Electrochemical hydrogen storage properties of melt-spun Ti0.9Zr0.1V0.2Ni1.5La0.5 alloy

The Ti_0.9Zr_0.1V_0.2Ni_1.5La_0.5 alloy samples were synthesized by melt-spinning technique at the different wheel velocity (cooling rate), and the structure and electrochemical hydrogen storage properties were investigated. The result indicated that the structure of the melt-spun ribbons mainly contains C14 Laves phase and V-based solid solution phase. The discharge capacity, cyclic stability, high-rate discharge ability and electrochemical kinetic of the alloy electrodes are correlated with the cooling rate (wheel velocity), and the maximum discharge capacity is over 200 mA·h/g at the wheel velocity of 20 m/s.     

部分有机物蝌蚪麻醉活性的预测

基于定量结构-活性相关性（QSAR）原理,研究了49种有机化合物结构与其蝌蚪麻醉活性的内在定量关系。首先应用分子电性作用矢量（molecular electronegativity interaction vector,MEIV）表征49种有机化合物的结构,再采用多元线性回归（MLR）方法建立了相应的QSAR预测模型,最后对所建模型分别进行了内部验证和外部验证。所建模型的复相关系数(Rcum)、留一法(LOO)交互校验复相关系数(RCV)和外部样本校验复相关系数(Qext)分别为0.9415、0.9127和0.9253,证明该模型均具有较高的稳定性和预测能力。     

任意偏振激光作用下二维模型H原子的谐波发射

采用二维渐近边界条件和辛算法数值求解了任意偏振激光和H原子相互作用的二维含时Schrödinger方程的无穷空间初值问题. 计算了二维H原子在不同偏振激光作用下的谐波发射,得到各种椭圆率下谐波谱的特点与已有文献结果一致.通过电子的基态布居概率和某一时刻的概率密度分布以及电子的平均位移,对不同椭圆率下谐波谱的特点进行了分析. 结果表明,将渐近边界条件和辛算法推广到二维是合理和有效的. 关键词： 二维渐近边界条件 辛算法 任意偏振激光 高次谐波     

The Armstrong–Frederick cyclic hardening plasticity model with Cosserat effects

We propose an extension of the cyclic hardening plasticity model formulated by Armstrong and Frederick which includes micropolar effects. Our micropolar extension establishes coercivity of the model which is otherwise not present. We study then existence of solutions to the quasistatic, rate-independent Armstrong–Frederick model with Cosserat effects which is, however, still of non-monotone, non-associated type. In order to do this, we need to relax the pointwise definition of the flow rule into a suitable weak energy-type inequality. It is shown that the limit in the Yosida approximation process satisfies this new solution concept. The limit functions have a better regularity than previously known in the literature, where the original Armstrong–Frederick model has been studied.     

A Shifted Double-Diamond Titania Scaffold

Photonic crystals are expected to be metamaterials because of their potential to control the propagation of light in the linear and nonlinear regimes. Biological single-network, triply periodic constant mean curvature surface structures are considered excellent candidates owing to their large complete band gap. However, the chemical construction of these relevant structures is rare and developing new structures from thermodynamically stable double-network self-organizing systems is challenging. Herein, we reveal that the shifted double-diamond titania scaffold can achieve a complete band gap. The largest (7.71 %) band gap is theoretically obtained by shifting 0.332 c with the dielectric contrast of titania (6.25). A titania scaffold with similar shifted double-diamond structure was fabricated using a reverse core–shell microphase-templating system with an amphiphilic diblock copolymer and a titania source in a mixture of tetrahydrofuran and water, which could result in a 2.05–3.78 % gap.     

Effect of fractional crystallization on composition and thermal characteristics of avocado (Persea americana) butter

Fractionation of plant butters like avocado (Persea americana) may yield useful fat derivatives with distinct physical and functional properties. In this study, avocado butter was sequentially crystallized in acetone at 5 °C (2 h), 0 °C (24 h), and ?20 °C (24 h) until the mother-liquor becomes devoid of any crystal formation. The high-melting stearin isolated at 5 °C and low-melting olein isolated at ?20 °C were compared with the original sample in terms of fatty acid and triacylglycerol (TAG) compositions and thermal profiles. With respect to the original sample, low-melting olein is possessed with higher proportions of diunsaturated and triunsaturated TAG while high-melting stearin is found to become enriched with disaturated and trisaturated TAG molecules. These differences in compositions make the basic physico-chemical parameters as well as the thermal profiles of high-melting stearin and low-melting olein to be distinctly different from those of the original sample.     

Stable Anticancer Gold(III)–Porphyrin Complexes: Effects of Porphyrin Structure

In the design of physiologically stable anticancer gold(III) complexes, we have employed strongly chelating porphyrinato ligands to stabilize a gold(III) ion [Chem. Commun. 2003 , 1718; Coord. Chem. Rev. 2009 , 253, 1682]. In this work, a family of gold(III) tetraarylporphyrins with porphyrinato ligands containing different peripheral substituents on the meso‐aryl rings were prepared, and these complexes were used to study the structure–bioactivity relationship. The cytotoxic IC₅₀ values of [Au(Por)]⁺ (Por=porphyrinato ligand), which range from 0.033 to >100 μM , correlate with their lipophilicity and cellular uptake. Some of them induce apoptosis and display preferential cytotoxicity toward cancer cells than to normal noncancerous cells. A new gold(III)–porphyrin with saccharide conjugation [Au(4‐glucosyl‐TPP)]Cl ( 2 a ; H₂(4‐glucosyl‐TPP)=meso‐tetrakis(4‐β‐D ‐glucosylphenyl)porphyrin) exhibits significant cytostatic activity to cancer cells (IC₅₀=1.2–9.0 μM ) without causing cell death and is much less toxic to lung fibroblast cells (IC₅₀>100 μM ). The gold(III)–porphyrin complexes induce S‐phase cell‐cycle arrest of cancer cells as indicated by flow cytometric analysis, suggesting that the anticancer activity may be, in part, due to termination of DNA replication. The gold(III)–porphyrin complexes can bind to DNA in vitro with binding constants in the range of 4.9×10⁵ to 4.1×10⁶ dm³ mol^?1 as determined by absorption titration. Complexes 2 a and [Au(TMPyP)]Cl₅ ( 4 a ; [H₂TMPyP]⁴⁺=meso‐tetrakis(N‐methylpyridinium‐4‐yl)porphyrin) interact with DNA in a manner similar to the DNA intercalator ethidium bromide as revealed by gel mobility shift assays and viscosity measurements. Both of them also inhibited the topoisomerase I induced relaxation of supercoiled DNA. Complex 4 a , a gold(III) derivative of the known G‐quadruplex‐interactive porphyrin [H₂TMPyP]⁴⁺, can similarly inhibit the amplification of a DNA substrate containing G‐quadruplex structures in a polymerase chain reaction stop assay. In contrast to these reported complexes, complex 2 a and the parental gold(III)–porphyrin 1 a do not display a significant inhibitory effect (<10 %) on telomerase. Based on the results of protein expression analysis and computational docking experiments, the anti‐apoptotic bcl‐2 protein is a potential target for those gold(III)–porphyrin complexes with apoptosis‐inducing properties. Complex 2 a also displays prominent anti‐angiogenic properties in vitro. Taken together, the enhanced stabilization of the gold(III) ion and the ease of structural modification render porphyrins an attractive ligand system in the development of physiologically stable gold(III) complexes with anticancer and anti‐angiogenic activities.