A theoretical study of the ion pair SN2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism

This paper is devoted to a detailed theoretical study of an ion pair S_N2 reaction LiNCO+CH₃F in the gas phase and in solution at the level of MP2(full)/6-31+G**//HF/6-31+G**. Two possible reaction mechanisms, inversion and retention, are discussed. There are eight possible reaction pathways. The inversion mechanism is more favorable no matter in the gas phase or in solution based on analyses of the transition structures. Methyl isocyanate should form preferentially in the gas phase and more stable methyl cyanate is the main product in solution. The retardation of the reaction in solvents was attributed to the difference in solvation in the separated reactants and in the transition state.     

Phenylene dendrimers and novel hyperbranched polyphenylenes as light emissive materials for blue OLEDs

New materials based on low-generation polyphenylene dendrimers with the light emission in the blue spectrum range were synthesized and examined for an efficient organic light emitting diodes (OLED) application. It has been shown that the ratio of p-phenylene groups with high fluorescence parameters to 1,3,5-triphenylbenzene groups with low fluorescent parameters may be the possible reason for the experimental variations of relative quantum yield of photoluminescence in the compounds explored. The quantum yield value is increased with a number of dendrimer generations up to 50–70%. The role of bromine atoms as the luminescence quenchers have been demonstrated, which is important for synthesis route choice.     

广义Sierpinski集

本文考察了包括平面上的各种广义 Cantor集 ,Sierpinski集和包括某些连续不可微曲线在内的广义 Sierpinski集 .由相似变换 ,导出了它们的级数表达式 ,并利用它和字符串空间的对应关系 ,计算出它们的Hausdorff维数     

Ultraslow phonon-assisted collapse of tubular image states

We predict ultraslow collapse of “tubular image states” (TIS) on material surfaces. TIS are bound Rydberg-like electronic states formed at large distances (∼30 nm) from the surfaces of suspended circularly-symmetric nanowires, such as metallic C nanotubes. The states are formed in potential wells, resulting from a combination of the TIS-electron attraction to image charges in the nanotube and its centrifugal repulsion, caused by spinning around the tube. We demonstrate that TIS can collapse on the tube surface by passing their angular momentum l to circularly polarized flexural phonons excited in the tube. Our analysis shows that for highly detached TIS with l ? 6 the relaxation lifetimes are of the order of 10 ns-1 μs, while for l < 6 these lifetimes are reduced by several orders of magnitude.     

四阶非线性边值问题解的存在性与上下解方法

该文讨论四阶常微分方程边值问题u^(4)(t)=f(t,u,u″), t∈［0,1］,u(0)=u(1)=u″(0)=u″(1)=0解的存在性, 其中f(t,u,v):［0,1］×R×R→R为Carathéodory函数. 在不限制f关于u,v的增长阶, 不假定f关于u,v的单调性的一般情形下, 用上下解方法获得了解的存在性结果,并讨论了单调迭代求解的有效性.     

Designing an effective federal biomass program

This article addresses two questions: Has the effectiveness of the US governments federal research and development (R&;D) spending suffered from the post-1980 strategic change from freely shared and publicly owned to privately owned scientific advances? What criteria would a federal R&;D program use to design a strategy that most effectively enhances the well-being of farmers and rural communities? Several studies found that the pre-1980 US Department of Agriculture research strategy was very effective. No comparable studies have analyzed the comparative effectiveness of the post-1980 strategy of restricting access to the results of public research. Recent experience and several analytical studies suggest that to significantly enhance the health of rural economies from an expanded use of plant matter as an industrial material, federal policy should channel scientific and engineering research into small- and medium-sized production and processing technologies and should encourage farmer-owned, value-added enterprises.     

车前子中多糖含量的测定

采用蒽酮-硫酸法比色测定，用精制车前子多糖测得车前子多糖对葡萄糖的换算因子，对我国同属不同品种的车前子不同采集时间及炮制前后其多糖含量进行了比较研究。结果表明：此测定方法简便可行。供试液在8h内显色稳定，重现性较好，平均回收率为97．8％，RSD=1．41％(n=5)。江西吉安产大粒车前子生品多糖含量在9．15％～9．83％之间，炮制后其多糖含量在6．29％～6.81％之间；南昌新祺周车前GAP标准基地的大粒车前子生品多糖含量为7.85％～8．38％，炮制后其多糖含量为6．01％～6．64％；东北产的小粒车前子生品多糖含量为6．61％，炮制后其多糖含量为6．45％。     

Local Feasible QP-Free Algorithms for the Constrained Minimization of SC1 Functions

We consider the problem of minimizing an SC¹ function subject to inequality constraints. We propose a local algorithm whose distinguishing features are that: (a) a fast convergence rate is achieved under reasonable assumptions that do not include strict complementarity at the solution; (b) the solution of only linear systems is required at each iteration; (c) all the points generated are feasible. After analyzing a basic Newton algorithm, we propose some variants aimed at reducing the computational costs and, in particular, we consider a quasi-Newton version of the algorithm.     

Time Series Prediction Based on Chaotic Attractor

A new prediction technique is proposed for chaotic time series. The usefulness of the technique is thatit can kick off some false neighbor points which are not suitable for the local estimation of the dynamics systems. Atime-delayed embedding is used to reconstruct the underlying attractor, and the prediction model is based on the timeevolution of the topological neighboring in the phase space. We use a feedforward neural network to approximate thelocal dominant Lyapunov exponent, and choose the spatial neighbors by the Lyapunov exponent. The model is testedfor the Mackey-Glass equation and the convection amplitude of lorenz systems. The results indicate that this predictiontechnique can improve the prediction of chaotic time series.