Polygonal current models for polycyclic aromatic hydrocarbons and graphene sheets of various shapes

Assuming that graphene is an “infinite alternant” polycyclic aromatic hydrocarbon resulting from tessellation of a surface by only six‐membered carbon rings, planar fragments of various size and shape (hexagon, triangle, rectangle, and rhombus) have been considered to investigate their response to a magnetic field applied perpendicularly. Allowing for simple polygonal current models, the diatropicity of a series of polycyclic textures has been reliably determined by comparing quantitative indicators, the π‐electron contribution to I^B, the magnetic field‐induced current susceptibility of the peripheral circuit, to and to , respectively the out‐of‐plane components of the magnetizability tensor and of the magnetic shielding tensor at the center of mass. Extended numerical tests and the analysis based on the polygonal model demonstrate that (i) and yield inadequate and sometimes erroneous measures of diatropicity, as they are heavily flawed by spurious geometrical factors, (ii) I^B values computed by simple polygonal models are valid quantitative indicators of aromaticity on the magnetic criterion, preferable to others presently available, whenever current susceptibility cannot be calculated ab initio as a flux integral, (iii) the hexagonal shape is the most effective to maximize the strength of π‐electron currents over the molecular perimeter, (iv) the edge current strength of triangular and rhombic graphene fragments is usually much smaller than that of hexagonal ones, (v) doping by boron and nitrogen nuclei can regulate and even inhibit peripheral ring currents, (vi) only for very large rectangular fragments can substantial current strengths be expected. © 2017 Wiley Periodicals, Inc.     

Analytical evaluation of three-center nuclear-attraction integrals over s-Slater orbitals for asymmetrical conformations of the centers

Analytical formulas for three-center nuclear-attraction integrals over Slater orbitals are given for any location of the three atomic centers. In the mathematical derivations the Neumann expansion has been used and new general auxiliary integrals which depend on the elliptical coordinates of one of the centers are defined. The orbital exponents within the integrals may be different.     

Use of Different Salt Solutions in Salting-Out TLC of Co(III) Complexes on Silica Gel

Saturated aqueous solutions of 28 different salts have been studied as a potential mobile phases for salting-out thin-layer chromatography, on silica gel, of a series of four mixed bis-aminocarboxylato cobalt(III) complexes. In addition, by linear regression analysis of chromatographic data obtained for fifteen mixed aminocarboxylato Co(III) complexes (four series) with solutions of ammonium chloride, three alkali metal chlorides, and four alkaline earth metal chlorides, four linear dependences previously established on different adsorbents with (NH₄)₂SO₄ solutions were confirmed. The qualities of the separations achieved with the salts were compared and Li⁺, Mg²⁺, and Ca²⁺ chlorides are proposed as the most suitable.     

Study of an alternative material to manufacture layered hydraulic hoses

Hydraulic hoses are components of umbilical cables and others subsea equipments. They are manufactured from thermoplastic polymers and are susceptible to collapse under external pressure, which can cause plastic strains around the circumference, leading to failure under internal pressure (bursting). This work studies an alternative hydraulic hose liner capable of support such load history, even after long time exposure to the hydraulic fluid. It is based on the comparison between the material currently used (Polyamide 11) and a fluorinated elastomer, Viton^®. Mechanical characterization, ageing tests as well as nonlinear finite elements simulations were accomplished to issue both performances. The results obtained showed that Viton^® liners are mechanically more suitable than Polyamide 11 liners to such hoses. The ageing tests showed compatibility between Viton^® and the hydraulic fluid. Considering that the external aramid layer is responsible to withstand the internal pressure in both cases, Viton^® can successfully replace Polyamide 11 for this application as well as others involving layered hoses under combined internal and external pressure.     

On approximation by spherical reproducing kernel Hilbert spaces

The spherical approximation between two nested reproducing kernels Hilbert spaces generated from different smooth kernels is investigated. It is shown that the functions of a space can be approximated by that of the subspace with better smoothness. Furthermore, the upper bound of approximation error is given.     

奇异协方差阵及不同借贷利率下均值—方差模型的解析解

随着金融资产种类的增加,特别是考虑大规模投资组合问题时,很可能出现资产间的多重共线性或相关性,从而出现协方差阵奇异的情况。然而,目前关于投资组合的均值—方差分析大都是在协方差阵正定的条件下得到的,因此,不适用于奇异协方差阵的情形。针对这一问题,利用广义逆矩阵研究了协方差阵奇异时的均值—方差投资组合模型,在不同借贷利率条件下得到了前沿组合和组合前沿的解析解,突破了传统方法中要求协方差阵可逆的限制,推广了经典Markowitz模型。     

Asymmetric Coupling in Two-Lane Asymmetric Simple Exclusion Processes with Unequal Injection Rates: Effect of Different Hoping Rates

This paper investigates the effect of both unequal injection rates and different hopping rates on two-lane asymmetric simple exclusion processes(ASEPs) with asymmetric coupling. When the hopping rates of both lanes are different, the system includes six steady phases, however, when the hopping rates of both lanes are same, the seventh phase(MC, MC) will exist in the system. Interestingly, with different hopping rates of both lanes, the densities of the system cannot be influenced by the non-zero vertical transition rate. Our theoretical arguments are in well agreement with extensively performed Monte Carlo simulations.     

三角形格构式塔身杆件风荷载及流动干扰特性

针对输电塔结构精细设计及优化设计对杆件风荷载准确输入的要求,选用完全结构化的多块网格,通过求解N-S方程得到了不同风向角条件下的三角形塔身节段模型流场并利用风洞试验对其体型系数进行验证．与各国规范的对比分析表明,《英国杆塔荷载规范》可用于相关设计工作;分析了不同杆件风荷载随风向角变化的成因,指出了迎风面积变化主导了最上游主材的风荷载特性,而其它两根主材的风荷载同时受到迎风面积变化及上游杆件流动干扰的影响;利用不同高度、不同展向位置的截面流线方法研究了塔身节段模型杆件之间的流动干扰性态,结果表明,如下四种流动干扰行为共同决定了节段模型的杆件风荷载特性：a）相互独立的流动干扰杆件群;b）屏蔽作用;c）两组独立的斜置阵列的流动干扰作用;d）尾迹干扰作用．     

半导体特性的调制自由载流子吸收变距频率扫描方法研究

根据调制自由载流子吸收（modulated free carrier absorption,MFCA）检测技术的三维理论模型,采用变间距频率扫描方式测量单晶硅样品的电子输运参数,进行了仿真与实验,对结果进行了分析;通过多参数拟合,获取了测试样品的载流子扩散系数、少数载流子寿命和前表面复合速度.仿真与实验都表明,变间距频率扫描结合多参数拟合,可以提高输运参数的测量精度. 关键词： 调制自由载流子吸收 电子输运参数 变间距频率扫描 多参数拟合     

两族解析函数的极值问题

定义了一族解析函数A(σ,α,β,μ)和拓广的Robertson函数族G(α,β,μ),讨论两族解析函数的极值问题,首先利用算子理论和借助一种变分法得到A(σ,α,β,μ)上F^rechet可导泛函所对应的极值函数.利用一阶微分从属证明,关于子类中函数的准确实部不等式,同时推出G(α,β,μ)的相应结果.