A new near-infrared fluorescent chemodosimeter for discrimination of sulfide from disulfide

Research on Chemical Intermediates - A new near-infrared fluorescent “turn-on” chemodosimeter (probe 1) based on dicyanomethylene-4H-chromene fluorophore for sulfide was developed....     

Ab-initio calculations of structural,electronic,and optical properties of Zn_3(VO_4)_2

The structural, electronic, and optical properties of Zn_3(VO_4)_2 are investigated using full potential linearized augmented plane wave(FP-LAPW) method within the framework of density functional theory(DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation(GGA),GGA+U, and the Tran–Blaha modified Becke–Johnson(TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result(3.3 eV). The optical anisotropy is analyzed through optical constants,such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption(1.5 × 10~(6) cm~(-1)) of photons in the ultraviolet region.     

Synthesis and characterization of Li1.05Co1/3Ni1/3Mn1/3O1.95X0.05 (X = Cl,Br) cathode materials for lithium-ion battery

In order to improve the thermal stability and dynamic performance of LiCo_1/3Ni_1/3Mn_1/3O₂ materials, Cl-doped and Br-doped materials were synthesized via the co-precipitation method. The morphology, structure, electrochemical performance and thermal stability were characterized by environment scanning electron microscopy (ESEM), X-ray diffraction (XRD), electrochemical impedance spectroscopy (EIS), charge–discharge cycling and differential scanning calorimetry (DSC). Results show that all materials had a stable layered structure with α-NaFeO₂ and that Cl-doping slightly increased the size of grains. Both Cl-doping and Br-doping improved the high rate of discharge capacity, cycle-life performance and thermal stability, but Cl-doping was better than Br-doping in improving the material structure stability, dynamic performance and thermal stability.     

A simplified adaptive Cartesian grid system for solving the 2D shallow water equations

This paper presents a new simplified grid system that provides local refinement and dynamic adaptation for solving the 2D shallow water equations (SWEs). Local refinement is realized by simply specifying different subdivision levels to the cells on a background uniform coarse grid that covers the computational domain. On such a non‐uniform grid, the structured property of a regular Cartesian mesh is maintained and neighbor information is determined by simple algebraic relationships, i.e. data structure becomes unnecessary. Dynamic grid adaptation is achieved by changing the subdivision level of a background cell. Therefore, grid generation and adaptation is greatly simplified and straightforward to implement. The new adaptive grid‐based SWE solver is tested by applying it to simulate three idealized test cases and promising results are obtained. The new grid system offers a simplified alternative to the existing approaches for providing adaptive mesh refinement in computational fluid dynamics. Copyright © 2011 John Wiley & Sons, Ltd.     

Inhomogeneous Distribution of Cationic Surfactants around Anionic Molecular Clusters

An interesting phenomenon is reported when uranyl peroxide nanoclusters U₆₀ (Li_48+mK₁₂(OH)_m[UO₂(O₂)(OH)]₆₀ (H₂O)_n, m≈20 and n≈310) interact with a small number of cationic surfactant molecules. Cationic surfactant molecules do not distribute evenly around the U₆₀ clusters during the interaction as expected. Instead, a small fraction of U₆₀ clusters attract almost all the surfactant molecules, leading to the self-assembly into supramolecular structures by using surfactant–U₆₀ complexes as building locks, and later further aggregate and precipitate based on hydrophobic interaction, whereas the rest of the clusters remained unbounded soluble macroions in bulk dispersion. This phenomenon nicely demonstrates a unique feature of macroion solutions. Considering that Debye–Hückel approximation is no longer valid in such solutions, the competition between the local electrostatic interaction and hydrophobic interaction becomes important to regulate the solution behaviors of macroions.     

FeOOH Nanocubes Anchored on Carbon Ribbons for Use in Li/O2 Batteries

A composite of FeOOH nanocubes anchored on carbon ribbons has been synthesized and used as a cathode material for Li/O₂ batteries. Fe²⁺ ion-exchanged resin serves as a precursor for both FeOOH nanocubes and carbon ribbons, which are formed simultaneously. The as-prepared FeOOH cubes are proposed to have a core–shell structure, with FeOOH as the shell and Prussian blue as the core, based on information from XPS, TEM, and EDS mapping. As a cathode material for Li/O₂ batteries, FeOOH delivers a specific capacity of 14816 mA h g⁻¹_cathode with a cycling stability of 67 cycles over 400 h. The high performance is related to the low overpotential of the oxygen reduction/evolution reaction on FeOOH. The cube structure, the supporting carbon ribbons, and the -OOH moieties all contribute to the low overpotential. The discharge product Li₂O₂ can be efficiently decomposed in the FeOOH cathode after a charging process, leading to higher cycling stability. Its high activity and stability make FeOOH a good candidate for use in non-aqueous Li/O₂ batteries.