铌酸锂晶体性能的组成依赖性(英文)

总结了铌酸锂晶体的各项性能指标,显示了其对晶体实际组成的强烈依赖性.利用化学键模型定量地解释了这种依赖性产生的根源,从而说明了制约该晶体性能提高的关键因素是晶体结构中的缺陷控制.     

Synthesis, structural determination and photo-antiproliferative activity of new 3-pyrazolyl or -isoxazolyl substituted 4-hydroxy-2(1H)-quinolinones

A convenient route to new 3-quinolinonyl-pyrazoles and isoxazoles is described through cyclization of 3-[(E)-3-(dimethylamino)-2-propenoyl]-4-hydroxy-1-methyl-2(1H)-quinolinone. The phototoxicity as well as the cytotoxic activities of the title compounds are evaluated against leukemia- and adenocarcinoma-derived cell lines in comparison to the normal human keratinocytes.     

Gorenstein AC亏范畴*

作者定义了Gorenstein AC导出范畴 D^b_gac(R)并且和导出范畴作了一些比较.作者定义了Gorenstein AC奇点范畴 D^b_gacsg(R),在这个范畴中具有有限Gorenstein AC- 投射维数的模都是零对象.同时, 作者给出了由Gorenstein AC- 投射模构成的稳定范畴到奇点范畴的三角嵌入 F : GAC → D^b_sg(R) .通过作函子 F 的商引入Gorenstein AC亏范畴 D^b_gacd(R),并且给出三角等价 D^b_gacd(R) = D^b_gacsg(R)     

Structural optimization with parameter-transfer finite element

A mathematical method to solve structural problems, using parameter-transfer finite elements (P-TFE) was recently proposed by the authors [1] [2] [3]. The proposed transfer finite element approach is able to create a mathematical model of a structure, taking into account directly the whole behaviour of the structure under dynamic, aerodynamic, and thermal actions, and not by assembling, in a separate fashion, the stiffness and the mass matrix on one side and the external load vector as performed by the classical finite element procedure.The purpose of this paper is to apply the above methodology to optimization problems, in particular to obtain the minimum structural weight for a beam, under primary constraints on buckling load or natural frequencies.The use of P-TFE in the field of structural optimization overcomes most difficulties of the usual techniques of solution and the element is particularly useful in the evaluation of the sensitivity matrix.The formulation of the optimization problem based on P-TFE is presented and some applications are studied. The numerical results obtained are compared with other existing methodologies and briefly discussed.

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Sommario Gli autori hanno già proposto un metodo per studiare problemi strutturali [1] [2] [3], introducendo una nuova metodologia di discretizzazione, basata sull'impiego di elementi finiti di trasferimento, funzioni esplicite di un parametro, indicati come P-TFE. Tali elementi sono in grado di rappresentare, in similitudine alla funzione di trasferimento, il comportamento completo dell'elemento strutturale in esame, soggetto ad azioni dinamiche, aerodinamiche e termiche; sono parimenti in grado di produrre, in similitudine al metodo degli elementi finiti, un modello matematico discreto di un continuo.Scopo del presente lavoro è di applicare detta metodologia a problemi di ottimizzazione, in particolare alla ricerca del minimo peso per una trave che mantenga inalterate le sue caratteristiche di carico critico o le frequenze naturali di vibrazione.Vengono quindi presentati alcuni risultati numerici dei casi esaminati e confrontati con quelli ottenuti da altri autori con l'impiego di altre metodologie.

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List of Symbols {B} _m vector of the generalized state variables - {C} _m vector of integration constants - [I] unit matrix - EI bending stiffness - A cross-sectional area - u adimensional thickness - l beam length - M,M bending moment - [N] _m shape function ofm-th order - [N*] shape function atx ₀ - P axial load - [R] _i transfer matrix of thei-th element - T,T shear force - w transverse displacement - x adimensional independent variable - x ₀ value ofx at the left of the element - {Y} vector of state variables - {Y*} imposed condition atx ₀ - _0m Kronecker delta with the first pedix always set equal to zero - normalized eigenfrequency - normalized buckling load - mass density     

Classifying Structural Characteristics to Enhance Computation of Enthalpy of Formation of Halohydrocarbons

Density functional theory (DFT) calculations are made and least squares calibration performed for various halohydrocabons, which were 27 straight‐chain alkyl halides, 20 branch‐chain alkyl halides and 19 aromatic halides, to determine their enthalpies of formation (ΔH_f). The mean absolute error (M. |A.E.|) in ΔH_f across 66 molecular computations was only 7.8 kJ/mol (1.9 kcal/mol). Grouping the molecules by their structural characteristics improved M. |A.E.| of ΔH_f by 0.2–2.2 kJ/mol over that obtained using corresponding modified data for the same 66 unclassified molecules.     

Etude théorique par la méthode DFT des structures non-classiques des systèmes X2H2F2 (X=Si, Ge, Sn)

The structure and the relative stability of isomers of molecules X₂H₂F₂ (X=Si, Ge, Sn) have been studied using the density functional theory (DFT). We have determined the optimised structures of the substituted isomers. The XX bond have been studied and compared to that of the parent molecules: X₂H₄. It appears that, for the planar and trans ethylenic systems, the double bond character of the XX decreases when the hydrogen atoms are substituted by fluorine atoms. The most stable structure is shown to be the one where the two fluorine atoms are fixed on the same atom. The bridged structures are also studied.     

硼烷结构规则的量子化学计算

利用EHMO方法,对n=5～12的完整多面体硼烷骨架、缺一个和两个顶点以及戴一个和两个帽原子的各种异构体进行了量子化学计算。直接对硼烷的价成键轨道数公式BMO=4n-[f+3(s+1)]进行了验证。在对计算结果讨论的基础上,进一步探讨了骨架几何结构与成键轨道数之间的关系。     

Electron and light microscopical investigation of defect structures in mesophases of pharmaceutical substances

 Transmission electron microscopy of freeze fractured and replicated samples (TEM) and polarizing light microscopy (PLM) are used to investigate the defect structures of the thermotropic and lyotropic mesophases of the non-steroidal antiinflammatory drug fenoprofen sodium and of the thermotropic mesophase of the nonionic surfactant sucrose oleate (O1570). All mesophases have a layered, smectic structure. The thermotropic liquid crystal of feno-profen sodium is an interdigitated smectic A phase (smectic Ad) having the highest viscosity of the investigated samples. The thermotropic mesophase of the sugar ester is also of the type smectic A, likely to be of subtype smectic A2 (bilayered smectic structure). The lyotropic mesophase is of lamellar liquid crystalline nature and has a much lower viscosity than the thermotropic mesophases. In the PLM the lyotropic fenoprofen mesophase has a strong tendency to form a pseudoisotropic texture, indicating a strong tendency to form undisturbed layered structures. Other textures exhibited in the PLM are fan-shaped texture and maltese-cross texture. Confocal domains, cylinders, pits and peaks as well as screw dislocations are found in great number in the TEM. However, no greater regions of undisturbed lamellar arrangement in the lyotropic mesophase could be detected. The only texture of the thermotropic fenoprofen mesophase visible in the PLM is the fan-shaped texture, indicating confocal domains as predominant structural elements. However, no confocal domains (tori or Dupin cyclides) are found in the TEM. In the PLM the sugar–ester mesophase exhibited a fan-shaped texture, maltese crosses and oily streaks as dominant textures. In the TEM only a few +π and −π disclinations and imperfect confocal domains could be detected. The discrepancies in the appearance of defect structures and textures between the mesophases as well as the discrepancies in the findings in the PLM and in the TEM investigations are caused by the different sample preparation and the different viscosities of the mesophases. Received: 28 May 1997 Accepted: 2 September 1997     

镀液中Ce^3＋离子对锡镀层结构缺陷和可焊性的影响

应用荧光分析法、X光电子能谱法(XPS)及正电子湮没寿命谱法(PALS)等研究了从含硫酸铈添加剂的酸性光亮锡镀液获得的锡镀层结构缺陷与可焊性的关系。结果表明,电镀时Ce与Sn不发生共沉积,Ce~(3+)的主要作用是阻化Sn~(2+)的水解和氧化使镀液稳定,因而使锡镀层纯度提高、结构致密、表层氧含量减少,有利于提高镀层的可焊性。当Ce~(3+)浓度控制在3.5g/L左右时,可使镀层结构缺陷较少,可焊性较佳,说明结构缺陷是影响锡镀层可焊性的直接原因。     

Aa1Dd1-Aa2Dd2型氢键体系的网络结构参数

利用溶胶-凝胶分配理论对氢键溶液的模型体系进行研究, 给出了体系的凝胶化条件以及凝胶点后氢键网络中各类结构参数的计算方案, 并进行了相应的数值计算. 结果表明, 当两类质子受体基团的活性不同时, 质子受体基团的竞争作用对网络结构有一定影响. 这为控制氢键网络结构特征提供了可能的理论线索.