Hydrogenolysis of alkanes and olefin polymerization on the silica-supported zirconium hydrides: A comparative DFT study

The model reactions of ethylene polymerization and hydrogenolysis of linear alkanes (propane, n-butane, and n-pentane) on the silica-supported zirconium hydrides (Si–O)₃Zr^IVH, (Si–O)₂Zr^IVH₂, and (Si–O)₂Zr^IIIH were studied using the DFT approach. Catalytic processes under study were shown to occur involving different surface hydrides. The ethylene polymerization was found to proceed at comparable rates on the zirconium monohydrides, (Si–O)₃ZrH, and dihydrides, (Si–O)₂ZrH₂. Cleavage of linear alkanes on the monohydrides (Si–O)₃ZrH is thermodynamically unfavorable; however, the dihydrides (Si–O)₂ZrH₂ can act as catalysts of the process under mild conditions. Hydrides of the trivalent zirconium, (Si–O)₂Zr^IIIH, can also contribute to the hydrogenolysis reaction. A feature of all the systems studied is low regioselectivity of the corresponding processes.     

The kinetics of B‐a and P‐a type copolybenzoxazine via the ring opening process

The structure of benzoxazines is similar to that of phenolic resin through thermal self‐curing of the heterocyclic ring opening reaction that neither requires catalyst nor releases any condensation byproduct. These polybenzoxazine resins have several outstanding properties such as high thermal stability and high glass transition temperature. To better understand the curing kinetics of this copolybenzoxazine thermosetting resin, dynamic and isothermal differential scanning calorimetry measurements were performed. Three models, the Kissinger method, the Flynn–Wall–Osawa method, and the Kamal method, were used to describe the curing process. Dynamic kinetic activation energies based on Kissinger and Flynn–Wall–Osawa methods are 72.11 and 84.06 KJ/mol, respectively. The Kamal method based on an autocatalytic model results in a total order of reaction between 2.66 and 3.03, depending on curing temperature. Its activation energy and Arrhenius preexponential are 50.3 KJ/mol and 7959, respectively. © 2004 Wiley Periodicals, Inc. J Appl Polym Sci 95: 730–737, 2005     

粉煤灰吸附特性研究

在粉煤灰理化特性分析的基础上,对粉煤灰进行了物理激发和化学激发.研究结果表明：物理激发和化学激发均能提高粉煤灰的吸附活性.化学激发方法在反应温度为90℃、反应时间为12h、灰钙比为5、水固比为15时,粉煤灰的吸附活性提高最大.     

碳酸钙粉体无钯活化化学镀银研究

采用无钯活化粉体化学镀技术制备了银包碳酸钙导电粉体.探讨了表面处理和PH值对沉积效果的影响,以及复合粒子的结合强度.通过扫描电镜(SEM),X射线能量色散谱仪(EDS)和X射线衍射(XRD)对复合粉体进行表面形貌分析和成分测试.结果表明:碳酸钙粉体经WD-50表面处理后,生成的银粒子粒径较小,对碳酸钙粒子的包覆均匀致密.随着镀液pH值的升高,银的析出量增大,粉体表观颜色变浅.调节镀液pH至13.0,得到了镀层结合强度高的银包碳酸钙复合粉体.     

Modeling of metadynamic recrystallization kinetics after hot deformation of low-alloy steel Q345B

Based on the steady-state strain measured by single-pass hot compression tests, the method by a double-pass hot compression testing was developed to measure the metadynamic-recrystallization kinetics. The metadynamic recrystallization behavior of low-alloy steel Q345B during hot compression deformation was investigated in the temperature range of 1 000–1 100 °C, the strain rate range of 0.01–0.10 s⁻¹ and the interpass time range of 0.5–50 s on a Gleeble-3500 thermo-simulation machine. The results show that metadynamic recrystallization during the interpass time can be observed. As the deformation temperature and strain rate increase, softening caused by metadynamic recrystallization is obvious. According to the data of thermo-simulation, the metadynamic recrystallization activation energy is obtained to be Q _md=100.674 kJ/mol and metadynamic recrystallization kinetics model is set up. Finally, the error analysis of metadynamic recrystallization kinetics model proves that the model has high accuracy (correlation coefficient R=0.988 6).     

A new model for evaluating the electrical conductivity of nonferrous slag

Electrical conductivity of molten slag is an important physicochemical property for designing the refining process in electric smelting furnaces.Though conductivities of many slag systems have been measured,the quantitative relationships of conductivity with slag composition and temperature are still very limited.In this article,the Arrhenius law was used to describe the experimental data of conductivities for CaO-MgO-Al2O3-SiO2,CaO-Al2O3-SiO2,CaO-MnO-Al2O3-SiO2,as well as CaO-MgO-MnO-Al2O3-SiO2 systems,and...     

Preparation and electrochemical characterization of activated carbons by chemical-physical activation

A process was proposed based on the combination of chemical and physical activation for the production of activated carbons used as the electrode material for electric double layer capacitor (EDLC). By material characterization and electrochemical methods, the influences of the activitation process on the specific surface area, pore structure and electrochemical properties of the activated carbons were investigated. The results show that specific surface area, the mesopore volume, and the specific capacitance increase with the increase of the mass ratio of KOH to char (m(KOH)/m(char)) and the activation time, respectively. When m(KOH)/m(char) is 4.0, the specific surface area and the mesopore volume reach the maximum values, i.e. 1 960 m²/g and 0.308 4 cm³/g, and the specific capacitance is 120.7 F/g synchronously. Compared with the chemical activation, the activated carbons prepared by chemical-physical activation show a larger mesopore volume, a higher ratio of mesopore and a larger specific capacitance. Foundation item: Project(2007BAE12B01) supported by the National Key Technology Research and Development Program of China     

Hydrogen sorption properties of nanocrystalline Mg2FeH6-based complex and catalytic effect of TiO2

The diversities of hydrogen sorption properties of Mg₂FeH₆-based complexes with and without TiO₂ were investigated. Mg₂FeH₆-based complexes with and without TiO₂ were synthesized respectively by reactive mechanical alloying, and hydrogen sorption properties of the complexes were examined by Sieverts-type apparatus. The results show that the sample without TiO₂ releases 4.43 % (mass fraction) hydrogen in 1.5 ks at 653 K under 0.1 MPa H₂ pressure and absorbs 90% of the total 4.43 % (mass fraction) hydrogen absorbed in 85 s at 623 K under 4.0 MPa H₂ pressure. But for the sample with TiO₂ addition under the same condition, it only needs 400 s to release all of the stored hydrogen and 60 s to absorb 90% of the total hydrogen absorbed. The activation energies for desorption process of the samples with and without TiO₂ are determined to be 71.2 and 80.3 kJ/(mol·K), respectively. The improvement in hydrogen sorption rate and and reduction in activation energy can be attributed to the addition of TiO₂.     

一种新的混沌神经网络及其应用

提出一种新的混沌神经元模型,该神经元的激励函数由复合正弦函数和Sigmoid函数构成,通过分叉图及Lyapunov指数的计算,分析了其动力学特征.基于该模型构造了一种新的暂态混沌特征神经网络,并将其应用于组合优化问题.仿真实验结果表明了该算法的有效性与可行性.     

激活能测试装置设计及微晶硅薄膜激活能测试

为了分析微晶硅薄膜的本征特性,设计了激活能测试装置。测试装置包括测试平台、真空系统和加热控制系统。同时给出激活能计算方法,并对不同电压、不同取点个数对激活能测试的影响进行分析。分析结果表明,不同测试电压对激活能测试结果影响很小,不同取点个数计算的激活能差别也很小。