Geometrical Molecular Structure Design Concept in Approach to Homo- and Heterometallic Precursors of Advanced Materials in Sol–Gel Technology

The article describes the principles of the Single Source Precursor approach to inorganic materials and introduces the Geometrical Molecular Structure Design Concept (MSDC) based on the choice of a proper molecular structure type for the desired precursor and completing it with ligands providing both the necessary number of donor atoms and the sterical protection of the chosen core. Application of MSDC is illustrated with examples taken from development of new approaches in the synthesis of oxide and sulfide catalysts and ferroelectric oxide materials.     

Structure,morphology, and crystallization process of isotactic polypropylene/hydrogenated hydrocarbon resin blends

The structure, morphology, and isothermal and nonisothermal crystallization of isotactic polypropylene/low‐molecular‐mass hydrocarbon resin blends (iPP/HR) (up to 20% in weight of HR) have been studied, using optical and electron microscopy, wide‐ and small‐angle X‐ray and differential scanning calorimetry. New structures and morphologies can be activated, using appropriate preparation and crystallization conditions and blend composition. For every composition and crystallization condition, iPP crystallizes in α‐form, with a spherulitic morphology. The size of iPP spherulites increases with resin content, whereas the long period decreases. In the range of crystallization temperatures investigated, HR modifies the birefringence of iPP spherulites, favoring the formation of radial lamellae and changing the ratio between tangential and radial lamellae. Spherulitic radial growth rates, overall crystallization rates, and melting temperatures are strongly affected by resin, monotonically decreasing with resin content. This confirms miscibility in the melt between the two components of the blends. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 3368–3379, 2004     

Addition–fragmentation chain transfer: Molecular weight distributions and retardation in the system methyl methacrylate/methyl α‐(bromomethyl)acrylate

A detailed investigation of addition–fragmentation chain transfer (AFCT) in the free‐radical polymerization of methyl methacrylate (MMA) in the presence of methyl α‐(bromomethyl)acrylate (MBMA) was carried out to elucidate mechanistic details with efficient macromonomer synthesis as an underlying goal. Advanced modeling techniques were used in connection with the experimental work. Curve fitting of simulated and experimental molecular weight distributions with respect to the rate coefficient for addition of propagating radicals to MBMA (k_add) over 60–120 °C resulted in E_add = 21.7 kJ mol^?1 and A_add = 2.18 × 10⁶ M^?1 s^?1 and a very weak temperature dependence of the chain‐transfer constant (E_add ≈ E_p). The rate coefficient for fragmentation of adduct radicals at 60 °C was estimated as k_f ≈ 39 s^?1 on the basis of experimental data of the MMA conversion and the concentration of 2‐carbomethoxy‐2‐propenyl end groups. The approach developed is generic and can be applied to any AFCT system in which copolymerization does not occur and in which the resulting unsaturated end groups do not undergo further reactions. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 2640–2650, 2004     

螺旋线径向挤压变形对其慢波结构冷测特性的影响

 介绍了用MAFIA软件的准周期边界条件计算螺旋线行波管慢波结构的色散和耦合阻抗，以及用ANSYS软件对螺旋线径向挤压变形建模的方法，并对螺旋线受挤压径向变形对其冷测特性的影响进行了详细的分析。结果表明:螺旋线径向挤压变形会导致相速增大，而在通常的变形范围内耦合阻抗也会增加；当变形继续增大时耦合阻抗上升到最大值后开始下降。     

光学非球面二次曲面常数及顶点曲率的研究

受光学非球面制造过程中诸工艺参数的影响,能否保证非球面顶点曲率及二次曲面常数的精度是一个重要问题。基于二次曲面方程,推导出确定光学非球面二次曲面常数k以及顶点曲率半径r的一组算法,并在对一块口径为760mm×200mm标准非球面反射镜的实际测算中进行拟合,经过优化,拟合精度达到Δk=0.015,Δr=0.341mm,从而有效的控制了光学非球面制造过程中的顶点曲率及二次曲面常数的偏差。     

(Nd_(1-x)Er_x)_2Co_(15.5)V_(1.5)的结构转变与磁性

利用电弧熔炼制备了 (Nd1 xErx) 2 Co1 5 5V1 5(x=0— 1 0 )化合物样品 .通过x射线衍射分析和磁性测量研究了Er替代Nd2 Co1 5 5V1 5中的Nd时对化合物结构和磁性的影响 .研究结果表明 ,低Er含量 (x <0 4 ) ,化合物为Th2 Zn1 7型结构 ;高Er含量时 (x >0 5 ) ,化合物转变为Th2 Ni1 7结构 ;Er含量为x =0 4和 0 5时 ,两种结构共存 .两种结构的晶胞参数a ,c和晶胞体积V随着Er含量的增加都呈现递减的趋势 .随着Er含量的增加 ,(Nd1 xErx) 2 Co1 5 5V1 5化合物的居里温度和饱和磁化强度都单调下降 .(Nd1 xErx) 2 Co1 5 5V1 5化合物的室温各向异性由低Er含量时的易锥型转变为高Er含量时的易轴型 .x =0— 0 5的化合物在温度升高时发生自旋重取向转变 ,自旋重取向温度Tsr随Er含量的增加而减小     

Mg,Al掺杂对LiCoO2体系电子结构影响的第一原理研究

为了研究Mg ,Al掺杂对锂二次电池正极材料LiCoO2 体系的电子结构的影响 ,进而揭示Mg掺杂的LiCoO2 具有高电导率的机理 ,对Li(Co ,Al)O2 和Li(Co,Mg)O2 进行了基于密度泛函理论的第一原理研究 .通过对能带及态密度的分析 ,发现在Mg掺杂后价带出现电子态空穴 ,提高了电导 ,并且通过歧化效应 (disproportionation)改变了Co 3d电子在各能级的分布 ,而Al掺杂则没有这些作用 .O2 - 的离子性在掺杂后明显增强 .     

切伦柯夫相互作用中分段式慢波结构与均匀慢波结构的比较研究

 分析了切伦柯夫束波相互作用中使用单段慢波结构的缺点。指出在分段式慢波结构中，漂移段及其两端的慢波结构组成一Bragg谐振腔，当漂移段长度合适时，根据渡越时间效应理论，这种结构能减小调制束中电子的速度分散，提高束波转化效率。通过粒子模拟方法，比较了均匀慢波结构与分段式慢波结构中束波相互作用的物理图像，验证了理论分析结果，并说明了后者有束密度群聚充分，束电子速度分散小，产生微波功率高、频谱质量好，最佳工作电流大，输入电功率高等优点。     

含氮类金刚石薄膜的紫外辐照研究

 用射频等离子体方法在玻璃基底上制备的类金刚石（DLC）薄膜，采用离子注入法掺氮，并对掺氮DLC薄膜紫外（UV）辐照前后的性能变化进行了研究。研究结果表明：随氮离子注入剂量及UV辐照时间的增加，位于2 930cm^-1附近的SP ³C-H吸收峰明显变小，而位于1 580cm^-1附近的SP2C-H吸收峰则明显增强，薄膜的电阻率明显呈下降趋势；随UV辐照时间的增加，位于1 078cm^-1附近的Si-O-Si键数量及位于786cm^-1附近的Si-C键数量明显增加。即氮离子注入和UV辐照明显改变了DLC薄膜的结构与特性。     

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.