Structural stability and electronic state of transition metal trimers

Ground state geometries were searched for transition metal trimers Sc-3, Y-3, La-3, Lu-3, Ti-3, Zr-3, and Hf-3 by density functional methods. For all the studied trimers, our calculation indicates that the ground state geometries are either equilateral triangle (Zr-3 and Hf-3) or near equilateral triangle (Ti-3, Sc-3, Y-3, La-3, and Lu-3). For rare earth trimers Sc-3, Y-3, La-3, and Lu-3, isosceles triangle (near equilateral triangle) at quartet state is the ground state. Isosceles triangle at doublet state is the competitive candidate for the ground state. For Zr-3 and Hf-3, equilateral triangle at singlet state is the most stable. For Ti-3, isosceles triangle (near equilateral triangle) at quintet state gives the ground state. For Sc-3, Zr-3, and Hf-3, where experimental results are available, the predicted geometries are in agreement with experiment in which the ground state is equilateral triangle (Zr-3) or fluxional (Sc-3 and Hf-3). For Y-3, the calculated geometry is in agreement with experimental observation and previous theoretical study that Y-3 is a bent molecule for the ground state.

Electronic structures of hafnium dimer and trimer by density functional theory

Equilibrium geometries, vibrational frequencies and dissociation energies of hafnium dimer and trimer were studied by density functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86, mPW1PW91 and PBE1PBE. The results indicate that singlet is the ground state both for hafnium dimer and for trimer. For hafnium dimer, the calculated bond distance is less sensitive to the methods used. Except at BHLYP level, the calculated vibrational frequency is comparable to the experimental value. For hafnium trimer, equilateral triangle with D-3h symmetry is slightly favored compared with isosceles triangle with C-2v, symmetry except at BHLYP level. This conclusion is in agreement with experiment in which the ground state of Hf-3 is fluxional and low-spin or closed shell is preferred.

A self-consistent field theory study on the morphologies of linear ABCBA and H-shaped (AB)(2)C(BA)(2) block copolymers

By using a combinatorial screening method based on the self-consistent field theory, we investigate the equilibrium morphologies of linear ABCBA and H-shaped (AB)(2)C(BA)(2) block copolymers in two dimensions. The triangle phase diagrams of both block copolymers are constructed by systematically varying the volume fractions of blocks A, B, and C. In this study, the interaction energies between species A, B, and C are set to be equal. Four different equilibrium morphologies are identified, i.e., the lamellar phase (LAM), the hexagonal lattice phase (HEX), the core-shell hexagonal lattice phase (CSH), and the two interpenetrating tetragonal lattice phase (TET2). For the linear ABCBA block copolymer, the reflection symmetry is observed in the phase diagram except for some special grid points, and most of grid points are occupied by LAM morphology. However, for the H-shaped (AB)(2)C(BA)(2) block copolymer, most of the grid points in the triangle phase diagram are occupied by CSH morphology, which is ascribed to the different chain architectures of the two block copolymers. These results may help in the design of block copolymers with different microstructures.

Comparing the morphology and phase diagram of H-shaped ABC block copolymers and linear ABC block copolymers

By using a combinatorial screening method based on the self-consistent field theory (SCFT) for polymers, we have investigated the morphology of H-shaped ABC block copolymers (A(2)BC(2)) and compared them with those of the linear ABC block copolymers. By changing the ratios of the volume fractions of two A arms and two C arms, one can obtain block copolymers with different architectures ranging from linear block copolymer to H-shaped block copolymer. By systematically varying the volume fractions of block A, B, and C, the triangle phase diagrams of the H-shaped ABC block copolymer with equal interactions among the three species are constructed. In this study, we find four different morphologies ( lamellar phase ( LAM), hexagonal lattice phase ( HEX), core-shell hexagonal lattice phase (CSH), and two interpenetrating tetragonal lattice (TET2)). Furthermore, the order-order transitions driven by architectural change are discussed.

Geometries and electronic properties of Ta-n, TanO and TaOn (n=1-3) clusters

Geometries, vibrational frequencies, electron affinities, ionization potentials and dissociation energies of the title clusters in both neutral and positively and negatively charged states were studied by use of density functional theory. For both neutral and charged species, different initial isomers were studied in order to determine the structure with the lowest energy. Vibrational analysis was also performed in order to characterize these isomers. For Ta-2, Ta-Ta metallic bond is strengthened by adding or removing an electron, i.e. the charged species are much more stable than the neutral counterpart. For Ta-3, equilateral triangle with D-3h symmetry has the lowest energy for both neutral and charged species (near equilateral triangle for cation). TaO and its charged species have much larger dissociation energy compared with other tantalum oxides. For Ta2O and TaO2. structure with C-2v symmetry is much more stable than linear chains. For Ta3O, planar structure with doubly bridging oxygen atoms of C-2v, symmetry is the global minimum for both neutral and charged species. While for TaO3, three-dimensional structures are favored for both neutral (C-1 symmetry) and charged species (C-3v symmetry).

Two trichodinid ectoparasites from marine molluscs in the Yellow Sea, off China, with the description of Trichodina caecellae n. sp (Protozoa : Ciliophora : Peritrichia)

The morphology and infraciliature of two ectoparasitic ciliates, Trichodina caecellae n. sp. and T. ruditapicis Xu, Song & Warren, 2000, parasitising the gills of marine molluscs from the Shandong coast of the Yellow Sea, China, were investigated following wet silver nitrate and protargol impregnation. T. caecellae was found on the small marine sand clam Caecella chinensis Deshayes and is distinguished mainly by the acute triangle-like blade, the very delicate central part and the needle-shaped ray. T. ruditapicis was studied based on four populations from three clams: two populations from Ruditapes philippinarum (Adams) and one each from Saxidomus purpuratus (Sowerby) and Solen grandis Dunker. All four populations fell within the range of morphometry and agreed closely in the overall appearance of the adhesive disc. However, variability was found in the denticle structure, especially in populations from different host clams. Our observations suggest that denticle morphology may be more or less variable between and within populations, and that such minor differences should not be overestimated. It should be emphasised that, except for the denticle morphology, the bright granules or circles in the centre of the adhesive disc represent another important feature facilitating the identification of this trichodinid species.

一种高效覆盖的水下传感器网络部署策略

传感器节点的部署直接关系到水下传感器网络的成本和性能。考虑到传感器节点间具有很强的协同能力,该文提出一种基于检测融合的部署策略。采用Neyman-Pearson准则融合单元网格内所有传感器节点的检测信息,实现正方形和正三角形两种单元网格的高效覆盖,进而分别给出针对两种单元网格的监测区域网格划分方法,从而确定监测区域需要的传感器节点数量以及放置的具体位置。通过仿真实验验证了该部署策略的有效性。结果表明,与不采用检测融合时相比,降低了传感器节点冗余度。使用相同数量的传感器节点,新的部署策略能够在保证一定感知质量的基础之上获得更大的覆盖范围。

旋转机械全息序列相似性匹配故障诊断方法

针对全息诊断分辨率低影响旋转机械故障诊断质量和自动化水平的问题,将时间序列相似性匹配的基本概念和方法引入故障诊断应用中,结合全息诊断信息融合分析旋转机械振动全貌的思想,定义了全息序列及其相似性度量模型,用类时间轴上的多维序列表征转子系统振动全貌,进而利用采用近似三角不等式与B+树结合剪枝策略的全息序列相似性匹配算法实现故障诊断。实验结果表明,该方法能够实现高质量的故障自动分类识别。

迭代法求解P3P问题的成立条件研究

迭代方法求解P3P问题的成立条件一直困扰着基于P3P的模型定位方法在实际中的应用。本文对于迭代方法求解P3P问题的成立条件做了比较完整的分析,在对于P3P问题的参数方程和目标方程进行介绍后给出了针对任意三角形用迭代方法求解P3P问题的成立条件。

可重构模块机器人倾翻稳定性研究

介绍了一种可重构模块机器人,它可以通过构形的变化来提高系统的稳定性和抗倾翻能力.该机器人由3个模块组成,采用履带驱动,具有直线、三角、并排3种对称构形.在对移动机器人的倾翻因素和倾翻对策等问题进行分析的基础上,提出稳定锥方法,用倾翻性能指数对移动机器人的静、动态稳定性进行综合判定.讨论了变形机器人3种对称构形在仰俯、偏转、倾斜等干扰组合作用下的倾翻性能指数和综合稳定性,并进行了仿真实验和非结构环境实验.

可重构星球探测机器人的空间对接研究

提出了以改装后的位置敏感传感器来引导机器人完成自动对接的方法,分析了具体工作原理。对可重构星球探测机器人在运动模式下完成对接的两种姿态进行了比较,分别用一般方法和改进后的规划方法计算出了对接工作空间,比较结果说明,机器人在运动模式下三角边着地有利于完成自动对接。对工作模式机器人在工作空间内的运动进行了静力学分析,分析结果表明,机器人在工作空间内可以自由运动。用VC和OpenGL搭建的平台对空间对接进行了仿真试验,试验结果验证了对接工作空间计算的正确性和完成空间自动对接的可能性。

关于P3P问题解的唯一性条件的几点讨论

P3P问题的多解现象使其应用受到了限制 ,前人的研究结果对布置控制点和摄像机没有太大的指导意义 .该文作者采用了与前人不同的研究方法 ,发现 3个控制点构成等腰三角形时 ,在空间可以找到一些区域 ,当摄像机在这些区域中时 ,可以唯一地求出所构成的P3P问题的真实解 .同时 ,该文的研究结果又对P3P问题在实际应用中布置控制点和摄像机的位置具有指导意义 .

在等高线地形图上量算地表面面积

本文提出了一个量算地表面面积的方法——三角形近似法及其实现方案,并用数学方法证明了此法优于常用的伏尔科夫法。

STL格式文件拓扑重建及快速切片算法研究

建立三角面片之间拓扑关系是提高分层切片效率的关键因素之一,提出基于标准模板库set容器的拓扑关系重建算法及快速切片算法,有效地去除了STL文件大量冗余数据,简化了数据的存储,该算法每一个三角面片在每一切平面内只求一次交点,切片完成后可直接得到封闭轮廓环,以减少在切片过程中对三角面片的遍历次数、排序次数及求交点计算量,简化了轮廓环的构造过程,从而有效地提高了算法的效率。

二维流形三角网格模型顶点法矢量估计

提出一种以顶点的一邻域中三角形在该顶点处的顶角与对应三角形的面积比值加权三角面法矢量估计二维流形三角网格模型顶点法矢量的方法.回顾了现有的五种顶点法矢量估计方法,然后给出了新的方法.设计了利用理论法矢量与估计法矢量的夹角作为误差评价标准的实验,应用球体和椭球体模型分析了所涉及的6种估计方法的性能。