Theoretical study of the reaction of alkynes with furan catalyzed by AuCl3 and AuCl

A general scheme for the endo‐ and exo‐cyclization of furan reactivity with [L ‐Au^{III, I}Cl_x] with (x = 3, 1 and L ‐acetylene and vinylidene) complexes is investigated using density functional theory (DFT) code. Two conceivable mechanisms via a [4 + 2] Diels–Alder process or carbene complex are analyzed. According to the activation energy values of the gold (III and I) catalyst, the first mechanism, which implies the Diels–Alder reaction of Au^III, is thermodynamically favored and gives more evidence of the intramolecular addition of the furan with the alkynes. The second mechanism, presumably assisted by the spontaneous formation of the exo‐vinylidene complexes and intermediates of gold (III, I) by forming the carbene complex, is kinetically favored. Additionally, we compare our results with other structures with intramolecular additions that exhibit the quasi‐similarity of gold analogue structures. Differences in activation energies are observed, according to the functional used. Finally, we probe the solvent effects, which decrease the energy barrier in the path. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

墩高对不对称高墩连续刚构桥力学特性的影响（英文）

对不同墩高下的不对称高墩连续刚构桥成桥阶段进行了力学特性研究,获得了高墩连续刚构桥在不同墩高下的主梁和桥墩的内力、位移变形特性.研究结果表明,桥墩墩高的变化对主梁内力、主梁竖向位移、墩内力、墩横向位移均产生不同程度的影响,其中对跨中主梁竖向位移和墩顶剪力的影响较大,主梁竖向位移随着墩高的增大而增大,最大位移处平均增幅14.3%,墩顶主梁剪力随着墩高的增大而减小,平均变化率37.1%.     

Lamination Design Optimization for Continuous Fiber Reinforced Composites of Variable Thicknesses北大核心CSCD

由于具备高的比强度、比刚度,利用连续纤维增强复合材料代替传统金属材料以实现结构轻量化正受到设计者们的广泛关注。然而,结构的复杂性给复合材料的铺层设计与优化带来了很大的挑战。针对航空用复合材料铺层设计约束多的问题,通过逐步构建设计变量准确表达结构的铺层信息。基于经典遗传算法框架,结合各设计变量特点,定义了铺层优化算法中的遗传算子,通过引入“修复”策略保证了每一代解都能满足设计约束,分布在可行域区间内。最后利用精英保留策略提高了算法的局部寻优能力,可以降低复杂复合材料结构铺层设计的计算成本。通过解决经典benchmark问题并与已有优化结果的比较,验证了前述铺层优化算法的全局、局部寻优能力,为工程实际中的复合材料铺层设计优化提供了理论支撑。     

消除电磁搅拌连铸坯中“白亮带”的试验研究

针对电磁搅拌连铸坯中的“白亮带”问题进行试验研究和理论分析．结果表明：铸坯凝固过程中电磁搅拌引起的钢液运动特点是能否产生“白亮带”的关键．特殊的电磁搅拌方式有效地抑制“白亮带”的产生．     

A stream tube model for miscible flow

A simple theoretical model is described for deriving a 1-dimensional equation for the spreading of a tracer in a steady flow at the field scale. The originality of the model is to use a stochastic appoach not in the 3-dimensional space but in the 1-D space of the stream tubes. The simplicity of calculation comes from the local relationship between permeability and velocity in a 1-D flow. The spreading of a tracer front is due to local variations in the cross-sectional area of the stream tubes, which induces randomness in travel time. The derived transport equation is averaged in the main flow direction. It differs from the standard dispersion equation. The roles of time and space variables are exchanged. This result can be explained by using the statistical theory of Continuous Time Random Walk instead of a standard Random Walk. However, the two equations are very close, since their solutions have the same first and second moments. Dispersivity is found to be equal to the product of the correlation length by the variance of the logarithm of permeability, a result similar to Gelhar's macrodispersion.Nomenclature A total cross-section area of the sample - C (resident) concentration of tracer - D,D ^* dispersion coefficient - F flux of tracer - G probability distribution function for permeability in the stream-tube segments - I tracer intensity (mass crossing a surface per unit time) - K permeability - L length of the medium - M number of stream tubes in the medium - N number of segments along a stream tube - P pressure - Q total flow rate in the sample - a length of an elementary stream-tube segment - g probability distribution function for permeability in the space - i, j indices, tube numbers - q flow rate in each stream tube - s variable cross-section area of a stream tube - t, t time - u front velocity - x space variable in the flow direction - small local variation in time - , _t longitudinal, transverse dispersivity - porosity of the porous medium - correlation length in the permeability field - viscosity of the fluid - time for filling an elementary stream tube segment - standard deviation of a stochastic variable - probability distribution of arrival times (Gaussian)     

ContinuousK-theory

We study arithmetical properties of homotopy groups of thel-adic completion of Quillen'sK-theory space of number field, with a view on the Dwyer-Friedlander comparison map into étaleK-theory. The relation of these groups toK-theory is a complete analogy to the relation of continuous étale cohomology to étale cohomology. We identify the torsion subgroup of the resulting term with the subgroup of divisible elements inK _2n (F). We prove that this term is sent isomorphically into étaleK-theory, giving some further evidence for the Lichtenbaum-Quillen conjectures.     

Chains of strongly non-reflexive dual groups of integer-valued continuous functions

Answering a question of Eklof-Mekler (Almost free modules, set-theoretic methods, North-Holland, Amsterdam, 1990), we prove: (1) If there exists a non-reflecting stationary set of consisting of ordinals of cofinality for each , then there exist abelian groups such that and for each . (2) There exist abelian groups such that for each and for each . The groups are the groups of -valued continuous functions on a topological space and their dual groups.

     

Cartesian closedness of categories of completely distributive lattices

The category of completely distributive lattices with Scott continuous functions is cartesian closed. Neither the category of completely distributive lattices with arbitrary union preserving mappings nor the category of completely distributive lattices with nonempty union preserving mappings is cartesian closed.     

结晶器内连铸坯热弹塑性应力的有限元分析

建立了结晶器内连铸坯热弹塑性应力有限元分析模型,在推导的热弹塑性本构方程中考虑了材料力学性能,屈服函数随温度和应变速率的变化,模拟计算了结晶器内连铸坏应力分布。模拟结果表明,在铸坯的热节约内,高温坯壳受到拉应力的作用,易于产生裂纹,从而说明铸坯偏角区形成的热节约是连铸坯裂纹缺陷乃至漏钢事故发生的诱因。     

超声心动图象内外膜的自动检测与测量

为定量计算一些重要的心脏功能数据,提高心脏病的诊断水平,研究了超声心动图象内外膜的自动检测与测量技术．首先对超声心动图象进行滤波以消除图象中的噪声,并运用模糊数学理论进行模糊边缘增强,提取超声心动图象的内外膜边缘信息;接着对超声心动图象作二值化处理和椭圆曲线拟合,初步得到心脏的内外膜边缘;再采用相应的三次样条插值和平滑技术,得到光滑、连续的心脏内外膜边缘．在此基础上,再对心脏进行节段划分,并计算有关的心脏功能数据．经实验证实,用此方法可快速得到较准确的结果．