Formation of Chlorotriophenoxy Radicals from Complete Series Reactions of Chlorotriophenols with H and OH Radicals

The chlorothiophenoxy radicals (CTPRs) are key intermediate species in the formation of polychlorinated dibenzothiophenes/thianthrenes (PCDT/TAs). In this work, the formation of CTPRs from the complete series reactions of 19 chlorothiophenol (CTP) congeners with H and OH radicals were investigated theoretically by using the density functional theory (DFT) method. The profiles of the potential energy surface were constructed at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. The rate constants were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) contribution at 600–1200 K. The present study indicates that the structural parameters, thermal data, and rate constants as well as the formation potential of CTPRs from CTPs are strongly dominated by the chlorine substitution at the ortho-position of CTPs. Comparison with the study of formation of chlorophenoxy radicals (CPRs) from chlorophenols (CPs) clearly shows that the thiophenoxyl-hydrogen abstraction from CTPs by H is more efficient than the phenoxyl-hydrogen abstraction from CPs by H, whereas the thiophenoxyl-hydrogen abstraction from CTPs by OH is less impactful than the phenoxyl-hydrogen abstraction from CPs by OH. Reactions of CTPs with H can occur more readily than that of CTPs with OH, which is opposite to the reactivity comparison of CPs with H and OH.     

Large increase of Curie temperature in (110)-oriented La0.7Sr0.3MnO3 films

From the perspectives of scientific researches and practical applications, it is desirable to explore high operating temperature ferromagnetic films. The effect of biaxial strain on magnetic properties of (110)-oriented La_0.7Sr_0.3MnO₃ films was studied. High quality La_0.7Sr_0.3MnO₃ films were grown on (110)-oriented perovskite single crystal substrates using pulsed laser deposition, varying substrate-induced misfit strains from ??2.27–0.75%. A remarkable enhancement of Curie temperature has been achieved for (110)-oriented La_0.7Sr_0.3MnO₃ films clamped with small misfit strains (i.e., grown on LAST (110)). The enhanced Curie temperature of (110)-oriented La_0.7Sr_0.3MnO₃ films could be attributed to the misfit strain between the films and the underlying substrates and may have technological implication for applications at high temperature environments.     

Preparation of ZrC/SiC porous self-supporting monoliths via sol-gel process using polyethylene glycol as phase separation inducer

We present a straightforward method via sol-gel process using polyethylene glycol (PEG) as phase separation inducer to prepare zirconium carbide/silicon carbide (ZrC/SiC) porous monoliths. Organic/inorganic hybrid gels are prepared using zirconium oxychloride, furfuryl alcohol, and tetraethyl orthosilicate as major starting materials. In the presence of PEG, crack-free hybrid monoliths are obtained by drying the wet gels under ambient pressure, whereas in the absence of PEG, the wet gels break into pieces as expected. PEG plays a key role in maintaining the macroscopic shape of the monoliths. After ceramization at 1300–1500?°C, ZrC/SiC porous monoliths are obtained. SEM and mercury intrusion porosimetry data show that PEG also has strong influence on the microstructures of the monoliths. The compressive strengths of the ceramic monoliths are in the range of 0.3 to 0.7?MPa. And their compressive behavior starts to differ due to the changes in their microstructures, especially the pore structure.     

Preparation of biaxially textured Ce1-x(Y0.2Zr0.8)xOδ buffer layers on RABiTS NiW tapes by chemical solution deposition

Highly (100)-oriented Ce_1-x(Y_0.2Zr_0.8)_xO_δ (CYZO) films were prepared on biaxially textured NiW substrates by a chemical solution deposition approach using metal inorganic salts as starting materials. It has been found that both the preferential orientation and surface roughness of CYZO films decrease gradually with increasing of the doping percentage of Y³⁺ and Zr⁴⁺ ions. The epitaxial growth relationship of (220)_CYZO//(200)_NiW and [00?l]_CYZO//[001]_NiW was demonstrated by XRD texture measurement as well as atomic resolution STEM observation. XRD, Raman and XPS spectra results indicate that Y³⁺ and Zr⁴⁺ ions were indeed introduced into CeO₂ lattice to substitute Ce⁴⁺ ions and form cubic fluorite CYZO solid solution. Moreover, CeO₂ buffer layer can be endowed a strong enough capability to prevent element diffusion through co-doping of yttrium and zirconium, provided that an optimal doping ratio of them is adopted. This will provide a new approach to fabricating strong-barrier single buffer layer for coated conductor.     

Do funded papers attract more usage?

Research funding has been seen as one of the most important resource in the reward system of science. And usage of publications denotes an interesting perspective of user behavior in scientific communication. This study aims to address the relationship between funding and Usage Count, which is a new metrics item established on the platform of Web of Science. Full records of 300,010 articles published in 2013 were downloaded in October 2015, and divided into six disciplines, including information science library science, education educational research, economics, computer science, materials science, and chemistry. Seven indicators were proposed to measure the impact, including Funding rate, Citation per paper, Usage rate, Usage per paper, Citation difference, Usage difference, and Conversion rate. It concluded funding has impact on usage and citation, and funded papers attract more usage, but varying in different disciplines. Usage Count can be used in the extension of citation metrics but with limits. This study originally engages with usage metrics and detected that there is positive correlation between usage and funding.     

我公司延长耐火砖寿命的工艺管理措施

正0引言我公司有两条2 500 t/d的熟料生产线,于2000年先后投产,现正常生产,随着近年来对耐火材料使用的技术攻关和精心管控,烧成带窑砖使用寿命超过40个月。下面就我公司的延长耐火砖寿命的工艺管理措施进行介绍,供借鉴研讨。     

Bearing Failure Optimization of Composite Double-Lap Bolted Joints Based on a Three-Step Strategy Marked By Feasible Region Reduction and Model Decoupling

To minimize the mass and increase the bearing failure load of composite doublelap bolted joints, a three-step optimization strategy including feasible region reduction, optimization model decoupling and optimization was presented. In feasible region reduction, the dimensions of the feasible design region were reduced by selecting dominant design variables from numerous multilevel parameters by sensitivity analyses, and the feasible regions of variables were reduced by influence mechanism analyses. In model decoupling, the optimization model with a large number of variables was divided into various sub-models with fewer variables by variance analysis. In the third step, the optimization sub-models were solved one by one using a genetic algorithm, and the modified characteristic curve method was adopted as the failure prediction method. Based on the proposed optimization method, optimization of a double-lap single-bolt joint was performed using the ANSYS^® code. The results show that the bearing failure load increased by 13.5% and that the mass decreased by 8.7% compared with those of the initial design of the joint, which validated the effectiveness of the three-step optimization strategy.     

Nb和时效时间对热轧中锰TRIP钢中P偏聚的影响

热轧态中锰TRIP钢首先经650 ℃退火2 h,随后在550 ℃进行等温时效热处理,采用场发射扫描电镜(FE-SEM)研究该钢中P的偏聚和时效析出行为的变化情况。结果表明,中锰TRIP钢中P在晶界的偏聚是一种非平衡偏聚现象,临界时间约为50 h,与理论计算结果48 h较为吻合。在局部偏聚区域内,C与P存在共偏聚的关系,即P偏聚量高的地方,C含量也高。而合金元素Nb具有抑制P偏聚的效果,在20~70 h时效时间内,可以相对降低6.57%~19.5%的最大P偏聚量。根据电子背散射衍射(EBSD)菊池线分析,P偏聚量低于2.28at%时,P为固溶状态,高于2.28at.%时,P为析出状态。