中国腐蚀与防护学报
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Europhysics Letters
Noncollinear magnetic investigations of the ground state in PrFeAsO have been performed by the density-functional theory. We calculated the total energy and made structure optimization, and the electronic density of states of PrFeAsO was analyzed. There are three different magnetic structures in PrFeAsO defined by experiments. Based on these magnetic structures, we studied four collinear and four noncollinear cases. The ground state is found to take the ordering proposed by Zhao, in which the FeAs plane is of stripe antiferromagnetism and Pr spins are perpendicular to Fe spins. The electronic density of states indicates that for PrFeAsO the increase of the electron Coulomb interaction leads to a decrease in conductivity. Copyright (C) EPLA, 2011
关键词:
high-temperature superconductivity;phase-diagram;oxypnictides;instability
Fresenius Environmental Bulletin
The relationship between existence of microbes and early corrosion behavior of mild steel in fresh waters was studied using immersion tests, electrochemical measurements and surface analysis techniques. In the field immersion test at Dan Jiangkou reservoir in China, mild steel had less corrosion weight loss in the upper layer of water, where more microbes existed. The accumulation of microbes on the surface of coupons was thought to slow down the corrosion rate by restricting the oxygen diffusion and other factors. This hypothesis was confirmed by the electrochemical measurements and immersion test in natural freshwater. The results of the Scanning Electron Microscopy (SEM) and Fourier Transform Infra-red (FT-IR) spectra further confirmed that the existence of microbes could affect the formation of the corrosion products. Furthermore, the surface film formed in microbes-contained freshwater was thicker and with more complex corrosion products.
关键词:
Corrosion;freshwater;eutrophication;microbes;mild steel;microbiologically influenced corrosion;biocorrosion
刘建国
,
安振涛
,
张倩
,
杜仕国
,
姚凯
,
王金
材料导报
doi:10.11896/j.issn.1005-023X.2017.04.030
为评估氧化剂硝酸羟胺的热稳定性,使用标准液体铝皿于3 K/min、4 K/min、5 K/min加热速率下进行热分析.借助非等温DSC曲线的参数值,应用Kissinger法和Ozawa法求得热分解反应的表观活化能和指前因子,根据Zhang-Hu-Xie-Li公式、Hu-Yang-Liang-Xie公式、Hu-Zhao-Gao公式以及Zhao-Hu-Gao公式,计算硝酸羟胺的自加速分解温度和热爆炸临界温度,并对热分解机理函数进行了研究.设计了7条热分解反应路径,采用密度泛函理论B3LYP/6-311++G(d,p)方法对硝酸羟胺的热分解进行了动力学和热力学计算.计算结果表明,硝酸羟胺热分解的自加速分解温度TsADT=370.05 K,热爆炸临界温度Te0=388.68K,Tbp0=397.54 K,热分解最可几机理函数的微分形式为f(a) =17×(1-α)18/17.硝酸羟胺热分解各路径中,动力学优先支持路径Path 6、Path 5、Path 4和Path 1生成NO和NO2,其次是Path 2、Path 7和Path 3生成N2和N2O.温度在373 K以下时,Path 1'反应无法自发进行,硝酸羟胺无法进行自发的热分解.从热力学的角度来看,硝酸羟胺在370.05K以下储存是安全的.
关键词:
硝酸羟胺
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热分析
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热稳定性
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热分解机理
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密度泛函理论
衷诚武
,
叶奇
,
简炜炜
钛工业进展
doi:10.3969/j.issn.1009-9964.2007.02.006
通过有机镀膜技术,对镁合金表面进行改性.对有机镀膜处理后的镁合金表面的接触角,表面自由能进行了测定.研究了不同有机镀液,在恒电流作用下,有机镀膜时间对镁合金表面性能的影响.结果表明,经过TTN溶液有机镀膜后,镁合金板表现出亲水性,其表面能比未处理镁合金板的表面自由能要高;而经过DHN和DAN溶液有机镀膜后,镁合金板表现出良好的疏水性,其表面能比未处理镁合金板的表面自由能要低,在二者中DHN处理后的疏水效果最好.实现了对镁合金表面疏水、亲水表面改性,能够很好的扩大镁合金在工业中的应用领域.
关键词:
镁合金
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有机镀膜
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亲水薄膜
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疏水薄膜
张金艳
,
肖小明
,
蒋艳
,
谭年元
应用化学
doi:10.3724/SP.J.1095.2010.90729
在微波辐射和无催化剂条件下,由吡啶2,6-二甲酸与乙二胺反应合成了2,6-二(2′-咪唑啉-2′-基)吡啶(L),采用常规加热法合成其配合物[CrL2][NO3]3. 用核磁共振、红外光谱、元素分析、热重分析和摩尔电导率测试技术对其进行表征分析. 通过紫外吸收光谱和黏度测试,分别考察了配体及配合物与DNA的键合常数及其作用方式. 结果表明,配体L以氢键和沟面作用方式与DAN键合,而配合物以氢键和静电作用模式与DNA键合. 密度泛函理论(DFT)计算结果较好的解释了L及[CrL2]3+与DNA的相互作用模式.
关键词:
二(咪唑啉基)吡啶
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铬配合物
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DNA
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微波辐射
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DFT
王芳
,
王茜
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罗和义
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王景刚
,
许娟
材料科学与工程学报
通过电化学的方法,利用一种自设计合成的6-N,N-烯丙基氨基-1,3,5-三嗪-2,4-硫醇(简称DAN)在金属铝表面制备高分子纳米薄膜.通过反射吸收红外光谱(RA-IR)对此三嗪硫醇的高分子纳米薄膜(PDA)的化学结构进行了确定.同时对于铝表面形成的PDA薄膜进行了接触角、膜厚和膜重测定.测定结果显示:只有在亚硝酸钠作为支持电解质的条件下,在铝的表面形成了三嗪硫醇高分子纳米薄膜;并且形成的三嗪硫醇高分子纳米薄膜的膜厚及重量与电解时间和电位成正比.通过原子力显微镜对不同电解电位条件下形成的薄膜表面形态和表面粗糙程度进行了评价,表明通过恒电位法使用较高的电解电位在铝表面获得了均匀致密的PDA薄膜,为在铝表面制备有机介电薄膜提供了研究基础.
关键词:
金属铝
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6-N,N-二烯丙基氨基-1,3,5-三嗪-2,4-硫醇(DAN)
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高分子
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纳米薄膜
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电化学
