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51.
Fei Xu Xiangli Shi Qingzhu Zhang Wenxing Wang 《International journal of molecular sciences》2015,16(8):18714-18731
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. 相似文献
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Shanquan Chen Sicong Wei Fei Jin Shanming Ke Xierong Zeng Lang Chen Chuanwei Huang 《Ceramics International》2018,44(12):13695-13698
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 La0.7Sr0.3MnO3 films was studied. High quality La0.7Sr0.3MnO3 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 La0.7Sr0.3MnO3 films clamped with small misfit strains (i.e., grown on LAST (110)). The enhanced Curie temperature of (110)-oriented La0.7Sr0.3MnO3 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. 相似文献
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Fei Li Xin-Gang Wang Xiao Huang Ji-Xuan Liu Weichao Bao Guo-Jun Zhang Hongzhi Wang 《Journal of the European Ceramic Society》2018,38(14):4806-4813
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. 相似文献
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为研究古建筑木结构透榫节点的M-θ力学模型,在分析透榫节点构造特征与受力机理的基础上,建立其数值模型,用透榫节点的试验数据验证了该数值模型的正确性,并分析了节点缝隙、木材横纹弹性模量和大榫头长度对透榫节点受弯承载力的影响。根据受力分析结果,建立以弹性点、屈服点与极限点为特征点的三折线多参数M-θ力学模型,其结果与多数的试验结果基本吻合,并将该力学模型应用于木构架的受力分析。研究结果表明:透榫节点的滞回耗能能力强,节点的变形主要集中在榫头处。当榫头与卯口之间的缝隙增大时,节点的受弯承载力降低。随木材横纹弹性模量的提高和大榫头长度的增加,节点的受弯承载力有一定提高。文章建立的M-θ力学模型能较好反映透榫节点的受力过程,适用于木构架的受力分析,其荷载 位移骨架曲线与试验结果基本吻合。研究成果可为古建筑木结构的维修与保护提供参考。 相似文献
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