Thermal analysis study of Bi<Subscript>2</Subscript>Sr<Subscript>2</Subscript>Ca<Subscript>2</Subscript>Cu<Subscript>3-x</Subscript>Er<Subscript>x</Subscript>O<Subscript>10+δ</Subscript> glass-ceramic system

Summary We have fabricated glasses in the Bi-2223 HT_c superconductor system with Bi₂Sr₂Ca₂Cu_3-xEr_xO_{10+ δ} nominal composition, where x=0.5 and 1.0, by the glass-ceramic technique. Using an analysis developed for non-isothermal crystallization studies, information on some aspects of crystallization temperature and thermal properties has been obtained. The crystallization studies were made using DTA with several uniform rates. The calculations of crystallization activation energies, E_a, and the Avrami parameters, n, were made based on the non-isothermal kinetic theory of Kissinger and the Ozawa’s equations. The DTA data of the samples showed that the first crystallization temperature, T_x1, increases and the second crystallization temperature, T_x2, decreases by increasing the Er concentration. This suggests that the Er substitution had significant effect on the glassification of the BSCCO material due to change on the surface nucleation and increased ionic activities at high temperature region. The activation energy for crystallization, E_a, of the samples was also showed an increase at high Er concentration case. However, the Avrami parameter, n, decreased from 2.5 to 1.7 for x=0.5 and 1.0 samples, respectively. This suggests that the growth mechanism is diffusion-controlled and three-dimensional parabolic growth takes place near the first crystallization temperature. The oxidization rates and the activation barrier for oxygen out-diffusion process, E, was calculated using the TG data. It was found that the total mass gain in the x=0.5 sample is comparably smaller than that of the x=1.0 sample. This shows that the oxygen absorption of the x=1.0 sample is faster than the x=0.5 sample, leading to increase in the oxidization rate in the x=1.0 material.     

Investigations of thermal polymerization in the stable free‐radical polymerization of 2‐vinylnaphthalene

The feasibility of utilizing stable free‐radical polymerization (SFRP) in the synthesis of well‐defined poly(2‐vinylnaphthalene) homopolymers has been investigated. Efforts to control molecular weight by manipulating initiator concentration while maintaining a 2,2,6,6‐tetramethylpiperidinyl‐1‐oxy (TEMPO):benzoyl peroxide (BPO) molar ratio of 1.2:1 proved unsuccessful. In addition, systematic variations of the TEMPO: BPO molar ratio did not result in narrow molecular weight distributions. In situ Fourier transform infrared spectroscopy (FTIR) indicated that the rate of monomer disappearance under SFRP and thermal conditions were identical. This observation indicated a lack of control in the presence of the stable free radical, TEMPO. The similarities in chemical structure between styrene and 2‐vinylnaphthalene suggested thermally initiated polymerization occurred via the Mayo mechanism. A kinetic analysis of the thermal polymerization of styrene and 2‐vinylnaphthalene suggested that the additional fused ring in 2‐vinylnaphthalene increased the propensity for thermal polymerization. The observed rate constant for thermal polymerization of 2‐vinylnaphthalene was determined using in situ FTIR spectroscopy and was one order of magnitude greater than styrene, assuming pseudo‐first‐order kinetics. Also, an Arrhenius analysis indicated that the activation energy for the thermal polymerization of 2‐vinylnaphthalene was 30 kJ/mol less than styrene. © 2002 John Wiley & Sons, Inc. J Polym Sci Part A: Polym Chem 40: 583–590, 2002; DOI 10.1002/pola.10131     

“受阻路易斯酸碱对”催化的2,3-二取代2H-1,4-苯并噁嗪氢化反应机理研究

在受阻路易斯酸碱对（FLPs）催化的2，3-二取代2H-1，4-苯并噁嗪氢化反应中，3号位取代基不同会导致反应效率极大改变，因此我们选取反应活性具有较大差别的三种底物作为模型化合物对其反应机理进行了研究，建立了氢化反应势能面.发现当B（C₆F₅）₃与2，3-二苯基2H-1，4-苯并噁嗪或2-甲基-3-苯基2H-1，4-苯并噁嗪混合后，会形成FLPs与路易斯酸碱加合物的混合物.而将B（C₆F₅）₃与2，3-二甲基2H-1，4-苯并噁嗪混合后主要形成没有催化活性的路易斯酸碱加合物，因其能量低于FLPs，在催化体系中不容易转化为FLPs，这导致三种模型化合物在FLPs催化的氢化反应中效率不同.进一步的取代基电子效应及位阻效应计算表明：B（C₆F₅）₃与2-甲基-3-取代2H-1，4-苯并噁嗪混合后形成的路易斯酸碱加合物和FLPs化合物之间稳定性差别源于3位取代基空间位阻不同.     

束变换环孔激光谐振腔的环束场传输差分计算

 通过使用新的坐标变量和光场的表达形式，推导了新坐标系下环束场传输的偏微分方程，给出了相应差分方程的截断误差和稳定性条件，使得环束场传输计算速度大幅提高；使用二阶精度的Crank-Nicolso差分方法对束变换环孔激光谐振腔的环束场传输进行了计算，并与W.D.Murphy和M.L.Bernabe所给M-B积分近似方法的计算结果进行了比较，证实了该方法无论计算速度和精度都优于M-B积分近似方法。     

Fluorescence resonance energy transfer between cerium ion(III) and levofloxacin in micellar solution and its analytical application to the determination of levofloxacin

Fluorescence resonance energy transfer between cerium ion(III) and levofloxacin is studied in a micellar solution of cetyltrimethyl ammonium bromide. A non-fluorescent 1:2 complex was formed between excited cerium ion(III) and ground state levofloxacin. The fluorescence of cerium ion(III) is quenched by levofloxacin with the quenching in accordance with the Stern–Volmer relation. The analytical relationship was established between the ratio of the fluorescence of levofloxacin present and absent cerium ion (III) and the concentration of levofloxacin, which helped to estimate the content of levofloxacin directly.     

Decentralized operation strategies for an integrated building energy system using a memetic algorithm

The emerging technology in net-zero building and smart grids drives research moving from centralized operation decisions on a single building to decentralized decisions on a group of buildings, termed a building cluster which shares energy resources locally and globally. However, current research has focused on developing an accurate simulation of single building energy usage which limits its application to building clusters as scenarios such as energy sharing and competition cannot be modeled and studied. We hypothesize that the study of energy usage for a group of buildings instead of one single building will result in a cost effective building system which in turn will be resilient to power disruption. To this end, this paper develops a decision model based on a building cluster simulator with each building modeled by energy consumption, storage and generation sub modules. Assuming each building is interested in minimizing its energy cost, a bi-level operation decision framework based on a memetic algorithm is proposed to study the tradeoff in energy usage among the group of buildings. Two additional metrics, measuring the comfort level and the degree of dependencies on the power grid are introduced for the analysis. The experimental result demonstrates that the proposed framework is capable of deriving the Pareto solutions for the building cluster in a decentralized manner. The Pareto solutions not only enable multiple dimensional tradeoff analysis, but also provide valuable insight for determining pricing mechanisms and power grid capacity.     

How does the ambiguity of the electronic stress tensor influence its ability to serve as bonding indicator

The electronic stress tensor is not uniquely defined. Possible bonding indicators originating from the quantum stress tensor may inherit this ambiguity. Based on a general formula of the stress tensor this ambiguity can be described by an external parameter λ for indicators derived from the scaled trace of the stress tensor (whereby the scaling function is proportional to the Thomas–Fermi kinetic energy density). The influence of λ is analyzed and the consequences for the representation of chemical bonding are discussed in detail. It is found that the scaled trace of the stress tensor may serve as suitable bonding indicator over a wide range of λ values, excluding the value range between ?0.15 and ?0.48. Focusing on the eigenvalues of the stress tensor, it is found that the sign of the eigenvalues heavily depends on the chosen representation of the stress tensor. Therefore, chemical bonding analyses which are based on the interpretation of the eigenvalue sign (e.g., the spindle structure) are strongly dependent on the chosen form of the stress tensor. © 2014 Wiley Periodicals, Inc.     

Kinetic energy decomposition scheme based on information theory

We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback–Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios.     

Mixed mode fracture of a piezoelectric–piezomagnetic bi-layer structure with two un-coaxial cracks parallel to the interface and each in a layer

The purpose of the present work is to study the mixed mode fracture of a piezoelectric–piezomagnetic composite with two un-coaxial cracks parallel to the interface and each in a layer. Methods of generalized dislocation simulation, Green’s function, Cauchy singular integral equation and Lobatto–Chebyshev collocation are combined together to get the numerical results of mechanical strain energy release rate (MSERR). Three kinds of effects are revealed by parametric studies, i.e., the free-surface effect, the shielding effect and the interference effect, and they are used to interpret the characteristics of COD and MSERR curves. In addition, the effects of shear loading, magnetic loading and electric loading on MSERR are also disclosed, respectively, by varying the corresponding loading factor.