RuH2和RuN2电子组态与光谱性质的从头计算

用量子化学从头算方法在B3LYP/6 311G 的水平上 ,研究了RuH2 和RuN2 可能的电子组态和光谱性质 .结果表明 ,RuH2 的3 B2 和5Σ-态对应于静电作用的物理吸附态 .RuN2 的一重态和三重态的计算结果跟钌单晶面上的实验值相接近 .而RuN2 在C∞v对称性时 ,五重态5Σ-的计算频率比实验值稍低 .在C2v对称性时 ,五重态的计算频率值则更低 ,3 B2 和5A1态不能稳定存在     

交通灯控制下城市主干道双车道多速元胞自动机交通流模型研究

提出一个城市主干道双车道多速元胞自动机交通流模型，此模型采用开放性 边界条件，在考虑诸多实际因素影响情况下，研究了主干道中车站的设置、交通灯绿信比对 车流量和车流速度的影响.计算机模拟所得到的基本图（流量 速度图）能较好地反映在交 通灯控制下城市主干道交通流真实状况. 关键词： 元胞自动机模型 交通流 主干道     

有源光放大器链路中交叉相位调制的不稳定性

利用两种方法研究了有源放大器波分复用系统光纤链路中交叉 相位调制的不稳定性．首先利用非线性薛定谔耦合方程，在小幅度扰动下，研究了正常色散 和反常色散光纤中的交叉相位调制不稳定性. 由于相位噪声涨落，利用分裂步长傅里叶 变换法与Monte-Carlo法，模拟了有源放大器链路中反常色散和正常色散情况下的调制不稳定性. 两种方法得到的结论基本一致. 关键词： 调制不稳定性 交叉相位调制 斯托克斯带 反斯托克斯 带     

溶胶-凝胶法制备小颗粒(Y,Gd)BO_3∶Eu及其表征

用溶胶 凝胶方法制备了平均粒径为 1～ 2 μm的小颗粒、高发射效率的 (Y ,Gd)BO3 ∶Eu红色发射荧光体。用XRD、SEM、粒度分析和PL光谱对荧光体作了表征和研究。常规固相反应合成 (Y ,Gd)BO3 ∶Eu需在 1 2 0 0℃以上才能形成均一的固溶体。而溶胶 凝胶法制取稀土正硼酸盐 80 0℃灼烧已可形成均一的单相 (Y ,Gd)BO3 ∶Eu,在 1 1 0 0℃可得到发光亮度最高的荧光体。它的亮度是常规固相反应于 1 2 0 0℃制得的荧光体的 1 2 0 %。采用溶胶 凝胶法制取 (Y ,Gd)BO3 ∶Eu荧光体 ,可在相当宽的实验条件范围内得到小粒径、窄分布和高亮度的荧光体 ,且有良好的颗粒形貌。     

PURIFICATION OF L-METHIONINE AND N-ACETYL-D-METHIONINE FROM THE MIXTURE OF ENZYMATICALLY DEACYLATED N-ACETYL-DL-METHIONINE

1. INTRODUCTION Methionine, namely 2-amido-4-thiomethyl butyric acid with a structure of CH3SCH2CH2CHCOOH, is one of the essential amino acids and has two natural enantionmers, D and L-methionine. The mixture of L- and D-isomers can be used as analeptics or nutritive additives to maintain the equilibrium of amino acids of feed [1,2]. L-methionine can release active methyl and accelerate the synthesis of choline, which further speeds up the conversion of the lipid accumulated in liv…     

Microwave Synthesis, Characterization and DNA-binding Properties of a New Cobalt（ Ⅱ ） Complex with 2,6-Bis（benzimidazol-2-yl）pyridine

A new cobalt(Ⅱ) complex with tridentate ligand 2, 6-bis (benzimidazol-2-yl)pyridine has been synthesized by microwave irradiation method and characterized by elemental analysis,electrochemical and spectral methods. The binding of the complex with calf thymus DNA has also been investigated by absorption and fluorescence spectra.     

Baker＇s Yeast Mediated Reduction of Optically Active Diketone

Baker‘s yeast mediated reduction of optically active diketone is described. The two keto groups are efficiently differentiated and the ee value of the recovered material is considerably raised. It affords highly optically active key intermediates efficiently for the synthesis of natural polyhydroxylated agarofuran products.     

Synthesis and Photocytotoxicity of Mono-functionalised Porphyrin with Valine Moiety

A mono-funtionalised tetraphenylporphyrin (TPP) bearing valine moiety at the phenyl ring was synthesized for photocytotoxicity examination in four steps, starting from regiospecific mono-nitration of TPP at the phenyl ring. The in vitro photocytotoxicitic effect against SPC-Al adenocarcinona cell line was tested.     

Galerkin method for optimal control of second‐order evolution equations

This paper presents the Galerkin approximation of the optimization problem of a system governed by non‐linear second‐order evolution equation where a non‐linear operator depends on derivative of the state of the system. The control is acting on a non‐linear equation. After giving some results on the existence of optimal control we shall prove the existence of the weak and strong condensation points of a set of solutions of the approximate optimization problems. Each of these points is a solution of the initial optimization problem. Finally we shall give a simple example using the obtained results. Copyright © 2004 John Wiley & Sons, Ltd.     

Modelling of an underground waste disposal site by upscaling

In this paper, we study the global behaviour of an underground waste disposal in order to have an accurate upscaled model suitable for the computations involved in safety assessment processes. We start from a detailed model describing the transport of pollutant leaking from a high number of units. Using the method of homogenization, going to the limit, we obtain first a macroscopic model where the sources are now appearing globally. Then we compute a first‐order matched asymptotic expansion and we give the error estimates for this approximation. Copyright © 2004 John Wiley & Sons, Ltd.