Hantzsch Ester as a Visible-Light Photoredox Catalyst for Transition-Metal-Free Coupling of Arylhalides and Arylsulfinates

Diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (HEH) has been utilized as a visible-light photoredox catalyst for the cross coupling of arylhalides and arylsulfinates without transition metal, sacrificial agent, and mediator. This method is compatible with various functional groups and provides diaryl sulfones in good to high yields. Mechanistic studies indicate that this reaction undergoes the stepwise light irradiation of HE⁻, single electron transfer (SET) in donor–acceptor complex (DAC) from *HE⁻ to arylhalide, trapping of aryl radical with sulfinate, and SET oxidation of sulfone radical anion by HE^. to sulfone by the DAC method.     

静高压下Al80Mn14Si6合金准晶相形成的研究

 本文首次研究了Al₈₀Mn₁₄Si₆合金在静高压下准晶相得形成。利用静高压熔态淬火方法，在压力2.8和3.1 GPa下得到淬火的Al-Mn-Si样品。电子和X射线衍射实验表明，高压淬火样品中含有准晶二十面体相和非晶相。X射线衍射实验还表明，高压淬火样品经350 ℃退火一小时基本上没有发生变化；而经过500 ℃退火一小时后，准晶相晶化为α-Al₇₃Si₁₀Mn₁₇相。另外，电子衍射实验表明，高压淬火后样品中还存在其它中间亚稳相。本文还讨论了静高压熔态淬火方法的适用性。     

The effect of wave characteristics on rivulet formation in heated liquid films

Formation of rivulets on the surface of non-isothermal water film falling vertically over the heaters with different sizes and boundary conditions was studied experimentally. The distances between rivulets were measured depending on Reynolds number, heat flux density and film path (a distance between the lower edge of a film-former nozzle and the measurement point of film flow characteristics). The breakdown of solitary waves at liquid film heating was revealed. Four zones of film path influence on rivulet formation were distinguished.     

Characterization of the soluble one-generated totally saturated formations of finite groups

We prove that the finite length condition for the lattice of τ-closed totally saturated subformations of a τ-closed totally saturated formation is equivalent to the finite length condition for this lattice, and it is also equivalent for the formation to be soluble and one-generated.     

甲基紫分子拉曼激发虚态的研究

从拉曼峰强入手,求得了甲基紫分子的“时间分辨键极化率”,并与第一原理计算的基态电子密度做对比,讨论了该分子的激发拉曼虚态的性质.研究结果表明,该分子的拉曼激发虚态中电子向分子外围以及两环之间的键流动,并且拉曼弛豫后的键极化率分布与基态电子的密度分布相似.通过研究键极化率的弛豫过程,发现连接两环的键上的键极化率弛豫时间较其他键大.这些结果说明了甲基紫这类双环分子拉曼激发虚态的性质,这对于研究拉曼散射的中间态具有一定意义. 关键词： 拉曼峰强 时间分辨键极化率 弛豫特征时间     

Territories,corridors, and networks: A biological model for the premodern state

When depicted on maps as homogenous territorial wholes, ancient states are visually summarized as static entities in a way that conceals the highly fluid dynamics of polity formation, maintenance, and growth. Models derived from studies of animal behavior show that “territory” does not consist of an undifferentiated use of the landscape. Instead, the concept of territory can be parsed into a series of resource‐rich nodes linked by corridors of access, surrounded by unutilized regions and boundaries marked at points of competition. Ancient human groups also can be analyzed as having perceived and occupied landscapes through strategies of flexible networks in which nodes and corridors were surrounded by unutilized spaces around which boundaries were selectively identified and defended. This strategy is identifiable in human social groups at different levels of complexity ranging from hunter‐gatherers through ancient chiefdoms and states. © 2007 Wiley Periodicals, Inc. Complexity 12: 28–35, 2007     

Pattern recognition and data mining software based on artificial neural networks applied to proton transfer in aqueous environments

In computational physics proton transfer phenomena could be viewed as pattern classification problems based on a set of input features allowing classification of the proton motion into two categories： transfer ＇occurred＇ and transfer ＇not occurred＇. The goal of this paper is to evaluate the use of artificial neural networks in the classification of proton transfer events, based on the feed-forward back propagation neural network, used as a classifier to distinguish between the two transfer cases. In this paper, we use a new developed data mining and pattern recognition tool for automating, controlling, and drawing charts of the output data of an Empirical Valence Bond existing code. The study analyzes the need for pattern recognition in aqueous proton transfer processes and how the learning approach in error back propagation （multilayer perceptron algorithms） could be satisfactorily employed in the present case. We present a tool for pattern recognition and validate the code including a real physical case study. The results of applying the artificial neural networks methodology to crowd patterns based upon selected physical properties （e.g., temperature, density） show the abilities of the network to learn proton transfer patterns corresponding to properties of the aqueous environments, which is in turn proved to be fully compatible with previous proton transfer studies.     

8-氧-2'-去氧鸟嘌呤核苷水解机理的理论研究

本文用计算化学的方法研究了有单个水分子参与的8-氧-2'-去氧鸟嘌呤核苷(8-oxodG)的N-糖苷键水解反应机理。研究结果表明,水分子有两个进攻方向,即水分子可以从去氧核糖糖环的上方和下方进攻C1'并且8-氧鸟嘌呤碱基的O8原子和N9原子都可以摘取去氧糖环的Ha-2'。因此,8-oxodG与单个水分子作用的水解反应有四条不同的反应通道,且每条反应通道都包括两步,都形成类双氢呋喃中间体。O8原子摘取去氧糖糖环Ha-2'的反应的两条反应途径的第一步的活化能相近,约为41.98 kcal/mol;而N9原子摘取去氧糖糖环Ha-2'的反应的两条反应途径的第一步的活化能也相近,约为47.31 kcal/mol。碱基上O8原子摘取去氧核糖糖环Ha-2'的反应的两条反应途径更具有优势。     

利用井中偶极弯曲波反演渗透率的影响因素及灵敏度分析

本文以各向同性饱和流体孔隙介质充液井孔中声场传播理论为基础,系统考察了影响偶极弯曲波特征的主要因素,分析了快慢地层条件下弯曲波衰减和速度对不同参数的敏感度,对比结果表明,弯曲波的速度基本不受地层渗透率的影响,其衰减对渗透率的敏感性要远高于速度。弯曲波中心频率会随着波的衰减而发生偏移,说明利用弯曲波衰减和频移特征联合反演地层渗透率是可行的。通过对比快慢地层下的弯曲波衰减和速度灵敏度曲线,发现在慢速地层中反演渗透率的结果要好于快速地层。同时,本文也指出在低孔低渗储层中,还可以考虑利用弯曲波衰减识别气层。     

Maximum norms of random sums and transient pattern formation

Many interesting and complicated patterns in the applied sciences are formed through transient pattern formation processes. In this paper we concentrate on the phenomenon of spinodal decomposition in metal alloys as described by the Cahn-Hilliard equation. This model depends on a small parameter, and one is generally interested in establishing sharp lower bounds on the amplitudes of the patterns as the parameter approaches zero. Recent results on spinodal decomposition have produced such lower bounds. Unfortunately, for higher-dimensional base domains these bounds are orders of magnitude smaller than what one would expect from simulations and experiments. The bounds exhibit a dependence on the dimension of the domain, which from a theoretical point of view seemed unavoidable, but which could not be observed in practice.

In this paper we resolve this apparent paradox. By employing probabilistic methods, we can improve the lower bounds for certain domains and remove the dimension dependence. We thereby obtain optimal results which close the gap between analytical methods and numerical observations, and provide more insight into the nature of the decomposition process. We also indicate how our results can be adapted to other situations.