四苯基卟啉金属螯合物的反相高效液相色谱保留行为研究

 研究了四苯基卟啉金属螯合物(TPP)的高效液相色谱保留行为。在C18柱上试验以各种有机溶剂洗脱金属螯合物,最终选择了甲醇-丙酮的非 水体系作流动相。各螯合物的保留顺序为：ZnTPP＜TPP＜NiTPP＜CuTPP。运用Horvath的疏溶剂理论解释了这种保留行为。文中采用电负性与离子半径之比（EN／ri）作为静电场强的量度,提出 EN／ri值作为四苯基卟啉金属螯合物保留值参数。实验发现,在不同的流动相配比条件下,lnk′与 EN／ri均呈良好的线性关系。     

Reactions of tea polyphenol four constituents with hydroxyl radical: A pulse radiolytic study

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Stochastic scheduling problems II-set strategies-

The paper introduces the finite class of set strategies for stochastic scheduling problems. It is shown that the knownstable classes of strategies such as ES and MES strategies are of this type, as arelist-scheduling strategies such as LEPT and SEPT and other, more complicatedpriority-type strategies. Roughly speaking, set strategies are characterized by the fact that the decision as to which jobs should be started at timet depends only on the knowledge of the two sets of jobs finished up to timet and being processed at timet. Contrary to list scheduling strategies, set strategies may involve deliberate idleness of machines, i.e. may not be greedy and can therefore not generally be induced by priority rules. It is demonstrated that set strategies have useful properties. They are e.g. ⁿ -almost everywhere continuous and therefore show satisfactorystability behaviour w.r.t. weak convergence of the joint distribution of job durations. Furthermore, the optimum w.r.t.all strategies is already attained on this class if job durations are independent and exponentially distributed and the performance measure fulfills a certainshift condition. This shift property is a quite natural concept and generalizes aspects of the notion ofadditivity in semi-Markov decision theory and stochastic dynamic optimization. Its complete analytical characterization is a major object of this paper. Typical additive cost criteria such as makespan and flowtime are of course covered, which yields simultaneously a first step towards generalization of optimality of LEPT and SEPT rules, as known for special cases. In fact, in view of the obtained optimality result, the question of when deliberate idleness of machines can be avoided, gains considerable interest, as it characterizes stochastic environments in whichpriority strategies are optimal. This provides a major link with current research on the analysis of networks of queues in the context of computer systems.The work of the first two authors was supported by the Minister für Wissenschaft und Forschung des Landes Nordrhein-Westfalen, while the work of the last author was supported by DAAD.     

空心环形件电渣熔铸内结晶器铜板变形有限元瞬态分析

借助有限元方法,建立含结晶器、自耗电极、渣池、金属熔池、铸锭、底垫、渣壳和气隙区的物理模型,模拟"空心环形件电渣熔铸"金属熔池形成、发展、结束过程中内结晶器铜板的径向变形.模拟与试验结果表明,当结晶器、自耗电极、渣料渣深、炉口电压相同时,一般金属熔池越浅,越容易获得良好组织;金属熔池越深且温度越高,内结晶器铜板炉后径向位移量越大;熔铸过程内结晶器铜板中部最易变形,该位置增加筋板可有效控制内结晶器铜板的炉后径向变形.     

神经网络自变量输入模式的视电阻率求解算法

根据瞬变电磁场理论公式中的响应和自变量之间的关系特点,提出用非线性方程模式的 BP 神经网络求解电阻率。通过构造单输入单输出网络结构,建立以不同时间点上的电流归一化的感应电压值为输入、视电阻率值为输出的神经网络,来拟合瞬变电磁场的二次涡流曲线。利用数值方法计算出的数据验证该训练网络的精确性,比较了不同算法对训练精度和收敛速度产生的影响。以重庆大学某处的防空洞探测实验为例验证了该算法的有效性,该算法避开具体的复杂电磁场计算或数值反问题计算,从而实现电阻率快速计算,为快速成像准备必要条件。     

Probabilistic and thermodynamic approach on phase behavior of nematic liquid crystals: A comparative study

The systems chosen for the present investigation, p-n-alkylbenzoic acid (nBAC; n = 6, 7) exhibits nematic-isotropic transition. A comparative study based on quantum probabilistic and statistical thermodynamics has been carried out with respect to translational and orientational motions. The evaluation of net atomic charges and dipole moment at each atomic centre has been carried out through the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrodinger perturbation theory along with multicentered-multipole expansion method has been employed to evaluate the long-range intermolecular interactions, while the ‘6-exp’ potential function has been assumed for short-range interactions. The total interaction energy values obtained through these computations have been used as input to calculate the probability of occurrence of a particular configuration using the Maxwell-Boltzmann formula. Further, thermodynamic parameters such as Helmholtz free energy, and entropy at room temperature (300 K), and nematic-isotropic transition temperatures have been computed. An attempt has been made to understand the structure-phase behaviour relationship at molecular level.     

基于CFD的混排一体化装置性能预测及试验验证

针对混排一体化装置的工作原理及内部流场特性,采用CFD方法仿真了特定转速下的内部瞬态流场、压力等特性,计算了不同转速下的轴功率、吸入/排出压力关系等性能曲线.设计并制造了试验验证装置.结果表明:仿真结果与试验基本一致,该仿真模型和性能预测方法对混排一体化装置的优化设计有一定的指导作用,能够为将来系列化设计及工程应用提供一定的研究基础.     

Hysteresis,nucleation and growth phenomena in spin-crossover solids

The observation and the study of first-order phase transitions in cooperative spin-crossover (SCO) solids exhibiting hysteresis behaviours are of particular interest and currently constitute a burgeoning area in the field of bistable molecular materials. The understanding and the control of the transition mechanisms (nucleation and growth processes) and their dynamics within the hysteresis region appear to be a general and appealing problem from a fundamental point of view and for technological applications as well. This review reports on the recent progresses and most important findings made on the spatiotemporal dynamics of the spin transition in SCO solids, particularly through the universal nucleation and growth process. Both thermally induced and light-induced spin transitions are discussed. We open up this review to the central question of the evolution of the transition mechanisms and dynamics in SCO nano-objects, which constitute promising systems to reach ultra-fast switching, and the experimental issues inherent to such studies at the micro- and nanometric scale.     

Polymorphism in a benzo[b][1,4]diazepine derivative: Crystal structure,phase behavior and selective influence of solvents

Ethyl 4-[(Z)-3-ethoxy-2,3-dioxopropylidene]-4,5-dihydro-1H-benzo[b][1,4]diazepine-2-carboxylate forms two polymorphic modifications α and β, which differ in molecular conformations, as well as in the dimension of H-bonded supramolecular motifs in crystals that are a 1D chain or a 0D dimer, respectively. The formation of polymorphs can be controlled by choice of the solvent used. Crystallization from a solution in a polar protic solvent, ethanol, results in the thermodynamically favorable α-form, while using a low-polarity solvent, chloroform, and melt crystallization lead to the metastable β-form.     

An improved local radial point interpolation method for transient heat conduction analysis

The smoothing thin plate spline （STPS） interpolation using the penalty function method according to the optimization theory is presented to deal with transient heat conduction problems. The smooth conditions of the shape functions and derivatives can be satisfied so that the distortions hardly occur. Local weak forms are developed using the weighted residual method locally from the partial differential equations of the transient heat conduction. Here the Heaviside step function is used as the test function in each sub-domain to avoid the need for a domain integral. Essential boundary conditions can be implemented like the finite element method （FEM） as the shape functions possess the Kronecker delta property. The traditional two-point difference method is selected for the time discretization scheme. Three selected numerical examples are presented in this paper to demonstrate the availability and accuracy of the present approach comparing with the traditional thin plate spline （TPS） radial basis functions.