爆炸冲击波对玻璃幕墙破坏作用的多物质ALE有限元模拟

应用LS-DYNA显式程序,基于多物质的ALE有限元法,利用罚函数实现了爆炸冲击波与玻璃幕墙结构间的耦合作用,重现了玻璃幕墙防爆炸实验中爆炸荷载的产生及其与玻璃幕墙相互作用的三维动态过程。研究了爆炸冲击波作用下幕墙结构的动态响应行为,分析了幕墙内外层玻璃的破坏情况。研究表明,数值模拟结果与实验结果一致,这为玻璃幕墙的抗爆设计及改进提供了重要的参考依据。     

中性和带电小钨团簇的第一性原理研究

采用基于密度泛函理论的第一性原理方法,计算了中性和带电小钨团簇W_n（n＝3—6）的构型,得到了一些能量较低的结构,它们都有可能是团簇的基态.研究发现,这些团簇大多具有较低的自旋多重度：中性小钨团簇为自旋单态或三重态;带电小钨团簇为自旋双重态或四重态.当n>3时,小钨团簇具有三维立体结构.通过拟合光电子谱、计算垂直离化能并与实验值比较,进一步讨论了带负电小钨团簇的基态结构. 关键词： 小钨团簇 构型 密度泛函理论     

Effect of SO<Subscript>2</Subscript> on SCR activity of MnOx/PG catalysts at low temperature

Palygorskite (PG)-supported manganese oxide catalysts (MnOx/PG) were prepared for the selective catalytic reduction (SCR) of NO with ammonia in the presence of SO₂ at low temperature. The influence of gaseous SO₂ on the performance of the catalyst was studied by means of specific surface area (Brunauer-Emmett-Teller, BET) analysis, scanning electron microscopy (SEM), thermogravimetric (TG) analysis, temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS). The results showed that the SCR activity of Mn10/PG was significantly inhibited by gaseous SO₂ at temperatures below 300°C. However, the SCR activity of Mn10/PG was markedly promoted by SO₂ in a higher temperature range of 300°C to 500°C. The sulphating of surface active species (MnOx) was suggested to inhibit the oxidation of NH₃ to NO leading to enhancement of the SCR activity at a higher temperature range of 300°C to 500°C and decrease in the SCR activity at temperatures below 300°C.     

A full-scale solution to the rectilinear obstacle-avoiding Steiner problem

Routing is one of the important steps in very/ultra large-scale integration (VLSI/ULSI) physical design. Rectilinear Steiner minimal tree (RSMT) construction is an essential part of routing. Macro cells, IP blocks, and pre-routed nets are often regarded as obstacles in the routing phase. Obstacle-avoiding RSMT (OARSMT) algorithms are useful for practical routing applications. However, OARSMT algorithms for multi-terminal net routing still cannot meet the requirements of practical applications. This paper focuses on the OARSMT problem and gives a solution to full-scale nets based on two algorithms, namely An-OARSMan and FORSTer. (1) Based on ant colony optimization (ACO), An-OARSMan can be used for common scale nets with less than 100 terminals in a circuit. An heuristic, greedy obstacle penalty distance (OP-distance), is used in the algorithm and performed on the track graph. (2) FORSTer is a three-step heuristic used for large-scale nets with more than 100 terminals in a circuit. In Step 1, it first partitions all terminals into some subsets in the presence of obstacles. In Step 2, it then connects terminals in each connected graph with one or more trees, respectively. In Step 3, it finally connects the forest consisting of trees constructed in Step 2 into a complete Steiner tree spanning all terminals while avoiding all obstacles. (3) These two graph-based algorithms have been implemented and tested on different kinds of cases. Experimental results show that An-OARSMan can handle both convex and concave polygon obstacles with short wire length. It achieves the optimal solution in the cases with no more than seven terminals. The experimental results also show that FORSTer has short running time, which is suitable for routing large-scale nets among obstacles, even for routing a net with one thousand terminals in the presence of 100 rectangular obstacles.     

有限温度下一维Hubbard模型的化学势泛函理论研究

通过数值方法求解了有限温度下一维均匀Hubbard模型的热力学Bethe-ansatz方程组,得到了在给定温度和相互作用强度情况下,比热c、磁化率χ和压缩比κ随化学势μ的变化图像.基于有限温度下一维均匀Hubbard模型的精确解,利用化学势(μ)-泛函理论研究了一维谐振势下的非均匀Hubbard模型,给出了金属态和Mott绝缘态下不同温度情况时局域粒子密度n_i和局域压缩比_κi随格点的变化情况.     

Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube

Adsorption of hydrogen molecules on an Ni-doped (8,0) single-walled carbon nanotube (SWNT) is investigated by using first-principles density functional calculations. The result shows that a single Ni atom adsorbed on the bridge site of the tube could cannot dissociate the H₂, however it can chemisorb three H₂ at most, with the average binding energy per H₂ suitable for the hydrogen storage at the room temperature. More H₂ would physisorb around an Ni atom weakly. As for the SWNT with an Ni dimer adsorbed, we find that when the H₂ approaches the Ni--Ni bond, it dissociates without overcoming any barrier and makes bonds with Ni atom.     

A new sesquiterpene isolated from Lindera aggregata (SIMS) KOSTERM

A new sesquiterpene, neolindenenonelactone (1), was first isolated from the dried roots of Lindera aggregata (SIMS) KOSTERM., along with four known compounds, linderane (2), isolinderalactone (3), linderalactone (4), and 8-hydroxylindestenolide (5). Their chemical structures were elucidated using spectral analysis of fast atom bombardment mass spectroscopy, one-dimensional nuclear magnetic resonance spectroscopy and two-dimensional-nuclear magnetic resonance spectroscopy including (1)H-NMR, (13)C-NMR, distortionless enhancement by polarization transfer, heteronuclear multiple-bond coherence, and single-crystal X-ray diffraction techniques.     

Two New Compounds Isolated from<em> Liriope muscari</em>

Two new compounds, (2S,3R)-methyl 7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-carboxylate (1) and (4R,5S)-5-(3-hydroxy-2,6-dimethylphenyl)-4-isopropyldihydrofuran-2-one (2), tentatively named norcurlignan and limlactone, respectively, were isolated from Liriope muscari, together with the known compound (-)-pinoresinol (3). The structures of these compounds were elucidated and characterized on the basis of 1D NMR, 2D NMR, CD and MS data. The in vitro antioxidant activities of compounds 1-3 were assessed by the DPPH and ABTS scavenging methods.     

受限一维无自旋费米子系统的性质研究

本文借助于一维自旋1/2-XXZ模型的Bethe-ansatz精确解, 利用局域密度近似(LDA), 讨论了谐振势中一维无自旋费米子的密度分布, 得出了ρ-u相图(这里的ρ为无量纲的粒子数密度 变量u为相互作用强度)对相图的分析表明, 随着原子密度和近邻相互作用的变化, 系统出现五个不同的混合量子相通过对热力学硬度S_ρ的计算, 发现其可作为体系的序参量, 其奇异点可用以度量受限体系中量子相变的发生     

时标正弦动力学方程稳定性与分岔分析

本文研究时标上正弦动力学方程的平衡点稳定性和分岔现象. 研究表明随时标参数的变化,正弦动力学方程展现出完全不同的解, 会产生n倍周期分岔和平衡点分裂等特有现象.同时,不增加系统参数, 仅改变时标的复杂性就能扩展动力学方程处于混沌状态的参数空间, 这为时标上动力学方程在混沌加密和雷达波形设计等领域的应用提供了潜在的优势.