Simultispin: A versatile graphical user interface for the simulation of solid-state continuous wave EPR spectra

Solid-state continuous wave (cw) electronic paramagnetic resonance (EPR) spectroscopy is particularly suitable for metal complex analysis. Extracting magnetic parameters by simulation is often necessary to describe the electronic structure of the studied molecular compounds that can have various electronic spin states and characterized by different parameters like g-values, hyperfine coupling or zero field splitting values. Easyspin toolbox on MATLAB is a powerful tool, but for the user, it requires spending time with coding and could discourage nonexperts. Facing this context, we have developed a graphical user interface called Simultispin, dedicated to solid-state cw-EPR spectra simulation. Some examples of experimental spectra of metal complexes (mixture of low spin and high spin Fe^III complexes, dynamic disorder of a Cu^II complex, photogeneration of a Mn^III complex), highlighting specific solid-state functions, are described and analyzed based on simulations performed with Simultispin. We hope that its ergonomy and the ease to set up a complete set of parameters to get reliable simulations could help a large EPR community to improve the efficiency of their interpretations.     

The effects of resource limitation and consensual incentives on cooperation

Exploring the evolution of cooperation has been one of the most challenging topics and attracted increasing attention in various realms. Hereby, we institute an analytic model where the relationship between the common benefits and contributions is the typical saturation nonlinearity. We investigate the evolutionary dynamics of cooperation with and without consensual incentives respectively. The population always evolves to full defection when the incentives are absent. Cooperation, however, can be promoted by consensual incentives when the degree of cooperators' preferences for incentives is great. There exists an intermediate amount of resources at which the positive effect of consensual incentives on cooperation is minimized. Furthermore, there is a U-shape relationship between the degree of cooperators' preference for an incentive and the evolution of cooperation. A greater basin of full cooperation can be induced when the cooperators' preference for reward is more pronounced than that for punishment.     

Simulation study on cooperation behaviors and crowd dynamics in pedestrian evacuation

Pedestrian evacuation is actually a process of behavioral evolution. Interaction behaviors between pedestrians affect not only the evolution of their cooperation strategy, but also their evacuation paths-scheduling and dynamics features. The existence of interaction behaviors and cooperation evolution is therefore critical for pedestrian evacuation. To address this issue, an extended cellular automaton(CA) evacuation model considering the effects of interaction behaviors and cooperation evolution is proposed here. The influence mechanism of the environment factor and interaction behaviors between neighbors on the decision-making of one pedestrian to path scheduling is focused. Average payoffs interacting with neighbors are used to represent the competitive ability of one pedestrian, aiming to solve the conflicts when more than one pedestrian competes for the same position based on a new method. Influences of interaction behaviors, the panic degree and the conflict cost on the evacuation dynamics and cooperation evolution of pedestrians are discussed. Simulation results of the room evacuation show that the interaction behaviors between pedestrians to a certain extent are beneficial to the evacuation efficiency and the formation of cooperation behaviors as well. The increase of conflict cost prolongs the evacuation time. Panic emotions of pedestrians are bad for cooperation behaviors of the crowd and have complex effects on evacuation time. A new self-organization effect is also presented.     

关于求解随机用户均衡问题的截断拟牛顿型信赖域法研究

信赖域法是一种保证全局收敛性的优化算法,为避免Hessian矩阵的计算,基于拟牛顿校正公式构造了求解带线性等式约束的非线性规划问题的截断拟牛顿型信赖域法.首先给出了截断拟牛顿型信赖域法的构造过程及具体步骤;然后针对随机用户均衡模型中变量和约束的特点对算法进行了修正,并将多种拟牛顿校正公式下所得结果与牛顿型信赖域法的结果进行了比较,结果发现基于对称秩1校正公式的信赖域法更为合适.最后基于数值算例结果得到了一些在算法编程过程中的重要结论,对其它形式信赖域法的编程实现具有一定的参考意义.     

ATIS和道路收费下混合SUE相对于SSO的效率损失

在ATIS和道路收费共同作用的异质性交通网络中,基于用户在信息接受程度与时间价值上的异质性,对用户进行合理分类,所有用户均按照随机方式进行择路.构建了多用户混合随机均衡等价的变分不等式模型,以及多用户随机社会最优模型.以用户感知的总出行成本作为系统性能评价的指标,当收费作为系统总成本的一部分时,分别在时间准则与费用准则下研究了多用户混合随机均衡相对于随机社会最优的绝对效率损失问题.研究结果表明,时间准则下的绝对效率损失上界与路段出行时间函数和混合随机均衡时系统的实际总出行时间有关,费用准则下的绝对效率损失上界还与出行者的社会经济特性和随机社会最优时系统的实际总出行时间有关.     

Catalytic Mechanisms of Transfer Hydrogenation of Azobenzene with Ammonia Borane by Pincer Bismuth Complex: Crucial Role of C=N Functional Group on the Pincer Ligand

Transfer hydrogenation of azobenzene with ammonia borane mediated by pincer bismuth complex 1 was systematically investigated through density functional theory calculations. An unusual metal-ligand cooperation mechanism was disclosed, in which the saturation/regeneration of the C=N functional group on the pincer ligand plays an essential role. The reaction is initiated by the hydrogenation of the C=N bond (saturation) with ammonia borane to afford 3^CN , which is the rate-determining step with Gibbs energy barrier (ΔG^≠) and Gibbs reaction energy (ΔG) of 25.6 and −7.3 kcal/mol, respectively. 3^CN is then converted to a Bi−H intermediate through a water-bridged pathway, which is followed up with the transfer hydrogenation of azobenzene to produce the final product N,N′-diphenylhydrazine and regenerate the catalyst. Finally, the catalyst could be improved by substituting the phenyl group for the tert-butyl group on the pincer ligand, where the ΔG^≠ value (rate-determining step) decreases to 24.0 kcal/mol.     

下承式梁拱组合桥梁的梁拱协作机理研究

文章将外部静定、内部高次超静定的梁拱组合桥梁分解成梁拱闭合体和吊杆两种构件,并且将吊杆力假定为膜张力,求解出了梁拱组合桥梁在均布荷载作用下拱肋分担的荷载大小及其修正系数,明确了其传力途径,定量地求出了梁拱分担的荷载比例,拱梁的拉压力偶矩大小以及梁拱截面的弯矩,并讨论了拱梁荷载比、弯矩比的影响因素及其关系,完整地揭示了下承式梁拱组合桥梁的梁拱协作机理.     

基于连续用电量和缴费时间差的客户信用动态评价模型

加大供电量和提高电费回收效率是供电商增加收益的主要途径,并且用电客户的缴费时间差直接影响着电费回收效率。在用电客户信息较少的情况下,仅仅依赖用电客户的用电量信息和缴费时间差信息,采用扩展的“S型”函数对用电量信息和缴费时间差信息进行整合建模,构建了一个能够度量客户持续用电能力和缴纳电费积极性的客户信用动态评价模型。应用构建的模型对赤峰市宁城县实际用电客户进行信用评价,评价结果与领域专家评价结果具有较高的一致性。     

Preface

<正>Biophysical chemistry is a relatively new branch of physical chemistry.Wikipedia-the free encyclopedia describes it with the following sentences(http://en.wikipedia.org/wiki/Biophysical_chemistry,cited on November 2,2014):"Biophysical chemistry is a physical science that uses the concepts of physics and physical chemistry for the study of     

10 Jahre Ständige Kommission des RGW für die friedliche Anwendung der Atomenergie

0. Einleitwng

1. Reaktorwissenschaft und -technik und Kernenergetik

2. Kerntechnischer Gerätebau

3. Produktion von Isotopenerzeugnissen

4. Strahlenschulz und Schutztechnik

5. Isotopenanwendung

6. Strahlentechnik

7. Zur weiteren Tätigkeit der Ständigen Kommission Atomenergie des RGW