High-fidelity Recognition of Organotrifluoroborate Anions (R−BF3−) as Designer Guest Molecules

The recognition of boron compounds is well developed as boronic acids but untapped as organotrifluoroborate anions (R−BF₃⁻). We are exploring the development of these and other designer anions as anion-recognition motifs by considering them as substituted versions of the parent inorganic ion. To this end, we demonstrate strong and reliable binding of organic trifluoroborates, R−BF₃⁻, by cyanostar macrocycles that are size-complementary to the inorganic BF₄⁻ progenitors. We find that recognition is modulated by the substituent's sterics and that the affinities are retained using the common K⁺ salts of R−BF₃⁻ anions.     

Mononuclear and Dinuclear Copper Complexes of Tridentate Redox-active Ligands with Tunable H-bonding Donors: Structure,Spectroscopy and H+/e− Reactivity

In this research article, we describe the synthesis and characterization of mononuclear and dinuclear Cu complexes bound by a family of tridentate redox-active ligands with tunable H-bonding donors. The mononuclear Cu-anion complexes were oxidized to the corresponding “high-valent” intermediates by oxidation of the redox-active ligand. These species were capable of oxidizing phenols with weak O−H bonds via H-atom abstraction. Thermodynamic analysis of the H-atom abstractions, which included reduction potential measurements, pK_a determination and kinetic studies, revealed that modification of the anion coordinated to the Cu and changes in the H-bonding donor did not lead to major differences in the reactivity of the “high-valent” CuY complexes (Y: hydroxide, phenolate and acetate), which indicated that the tridentate ligand scaffold acts as the H⁺ and e⁻ acceptor.     

The competitive behavior for O2 and CO2 reaction during char oxy-fuel combustion: effects of temperature and inherent minerals

Journal of Thermal Analysis and Calorimetry - Coal O2/CO2 combustion is a promising carbon capture and storage technology for coal-fired power plant. Char consumption rate prediction is essential...     

Lagrangian and Eulerian models for simulating turbulent dispersion and coalescence of droplets within a spray

Lagrangian and Eulerian modelling approaches are compared for simulating turbulent dispersion and coalescence of droplets within a spray. Both models predict similar droplet dispersion rates and shifts in droplet size distribution due to coalescence within the spray, over a wide range of droplet and gas flows, and for sprays with different droplet-size distributions at the nozzle exit. The computer time required for simulating coalescence within a steady axisymmetric spray is of a similar order of magnitude regardless of which formulation, Eulerian or Lagrangian, is adopted. However, the Lagrangian formulation is more practical in terms of the range of applicability and ease of implementation.     

Structure and superconductivity in FexCu1−xBa2YCu2O7+y superconductors synthesized by high pressure

Comprehensive studies of X-ray diffraction, oxygen content, superconductivity and Mössbauer effect have been made on Fe_xCu_1−xBa₂YCu₂O_7+y superconductors (0.00≤x≤0.70) synthesized by ambient (AM) and high pressure (HP). Results indicate that all the HP-samples have tetragonal structure, smaller lattice parameter c and unit-cell volume than the AM-samples. The studies of oxygen content, and Mössbauer spectroscopy indicate that the HP-samples have higher oxygen content, carrier concentration and average valence of Fe than the AM-samples. Moreover, for the HP-samples more Fe atoms located in CuO_x chains have fivefold-oxygen coordination. These are important reasons for the enhancement of T_c in the HP-samples.     

Novel,organosoluble, light‐colored fluorinated polyimides based on 2,2′‐bis(4‐amino‐2‐trifluoromethylphenoxy)biphenyl or 2,2′‐bis(4‐amino‐2‐trifluoromethylphenoxy)‐1,1′‐binaphthyl

Two series of fluorinated polyimides were prepared from 2,2′‐bis(4‐amino‐2‐trifluoromethylphenoxy)biphenyl ( 2 ) and 2,2′‐bis(4‐amino‐2‐trifluoromethylphenoxy)‐1,1′‐binaphthyl ( 4 ) with various aromatic dianhydrides via a conventional, two‐step procedure that included a ring‐opening polyaddition to give poly(amic acid)s, followed by chemical or thermal cyclodehydration. The inherent viscosities of the polyimides ranged from 0.54 to 0.73 and 0.19 to 0.36 dL/g, respectively. All the fluorinated polyimides were soluble in many polar organic solvents, such as N,N‐dimethylacetamide and N‐methylpyrrolidone, and afforded transparent and light‐colored films via solution‐casting. These polyimides showed glass‐transition temperatures in the ranges of 222–280 and 257–351 °C by DSC, softening temperatures in the range of 264–301 °C by thermomechanical analysis, and a decomposition temperature for 10% weight loss above 520 °C both in nitrogen and air atmospheres. The polyimides had low moisture absorptions of 0.23–0.58%, low dielectric constants of 2.84–3.61 at 10 kHz, and an ultraviolet–visible absorption cutoff wavelength at 351–434 nm. Copolyimides derived from the same dianhydrides with an equimolar mixture of 4,4′‐oxydianiline and diamine 2 or 4 were also prepared and characterized. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 2416–2431, 2004     

Development of a parallel storm surge model

A new parallel storm surge model, the Parallel Environmental Model (PEM), is developed and tested by comparisons with analytic solutions. The PEM is a 2‐D vertically averaged, wetting and drying numerical model and can be operated in explicit, semi‐implicit and fully implicit modes. In the implicit mode, the propagation, Coriolis and bottom friction terms can all be treated implicitly. The advection and diffusion terms are solved with a parallel Eulerian–Lagrangian scheme developed for this study. The model is developed specifically for use on parallel computer systems and will function accordingly in either explicit of implicit modes. Storm boundary conditions are based on a simple exponential decay of pressure from the centre of a storm. The simulated flooding caused by a major Category 5 hurricane making landfall in the Indian River Lagoon, Florida is then presented as an example application of the PEM. Copyright © 2003 John Wiley & Sons, Ltd.     

大焦深成像系统仿真实验研究

如何增大非相干光学成像系统的焦深是应用光学研究领域的热点问题.本文对采用高次非球面光学掩模板与图像处理相结合增大成像光学系统焦深的新方法进行了深入分析,建立了大焦深成像系统仿真实验模型,并进行了大焦深成像系统仿真实验.实验结果证明了该方法在维持原相对孔径的同时使光学系统在较大的离焦范围内有好的成像质量.实际应用中还要综合考虑模板参量、信噪比等关键因素.     

ZnSe/SiO2复合薄膜光学常数与荧光光谱的研究

采用溶胶-凝胶工艺与原位生长技术，制备了ZnSe/SiO₂复合薄膜.X射线衍射分 析表明薄膜中ZnSe晶体呈立方闪锌矿结构.X射线荧光分析结果显示薄膜中Zn与Se摩尔比为1 ∶1.01—1∶1.19.利用场发射扫描电子显微镜观察了复合薄膜的表面形貌，结果表明复合薄 膜表面既存在尺寸约为400nm的ZnSe晶粒，也存在尺寸小于100nm的ZnSe晶粒.利用椭偏仪测 量了薄膜椭偏角Ψ，Δ与波长λ的关系，采用Maxwell-Garnett有效介质理论对薄膜的光学 常数、厚度、气孔率、ZnS 关键词： 2复合薄膜')" href="#">ZnSe/SiO₂复合薄膜 光学性质 椭偏光度法 荧光光谱     

F+H2→HF+H反应的全量子态分辨的散射动力学研究

利用高灵敏度的氢原子里德堡飞渡时间谱方法研究了 F H_2→HF H 反应碰撞能在5.02kJ/mol 下的交叉分子束反应态态散射动力学.所有在时间飞渡谱中被观测到的谱峰可以归属为 HF 产物的振转态结构.还观测到了明显的 HF(v’=3)前向散射,以及少许的 HF(v’=2)前向散射.