流体静高压下的锂离子导电性

本文改进实验方法,在0.0001—1.23GPa流体静高压下测量了整片非晶锂离子导体B₂O₃-0.7Li₂O-0.7LiCl-xAl₂O₃(x=0.05;0.15)及其粉末压片的离子电导率及激活体积。发现粉末压片电导率峰值是由非晶微粒间的接触电导及非晶微粒体电导两者叠加;对整片非晶电导率的压力效应用离子迁移通道的物理图象给出初步的微观解释。此外,还观测到氧化铝组分减少使电导率的压力转变点明显降低;测量出不同温度热处理以及300℃等温热处理4—20h后离子电导率-压力曲线的变化规律,仍可归因于非晶态相分离及两种非晶相的先后晶化。 关键词：     

CFD在燃煤细粒子凝聚过程中的应用

燃煤产生的细粒子富集了大量的有毒痕量元素,对大气环境和人类健康造成严重危害。本文针对燃煤细粒子的形成过程,在计算流体力学(CFD)的基础上,结合气溶胶动力学理论,模拟了烟气中细粒子在圆柱形流场中由于碰撞而凝聚的过程,并通过计算结果分析细粒子颗粒特征参量(速度、质量、直径和颗粒数目)随流场的变化趋势,为深入研究燃煤细粒子的形成演化机理提供理论基础。     

光参量啁啾脉冲饱和放大的增益稳定性

 光参量啁啾脉冲放大（OPCPA）在饱和放大区存在一个增益稳定点，据此设计了一个输出稳定的三级OPCPA系统；第一、二、三级分别选用准相位匹配的周期极化钛氧磷酸钾（PPKTP）晶体、LBO晶体和KDP晶体作为增益介质。饱和放大时，增益随泵浦光强度变化时的增益输出稳定性明显改善，在泵浦光强度抖动低于6%的情况下，各级光参量放大器OPA输出的增益抖动小于1%。前级采用准相位匹配的PPKTP晶体作为增益介质，在远低于破坏阈值的30MW/cm²的泵浦功率密度下，可得到2×10⁵的饱和放大增益和20%的能量转换效率。     

Cr3+：MgAl2O4晶体EPR参量及其电子精细光谱的研究

考虑了SS(Spin-Spin)作用和SOO(Spin-Other-Orbit)作用，采用完全对角化方法，结合自旋Hamiltonian理论，研究了Cr³⁺∶MgAl₂O₄晶体EPR参量及其吸收光谱，理论与实验符合甚好. 在此基础上，进一步研究了⁴A₂(3d³)离子EPR参量的微观起源. 研究表明，EPR参量起源于四种微观机制：(1) SO(Spin-Orbit) 耦合机制；(2) SS耦合机制；(3)SOO耦合机制；(4) SO～SS～SOO总联合作用机制. 在这些机制中，SO机制是最主要的.     

The Crystal Structure of N-Benzoyl-N''-(2-hydroxyethyl)-thiourea

Thiourea compounds are excellent agents of bioactive substance. A number of biological activities are associated with substituted thiourea derivatives. A survey of literature reveals that some work has been reported on benzoylthiourea, which has found plenty of applications as a facile and simple ligand in determination of trances of the transition metal and as an available starting material in preparation of a wide variety of metal complexes. In recent years,N-benzoyl-N'-(2-hydroxyethyl)-thiourea has attracted considerable attention as selective reagents for the liquid-liquid extraction and preconcentration of platinum group metals and its antifungle activity.As a part of our works in studying coordination behaviours of N-benzoyl-N'-(2-hydroxyethyl)-thiourea and its bioactivity, in view of these observations and in continuation of our previous works on it, the present work was reported on the crystal structure of N-benzoyl-N'-( 2-hydroxyethyl)-thiourea.The crystals structure in the monoclinic system and space group of P21/c of N-benzoyl-N'-(2-hydroxyethyl)- thiourea (C10H12N2O2S) was determined from single-crystal X-ray diffraction analysis, a = 17.083 (3) A, b = 4.5490 (10) A, c = 14.279 (3)A, a = 90.00°, a = 102.44(3)°, a = 90.00 °, Ⅴ = 1083.6 (4)A3, Z = 4, Dc = 1.375 Mg/m3, i (Mo Ka)= 0.280 mm-1, F(000) =472. The final R and u R are 0.0399 and 0.0881 for 783 observed reflections [Ⅰ＞26(Ⅰ)].Fig. 1 shows the molecular crystal structure of N-benzoyl-N'-(2-hydroxyethyl)thiourea indicating that the carbonyl and thiocarbonyl moieties are pointing in approximate opposite directions. The six atoms in the ring structure hydrogen bonded are almost in one plane. The N(2)-H proton pendant arm extends to the carbonyl oxygen atom, forms hydrogen bond between them.The existence of hydrogen bond in benzoyl-thiourea molecular six-membered ring structure has significant implications on coordination properties, suggest the possibility of intramolecular hydrogen bond controlled coordination behaviors of these potentially bidentate ligands. In the coordination compound reported by Bourne et al.,cis-bis(N-benzoyl-N'-propylthiourea)dichloroplatinum(Ⅱ), the two ligand molecules bind to Pt(Ⅱ)via the sulfur atoms only, the carbonyl oxygen atom being locked into hydrogen bond similar to that in the free ligands.     

Synthesis under Micromave Irradition and Crystal Structure of 4''-Acetylbenzo-15 -crown-5thiosemicarbazone

The title compound is a bifunctional receptors including a thiourea group and a crown ether ring. Due to many possible potentials as a new class of reagents for membrane transports,ion-selective electrodes as well as reaction catalysts, the design and synthesis of bifunctional receptors for simultaneous binding of cations and anions is of ongoning interest in srprarnolecular chemistry1-5. In bifunctional receptors, the binding sites for anions and cations are covalently linked so as to exhibit allosteric or cooperative complexation where the binding affinity for anions(cations)is modified as a result of the cation(anion) complexation.Literature[6] reported that the ability of the thiourea group to bind anions is significantly enhanced when Na+ is bound to the crown moiety. To date, however only a few receptors of this class have been reported.6-8In this paper, we report an improved procedure under microwave irradiation that gives higher yields of title compound and needs fewer reaction times than traditional method.The structure of this compound was determined by IR ,element analysis and X-ray analysis.Scheme 1 The reaction equationThe crystal belongs to triclinic crystal system, P-1 space group, a=0.9547(0)nm, b=1.3637(3)nm,c=1.6029(3)nm, α =75.33(3) , β =83.62(3) , γ =70.99(3) ,Z=4,Dc=1.335g/cm3,F(000)=816,R1= 0.0557 ,wR2=0.1281. It is assembled into a three-dimensionalsupramolecule by intermolecular hydrogen bonds.     

模拟纳米晶体原子分布及X射线散射理论图案

通过分子动力学方法模拟纳米晶体（1—3nm）的结构．利用模拟的结果，进行了X射线衍射及径向分布函数的模拟计算．结果表明：纳米晶体晶界呈短程有序，界面原子间距分布很宽；随着晶粒尺寸的减小，晶粒的畸变越大，原子体积常数也明显增大 关键词：     

测量慢弛豫介质的非线性折射率Z扫描方法

对非线性折射率慢弛豫介质的Z扫描理论进行了详细推导,得到了透射光场的表达式.分析表明:对于慢弛豫介质,其Z扫描过程也是非线性折射的累积过程.实验结果与理论分析一致. 关键词：     

基于重复测量数据的Poisson回归模型的偏大离差的Score检验

Poisson回归模型广泛应用于分析计数型数据 ,Dean&Lawless(1989)和Dean(1992 )讨论了非重复测量得到的计数型数据的偏大离差存在性的检验问题 .本文分别利用随机系数模型和对数非线性模型讨论了基于重复测量得到的计数型数据的偏大离差的检验问题 ,得到了检验的score统计量 .