最低温度为168℃；催化剂均为氧缺陷化合物，吸附于表面晶格氧缺陷上的吸附氧是CO氧化反应的活性氧物种；并发现催化剂中存在有非常价态的C04 ，认为CO氧化反应是通过吸附氧调变Co3 和Co4 价态而进行．     

Quantum chemistry investigation on the active site of Mn-SOD

In this paper, we carried out a theoretical study on the active site structures of the Mn-SOD with ab initio Hartree–Fock SCF method, and analyzed the molecular orbital energies, charges and atomic orbital contribution to the frontier molecular orbital.     

负载咖啡因-活性炭新吸附材料对钼(VI)的吸附行为的研究

以生物碱（咖啡因）为衍生化试剂，用浸渍法使其负载于活性炭（ＡＣ）上，制成一种新的金属阴离子吸附材料———负载咖啡因－活性炭（ＣＡＣ）。用ＩＣＰ－ＡＥＳ研究了该吸附材料对金属阴离子［Ｍｏ７Ｏ２４］６－的吸附性能；考察了其化学稳定性；还研究了不同浓度硫酸和氨水对待测物吸附率和解脱率的影响及共存离子的干扰影响。     

Controlled synthesis of poly(acetone oxime acrylate) as a new reactive polymer: Stimuli-responsive reactive copolymers

Acetone oxime acrylate has been synthesized as a new active ester monomer. Free radical polymerization yielded a reactive polymer soluble in various organic solvents, such as chloroform, dioxane, DMSO, acetone, methanol, dichloromethane, DMF, and ethanol. Controlled radical polymerization of acetone oxime acrylate was successfully conducted using the RAFT, NMP and Iniferter method. Partly polymer analogous reaction with N-isopropylamine resulted in the reactive copolymer poly(N-isopropylacrylamide-co-acetone oxime acrylate), which featured a lower critical solution temperature (LCST) of 61 °C in water. Further, the reactivity of the copolymer was exemplary proven by complete reaction with ammonia yielding poly(N-isopropylacrylamide-co-acrylamide), which does not possess a LCST.     

Neue acetonylsubstituierte Azole I. 5-Acetonyl-1,2,4-oxadiazole

Aliphatic amidoximesR—C (NH₂)=NOH react with diketene to yield 5-acetonyl-3-alkyl-1,2,4-oxadiazoles, which are susceptible to a wide variety of reactions at the keto-group as well as at the methylene-group. Their transformations into 1-methyl-2-oxadiazolyl-vinylN,N-dimethylcarbamates, 2-chloro-1-oxadiazolylpropenes, 1-oxadiazolyl-2-(1,2,4-triazol-1-yl)propenes, 1,1-dichloro-1-oxadiazolylacetones and 3-hydroxy-2-oxadiazolyl-crotonic amides are described as well as their reactions with diazonium salts, with sodium nitrite and with carbon disulfide. Further products obtained are carbamates of of 1-oxadiazolyl-2-oxo-propane-1-oximes, 2-chloro-2-oxadiazolylvinyl phosphates and an oxadiazolyl pyrimidine.

Herrn Prof. Dr.Klaus Weissermel zu seinem 60. Geburtstag.     

Histidine in enzyme active centers.

The presence of histidine in the active center of an enzyme can be demonstrated by kinetic measurements, chemical modification, NMR spectroscopy or X-ray structure analysis. Histidine is the only naturally occurring amino acid to contain an imidazole residue as a side chain. The role of histidine in enzyme catalysis depends, inter alia, upon the special features of the imidazole residue: it thus tends to form hydrogen bonds, combines donor and acceptor properties and can take part in either nucleophilic or base catalysis. In some of these enzymes the position of each atom is known; however, the theories as to how the catalysis proceeds at a molecular level are controversial.     

高活性钛镀铂电极

在电沉积过程中采用超声波振荡技术，选择最佳条件可制备牢固高活性然镀铂电极，超声波振荡技术改善他镀层与基底的粘结力。电极活性与双层电容有关，并旭因于表面粗糙度。     

主动冷却点阵夹层防热结构温度响应计算模型北大核心CSCD

针对点阵夹层结构主动热防护问题,建立了夹层结构面板和芯体导热与冷却剂对流耦合的非稳态传热理论模型,利用有限体积法离散控制方程并在MATLAB中进行了迭代求解.模型首次考虑了面板与夹芯杆之间的收缩热阻,并利用分离变量法得到了收缩热阻的近似解析解.基于单胞模型和周期性边界条件,模拟得到了模型所需的表面对流传热系数h_(b)和h_(fin).最后,选取多单胞计算工况进行数值模拟和理论模型对比,并讨论了收缩热阻对模型预测精度的影响.结果表明:理论模型能够准确预测夹层结构及内部流体的温度变化,理论与仿真之间的最大误差不超过1%;随着外加热流密度不断增大,忽略收缩热阻使得计算结果造成的误差不断增大;与数值模拟相比,理论模型可显著地减少计算时间并节省计算资源,尤其适用于非均匀、非稳态复杂热载荷下点阵夹层结构的温度响应计算.     

Finding normal solutions in piecewise linear programming

Letf: ⁿ (–, ] be a convex polyhedral function. We show that if any standard active set method for quadratic programming (QP) findsx(t)= arg min _x ¦x¦²/2+t f(x) for somet> 0, then its final working set defines a simple equality QP subproblem, whose Lagrange multiplier can be used both for testing ift is large enough forx(t) to coincide with the normal minimizer off, and for increasingt otherwise. The QP subproblem may easily be solved via the matrix factorizations used for findingx(t). This opens up the way for efficient implementations. We also give finite methods for computing the whole trajectory {x(t)} _t 0, minimizingf over an ellipsoid, and choosing penalty parameters inL ₁QP methods for strictly convex QP.This research was supported by the State Committee for Scientific Research under Grant 8S50502206.