Kinetic study of the reaction of OH with CH2I2

Flash photolysis (FP) coupled to resonance fluorescence (RF) was used to measure the absolute rate coefficients (k(1)) for the reaction of OH(X(2)Π) radicals with diiodomethane (CH(2)I(2)) over the temperature range 295-374 K. The experiments involved time-resolved RF detection of the OH (A(2)Σ(+)→X(2)Π transition at λ = 308 nm) following FP of the H(2)O/CH(2)I(2)/He mixtures. The OH(X(2)Π) radicals were produced by FP of H(2)O in the vacuum-UV at wavelengths λ > 120 nm. Decays of OH radicals in the presence of CH(2)I(2) are observed to be exponential, and the decay rates are found to be linearly dependent on the CH(2)I(2) concentration. The results are described by the Arrhenius expression k(1)(T) = (4.2 ± 0.5) × 10(-11) exp[-(670 ± 20)K/T] cm(3) molecule(-1) s(-1). The implications of the reported kinetic results for understanding the atmospheric chemistry of CH(2)I(2) are discussed.     

Lie algebras associated to systems of Dyson–Schwinger equations

We consider systems of combinatorial Dyson–Schwinger equations in the Connes–Kreimer Hopf algebra HI of rooted trees decorated by a set I. Let H(S) be the subalgebra of HI generated by the homogeneous components of the unique solution of this system. If it is a Hopf subalgebra, we describe it as the dual of the enveloping algebra of a Lie algebra g(S) of one of the following types:

• 1. 

  g(S) is an associative algebra of paths associated to a certain oriented graph.

• 2. 

  Or g(S) is an iterated extension of the Faà di Bruno Lie algebra.

• 3. 

  Or g(S) is an iterated extension of an infinite-dimensional abelian Lie algebra.

We also describe the character groups of H(S).     

On typically real functions which are generated by a fixed typically real function

Let T be the family of all typically real functions, i.e. functions that are analytic in the unit disk Δ:= {z ∈ ℂ: |z| < 1}, normalized by f(0) = f′(0) − 1 = 0 and such that Imz Im f(z) ⩾ 0 for z ∈ Δ.     

An analysis of p-median location problem: Effects of backup service level and demand assignment policy

Any solution to facility location problems will consider determining the best suitable locations with respect to certain criteria. Among different types of location problems, involving emergency service system (ESSs) are one of the most widely studied in the literature, and solutions to these problems will mostly aim to minimize the mean response time to demands. In practice, however, a demand may not be served from its nearest facility if that facility is engaged in serving other demands. This makes it a requirement to assign backup services so as to improve response time and service quality. The level of backup service is a key, strategic-level planning factor, and must be taken into consideration carefully. Moreover, in emergency service operations conducted in congested demand regions, demand assignment policy is another important factor that affects the system performance. Models failing to adopt sufficient levels of backup service and realistic demand assignment policies may significantly deteriorate the system performance.Considering the classic p-median problem (pMP) location model, this paper investigates the effects of backup service level, demand assignment policy, demand density, and number of facilities and their locations on the solution performance in terms of multiple metrics. For this purpose, we adopt a combined optimization and simulation approach. We will first modify the classic pMP to account for distances to backup services. Next, we employ a discrete event simulation to evaluate the performance of location schemes obtained from the deterministic mathematical model. Our results provide insights for decision-makers while planning ESS operations.     

原子距边矢量、三键数与烷烃的13C NMR化学位移

提出一个新的原子描述符-原子距边矢量(μ)来表达碳原子在烷烃中所处环境信息,用该矢量和三键数作为参数与烷烃碳原子(含2~9个碳原子共63个烷烃分子,计326个不等价碳原子)的¹³C NMR化学位移相关联,得到的多元线性回归分析结果为:标准偏差S仅0.9629ppm,相关系数R为0.9957.用所得线性方程预测得精度为:误差在1.0,1.5和2.0ppm以内的分别占83%,90%和95%.     

Self polarization in GaAs–(Ga, Al)As quantum well wires: electric field and geometrical effects

The response of an electron to an external electric field in different shapes of infinite quantum well wires has been investigated. The self-polarization effect which can be defined as the influence of the barrier potential on the impurity electron is studied for the quantum well wire of square, rectangular and cylindrical cross-sections. An external electric field vanishes due to the self-polarization effect has been calculated. It is shown that the self-polarization effect outside of the center depends on both the geometrical form of the wire and the impurity position in the same structure.     

不同压制压力下NiFe2O4纳米固体的ESR研究

 以反滴共沉定法制备了NiFe₂O₄纳米微粉，并在不同压力下将其压制成纳成米固体，然后用XRD谱和ESR谱研究了NiFe₂O₄纳米固体结构和界百状态随压制压力的变化。实验结果表明，NiFe₂O₄纳米固体的结构在高压下没有明显的变化，但其ESR谱的共振线宽和g因子值随着压力升高均表示出先逐渐增大至最大值，然手缓慢下降的规律。这种变化可以归因于纳米固体内部界面离子间的磁相互作用在压力的下所发生和变化。这引起实验结果境示，对于NiFe₂O₄纳米固体而言，最佳的成型压力是4.5 GPa，在此压力下，NiFe₂O₄纳米粒子既可以被压制成致密的纳米固体，又能够保留下它们的纳米结构和纳米性质。     

Photoisomerizable bipyridine ligands and macroligands: absorption, photoisomerization properties and theoretical study.

Two 2,2'-bipyridines, substituted at the 4,4'-positions by p-dialkylaminophenylazostyryl moieties p-R2N-C6H4-N=N-C6H4-CH=CH-[6 a, R2N=nBu2N; 6 b, R2N=(nBu)(C4H8OTHP)N; 6 c, R2N=(nBu)(C4H8OH)N], were successfully synthesized by using Wadworth-Emmons reactions. The X-ray structure of 6 a has been determined. Esterification of 6 c with 2-bromoisobutyroylbromide afforded 6 d. This ligand was used as an initiator for the living radical polymerization of methylmethacrylate (MMA) and gave rise to macroligand 6 e. Thin films of good optical quality were obtained by the spin-coating technique. Photoisomerization experiments were carried out on 6 a in solution and on 6 e in both solution and film, and the kinetics of photochemical (E/Z) and thermal (Z/E) isomerization were investigated. They were found to show Z-E back isomerization typical of aminoazobenzene-type rather than of push-pull-type molecules. Density functional theoretical (TD-DFT) calculations were performed on model compound 6 a' (R2N=Me2N) to understand the structural and electronic transitions of the corresponding E-E, E-Z and Z-Z isomers. It was found that the E-E isomer is almost planar as observed experimentally by X-ray diffraction, whereas the Z-Z isomer, which is 35.4 kcal mol(-1) less stable than the E-E isomer, is nonplanar. The theoretical studies also reveal that several transitions of pi-pi*, n-pi* and charge-transfer (CT) types, are involved in the long-wavelength transition of 6 a (E-E). The same observations can be made for the (Z-Z) isomer, and the TD-DFT simulated spectrum fits quite nicely to the experimental, reproducing and explaining the apparition of a blue-shifted charge-transfer band at 390 nm.     

电磁内爆的准一维数值模拟

 提出一个用于电磁内爆过程数值模拟的准一维模型，对1 MJ电容器组电磁内爆优化方案进行了计算，并将计算结果与零维模型和一维模型的结果进行了比较。