Structures, IR, NMR Spectra and Thermodynamics Properties of Halogenated Compounds X-1-ZB11H10 (Z=O, S, Se;X=F, Cl, Br): A DFT Study

The halogenated compounds of twelve‐vertex closo‐1‐ZB₁₁H₁₁(Z=O, S, Se; X=F, Cl, Br) have unusual stability. The structures of halogenated isomers obtained by DFT method indicate that the halogen atoms are more likely to attack the meta vertexes. The chemical thermodynamic properties show that the halogenations are spontaneous and exothermic. The result that both the optimized and experimental cages of closo‐thiaborane have not changed after chlorination indicates that the substitution of a chlorine atom for a hydrogen atom of closo‐thiaborane happens at outer of the cage. The calculated electronic structures show that the three‐dimensioned aromaticity of cage would like positive chlorine atoms to attack. The halogenations by elemental halogen in the presence of metal halides were proved to belong to the electrophilic substitutions and the mechanism was discussed in details. The suggested transition state interpreted the experiments. The thermal rearrangement which was supposed early according to experiments was verified by the thermodynamic properties of chlorination theoretically. The IR and ¹¹B/¹H NMR isotropic chemical shifts were calculated and compared with the experimental data to reconfirm the structures of chlorinated closo‐thiaborane. Furthermore, the predictions on the halogenated closo‐oxaborane and closo‐selenaborane are significant for the syntheses.     

水泥土搅拌桩复合地基承载力公式中折减系数β取值的分析

水泥土搅拌桩复合地基承载力设计公式中的桩间土承载力折减系数 β值需根据经验确定,且取值范围较大。因此,要准确计算出复合地基承载力有一定难度。本文根据桩土共同作用机理,探讨了折减系数 β的各种影响因素。在比较研究了一些典型工程静载试验的实测资料之后,对系数 β的取值作了具体分析并给出了合理的建议值。     

共形平坦的Randers度量

本文研究共形平坦的Randers 度量的性质. 证明了具有数量旗曲率的共形平坦的Randers 度量都是局部射影平坦的, 并且给出了这类度量的分类结果. 本文还证明了不存在非平凡的共形平坦且具有近迷向S 曲率的Randers 度量.     

一阶速度-应力Biot双相各向同性介质弹性波

提出一种等价的一阶双曲型速度一应力Biot双相各向同性介质弹性波波动方程,以实现双相介质混合波场中纯快慢纵波和纯横波波场分离的问题.应用散度和旋度理论证明双相介质等价方程波场分离的可行性,采用高阶交错网格有限差分法构建高精度正演算子,推导其PML吸收边界条件和稳定性条件,并对均匀双相介质和层状非均匀双相介质模型进行数值...     

独立学院数学课程体系的探索

为解决独立学院数学教学中能力强的学生"吃不饱",能力欠佳的学生"吃不消"的问题,提出了"基础+提高"统筹优化的数学课程体系."基础"模块的教学坚持为后续专业课服务,并穿插教书中"育人"理念;"提高"模块作为公共选修范畴,具有自主性、多元化特点,并突出人才培养的阶梯式发展.通过近5年的教学改革与实践,新课程体系有效地提高了学生学习数学的兴趣,降低了期末考试的不通过率,并造就一批有创新意识的人才.     

Large-scale forcing with less communication in finite-difference simulations of stationary isotropic turbulence

This study proposes a new forcing scheme suitable for massively-parallel finite-difference simulations of stationary isotropic turbulence. The proposed forcing scheme, named reduced-communication forcing (RCF), is based on the same idea as the conventional large-scale forcing scheme, but requires much less data communication, leading to a high parallel efficiency. It has been confirmed that the RCF scheme works intrinsically in the same manner as the conventional large-scale forcing scheme. Comparisons have revealed that a fourth-order finite-difference model run in combination with the RCF scheme (FDM-RCF) is as good as a spectral model, while requiring less computational costs. For the range 80 < Re_λ < 540, where Re_λ is the Taylor microscale-based Reynolds number, large computations using the FDM-RCF scheme show that the Reynolds dependences of skewness and flatness factors have similar power-laws as found in previous studies.     

Synthesis and tailoring phase behavior of mesogen jacketed liquid crystalline copolymers based on 2, 5‐bis[(4‐alkoxyphenyl)oxycarbonyl]styrenes

Based on 2, 5‐bis[(4‐alkoxyphenyl)oxycarbonyl]styrenes (M‐OCm, m is the number of the carbons of alkyl tails, m = 1, 4, and 18), three series of binary copolymers with high‐molecular weights, {poly(M‐OC1‐co‐M‐OC4), poly(M‐OC1‐co‐M‐OC18), and poly(M‐OC4‐co‐M‐OC18)} have been prepared via free‐radical polymerization. The random nature of the copolymers was expected on the basis of the assumed similar reactivities because of the analogous monomers. The phase behaviors of copolymers were studied by DSC, POM, and one‐dimensional wide‐angle X‐ray diffraction. The results showed that liquid crystalline (LC) phase structures of copolymers, containing smectic phase, reentrant isotropic phase, columnar phase. and isotropic phase, were strongly depended on the composition and the alkyl length due to the competing among the steric effect, the microphase separation and the driving force of the entropy. When one of them occupied a dominant position, the LC phase structure can be presented for the copolymers. Otherwise, the LC phase structure is lost despite the pair of corresponding homopolymers forming mesogenic structure. Therefore, through copolymerization, LC behavior of the mesogen‐jacketed liquid crystalline polymers can be greatly varied. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2013, 51, 2804–2816     

Evaluation of linear and nonlinear convection schemes on multidimensional non‐orthogonal grids with applications to KVLCC2 tanker

Almost all evaluations of convection schemes reported in the literature are conducted using simple problems on uniform orthogonal grids; thus, having limited contribution when solving industrial computational fluid dynamics (CFD), where the grids are usually non‐orthogonal with distortions. Herein, several convection schemes are assessed in uniform and distorted non‐orthogonal grids with emphasis on industrial applications. Linear and nonlinear (TVD) convection schemes are assessed on analytical benchmarks in both uniform and distorted grids. To evaluate the performance of the schemes, four error metrics are used: dissipation, phase and L₁ errors, and the schemes' effective order of accuracy. Qualitative and quantitative deterioration of these error metrics as a function of the grid distortion metrics are investigated, and rigorous verifications are performed. Recommendations for effective use of the convection schemes based on the range of grid aspect ratio (AR), expansion ratio (ER) and skewness (Q) are included. A ship hydrodynamics case is studied, involving a Reynolds averaged Navier–Stokes simulation of a bare‐hull KVLCC2 tanker using linear and nonlinear convection schemes coupled with isotropic and anisotropic Reynolds‐stress (ARS) turbulence models using CFDShip‐Iowa v4. Predictions of local velocities and turbulent quantities from the midships to the nominal wake plane are compared with experimental fluid dynamics (EFD), and rigorous verification and validation analyses for integral forces and moments are performed for 0° and 12° drift angles. Best predictions are observed when coupling a second‐order TVD scheme with the anisotropic turbulence model. Further improvements are observed in terms of prediction of the vortical structures for 30° drift when using TVD2S‐ARS coupled with DES. Copyright © 2009 John Wiley & Sons, Ltd.