Molecular dynamics study of salt effects on micellization of N-dodecyl-N,N-dimethyl-3-ammonio-1-propane-sulfonate

In this paper, molecular dynamics simulation methods were used to investigate salt effects on micellization of N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propane-sulfonate (SB12-3) in aqueous solution. It is proved that micelle shapes transform from spherical to prolate spherical shape after 30.0?ns simulation with different NaCl and CaCl₂ concentration. By comparison with the eccentricity value without salt addition, SB12-3 shows salt tolerance behaviors due to its unique “inner salt” structure of amphiphilic surfactant. Radial distribution function (RDF), hydrophobic groups solvent accessible surface area (SASA), hydrogen bond, and the deuterium order parameter (S_CD) are to elucidate salt effects on SB12-3 micelle formation. The radius of micelle is achieved by the related RDF value and in accordance with other researches. The addition of NaCl and CaCl₂ didn’t change the structure of micelle significantly and have little effects on the interactions between SB12-3 and water molecule. By comparison with the results without salt system, SASA of hydrophobic groups is almost the same, and SASA of hydrophilic groups and total molecule fluctuates only slightly. This further indicates that the surface of micelles is more hydrophilic due to the strong interactions between SB12-3 and water molecules. The existence of NaCl and CaCl₂ will enhance the hydrophilic interactions.     

Intermolecular [2+2] photocycloaddition of chalcones with 2,3-dimethyl-1,3-butadiene under neat reaction conditions

The intermolecular [2 + 2] photocycloaddition of chalcones with 2,3-dimethyl-1,3-butadiene under visible-light irradiation for the synthesis of cyclobutane derivatives has been developed. Without using any photosensitizer, metallic catalyst and solvent, the reaction proceeded with high regioselectivity and moderate to high stereoselectivity. Mild reaction conditions and no additives make the reaction easy to operate. Control experiments and density functional theory (DFT) computations demonstrated that the reaction takes place via visible-light activation of chalcones, which is different from the previously reported [2 + 2] cycloaddition of chalcones.     

Design,synthesis, and fungicidal activity of novel 1,3,4-oxadiazole derivatives

Employing the intermediate derivatization method (IDM), a series of 1,3,4-oxadiazole derivatives containing arylpyrazoloxyl moiety were designed and synthesized. In vitro bioassays showed that these compounds have moderate to significant fungicidal activity against rice sheath blight and sorghum anthracnose. Furthermore, compound 20 is a promising fungicide for further development.     

Effects of degree of substitution on stearic acid-modified Bletilla striata polysaccharides nanoparticles and interactions between nanoparticles and bovine serum albumin

A stearic acid-modified Bletilla striata polysaccharides nanoparticle was fabricated. The effects of degree of substitution on its characteristic properties, the interactions of nanoparticles with bovine serum albumin and cell toxicity were assessed.     

A novel potential-triggered SBA-15/PANI/PSS composite film for selective removal of lead ions from wastewater

In this study, a novel potential-triggered electroactive composite film consisting of mesoporous silica SBA-15, polyaniline (PANI), and polystyrenesulfonate (PSS) was fabricated in an aqueous electrolyte solution via a facile pulse potentiostatic method. The obtained composite film was characterized by Fourier transform infrared spectroscopy (FT-IR), thermogravimetric (TG) analysis, and scanning electron microscopy (SEM). The ion exchange properties were evaluated in a solution containing 0.1 M Pb(NO₃)₂ by using an electrochemical quartz crystal microbalance (EQCM) as well as cyclic voltammetry (CV) method. It was found that the uptake/release of Pb²⁺ ions in/from SBA-15/PANI/PSS composite film was successfully achieved by modulating the redox states of the electroactive composite film, and the composite film exhibited different ion exchange behaviors at different scan rates. Based on these results, the ion exchange mechanism was proposed. Compared with the PANI/PSS composite film, the SBA-15/PANI/PSS composite film had higher adsorption capacity as well as higher selectivity toward Pb²⁺ ions, which should be attributed to the 3D porous morphology of the composite film with more active sites in the mesoporous SBA-15. Remarkably, the film maintained a high stability over 97% even after 500 successive cycles. It is expected that this SBA-15/PANI/PSS composite film can serve as a promising electroactive material for the effective separation of Pb²⁺ ions from wastewater.

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On the limiting factor of impregnation methods for developing Cu/CeO<Subscript>2</Subscript> anodes for solid oxide fuel cells

The efficiency of impregnation methods for making Cu-based solid oxide fuel cells (SOFCs) is qualitatively characterized for the first time through a conformal coating model. It is found that the low-efficiency results from the uneven distribution of Cu instead of the small loading. Most of the Cu deposits form isolated islands, e.g., in a 20.4 vol.% Cu-loaded anode, 81% Cu is isolated from each other. In order to address the limited impregnation efficiency, two different procedures are adopted to fabricate the practical Cu/CeO₂ anodes, namely, simultaneous and sequential impregnation procedures. It is found that CeO₂ works as a solid dispersant, improving the Cu distribution drastically. Compared to the Cu-only anode, more than a threefold improvement of impregnation efficiency is achieved by both methods. The anode made by the sequential impregnation yields the best performance in CH₄ at 700 °C, 170 mW cm^?2, which represents an 18% enhancement over that of the simultaneous impregnation, or 340% over the Cu-only anode. These findings demonstrate that it is of importance to optimize the Cu impregnation to yield a highly active anode, and the sequential impregnation method is a promising procedure to break the efficiency-limiting factor and produce a high-performance anode with minimized fabrication effort.     

Thermo- and pH- dual responsive inorganic-organic hybrid hydrogels with tunable luminescence

A thermo- and pH- dual responsive luminescent hydrogel was successfully constructed by coupling dysprosium-containing polyoxometalates Na₉DyW₁₀O₃₆ (DyW₁₀) with the ABA triblock copolymer, where the B block is PEO and the A block is the thermosensitive poly(methoxydi(ethylene glycol) methacrylate-co-N,N-dimethylaminoethyl methacrylate). The complex hybrid underwent a sol-gel phase transition above the lower critical solution temperature (LCST) of the A block. DyW₁₀ was electrostatically encapsulated into the hydrophobic domain of the A block with enhanced photoluminescence. When temperature cooled down, the luminescence could be restored. By addition of acids to protonate the A block, and emission of DyW₁₀ was simultaneously enhanced. Sensitivity of poly(N,N-dimethy laminoethyl methacrylate) (PDMAEMA) to pH also enabled the emission of DyW₁₀/copolymer hydrogel to be reversibly switched by alternating acid/base treatments.     

用广义交互确认方法选择良好参数进行多元多项式散乱数据自然样条光顺

1．简介多元样条函数在多元逼近中发挥很大作用，已有数量相当多的综合报告和研究论文正式发表，就在1996年6月在法国召开的第三届国际曲线与曲面会议上便有不少多元样条方面的报告，不过总的感觉是仍然缺乏对噪声数据特别是散乱数据的有效光顺方法．李岳生、崔锦泰、关履泰、胡日章等讨论广义调配样条与张量积函数，并用希氏空间样条方法处理多元散乱数据样条插值与光顺，提出多元多项式自然样条，推广了相应一元的结果．我们知道，在样条光顺中有一个如何选择参数的问题，用广义交互确认方法（generalizedcross－validation，以下简称GC…     

Oscillation for systems of nonlinear neutral type parabolic partial functional differential equations

This paper discusses the oscillation of solutions for systems of nonlinear neutral type parabolic partial fuctional differential equations of the form