Excellent destabilization effect and ideal desorption temperature in the hydride Mg2FeH6 substituted with yttrium; a first principles study

We investigated some properties of the hydride Mg₂FeH₆ substituted with yttrium by a first principles calculation. Some experimental results showed that 4d transition metal, yttrium serves as a good catalyst for magnesium based hydrogen storage alloys, but there are a few theoretical studies about magnesium based hydrides substituted with it. Mg₂FeH₆ is regarded as a cheaper material than pure MgH₂, while it is crystalized into Fm3m structure (space group 225). Although it has high hydrogen storage capacity, many investigations have not been devoted to it due to its extremely high thermodynamic stability. The yttrium substituted Mg₂FeH₆ exhibits very low energy of formation, and its desorption temperature, 75 °C is very suitable for practical hydrogen storage applications. Our results showed that Mg₂FeH₆ is destabilized effectively by yttrium substitution and introducing vacancy defects has additive effect to the improvement of dehydrogenation performance.     

Modeling the effect of deep traps on the capacitance–voltage characteristics of p-type Si-doped GaAs Schottky diodes grown on high index GaAs substrates

Numerical simulation, using SILVACO-TCAD, is carried out to explain experimentally observed effects of different types of deep levels on the capacitance–voltage characteristics of p-type Si-doped GaAs Schottky diodes grown on high index GaAs substrates. Two diodes were grown on (311)A and (211)A oriented GaAs substrates using Molecular Beam Epitaxy (MBE). Although, deep levels were observed in both structures, the measured capacitance–voltage characteristics show a negative differential capacitance (NDC) for the (311)A diodes, while the (211)A devices display a usual behaviour. The NDC is related to the nature and spatial distribution of the deep levels, which are characterized by the Deep Level Transient Spectroscopy (DLTS) technique. In the (311)A structure only majority deep levels (hole traps) were observed while both majority and minority deep levels were present in the (211)A diodes. The simulation, which calculates the capacitance–voltage characteristics in the absence and presence of different types of deep levels, agrees well with the experimentally observed behaviour.     

Computational studies on the radiative and nonradiative processes of luminescent N-heteroleptic platinum(II) complexes

Three N-heteroleptic Pt(II) complexes, [Pt(C^C)(O^O)] [O^O = acetylacetonate, C^C = 1-phenyl-1,2,4-triazol-5-ylidene (1), C^C = 4-phenyl-1,2,4-triazol-5-ylidene (2), C^C = 2-phenylpyrazine (3)] have been investigated with density functional theory (DFT) and time-dependent density functional theory (TDDFT). The radiative decay rate constants of complexes 1–3 have been discussed with the oscillator strength (f_n), the strength of spin–orbit coupling (SOC) interaction between the lowest energy triplet excited state (T₁) and singlet excited states (S_n), and the energy gaps between E(T₁) and E(S_n). To illustrate the nonradiative decay processes, the transition states between triplet metal-centered (³MC) and T₁ states have been optimized and were verified with the calculations of vibrational frequencies and intrinsic reaction coordinate (IRC). In addition, the minimum energy crossing points (MECPs) between ³MC and ground states (S₀) were optimized. At last, the potential energy curves relevant to the nonradiative decay pathways are simulated. The results show that complex 3 has the biggest photoluminescence quantum yield because the complex 3 has the biggest radiative decay rate constant and the smallest nonradiative decay rate constant in complexes 1–3.     

气液螺旋环状流压降特性研究

考虑旋流衰减的影响，对气液螺旋环状流的压降特性进行研究并推导出了螺旋环状流压降预测模型。定义压降旋-直比系数为气液两相螺旋环状流和气液两相直流的压降之比，以此来表征旋流衰减对压降的影响。基于量纲分析的方法对压降旋-直比系数进行分析，推导出其表达式，压降旋-直比系数依赖于Lockhart-Martinelli 参数和气相Froude数变化。最终，得出了气液两相螺旋环状流的压降预测模型。在50 mm内径的水平管内对螺旋环状流的压降特性进行了实验研究，其中气相表观流速变化范围为10~16 m/s，体积含液率（LVF）变化范围为0.6%~4.8%。通过与实验数据进行对比，压降预测模型的相对误差在±15%以内，为工程应用提供了参考。     

基于衰变链计算的裂变产物缓发γ能谱分析

在军控核查技术中，缓发γ能谱是核材料的“指纹”。为计算和分析铀裂变产物的缓发γ能谱，本文将各种类型的衰变链简化为基态线性链和激发态线性链，推导了零时前后各级核素数目的变化公式，建构了计算缓发γ射线能谱的C语言程序代码，并通过实验对理论推导进行了验证。通过分析几种核素的缓发γ射线计数发现，计算结果与实验数据吻合较好。     

High areal capacitance of FeOOH-carbon nanotube negative electrodes for asymmetric supercapacitors

The relatively low capacitance of negative electrodes, as compared to the capacitance of advanced positive electrodes, poses a serious problem, since this limits the development of asymmetric supercapacitor (SC) devices with a large voltage window and enhanced power-energy characteristics. We fabricate negative SC electrodes with a high capacitance that match the capacitance of advanced positive electrodes at similar active mass loadings, as high as 37?mg?cm^?2. Cyclic voltammetry, impedance spectroscopy, galvanostatic charge-discharge data and the power-energy characteristics of the asymmetric SC device exhibit good electrochemical performance for a voltage window of 1.6?V. Our approach involves the development and application of particle extraction through liquid-liquid interface (PELLI) methods, new extraction mechanisms and efficient extractors to synthesize α-FeOOH and β-FeOOH electrode materials. The use of PELLI allows agglomerate-free processing of powders, which facilitates their efficient mixing with multiwalled carbon nanotubes (MWCNT) and allows improved electrolyte access to the particle surface. Experiments to determine the properties of FeOOH-MWCNT composites provided insight into the influence of the electrode material and the structure of extractor molecules on the composite properties. The highest capacitance of 5.86?F?cm^?2 for negative electrodes and low impedance were achieved using α-FeOOH-MWCNT composites and a 16-phosphonohexadecanoic acid (PHDA) extractor. This extractor allows adsorption on particles, not only at the liquid-liquid interface, but also in the bulk aqueous phase and can potentially be used as a capping agent for particle synthesis and as an extractor in the PELLI method.     

基于旋翼负压混合吸附的爬壁清洗机器人系统动力学性能研究

针对爬壁清洗机器人越障时,负压装置的吸附力下降导致吸附不稳定的问题,设计了一种旋翼负压混合吸附工作的多边形履带清洗机器人,并对爬行稳定性及越障性能进行了动力学分析。首先根据机器人爬壁的运动原理,建立机器人沿玻璃幕墙上的动力学模型,计算出电机理论驱动力矩;其次分析机器人在跨越障碍过程中的运动模型,结合与壁面接触的实际受力状态,对越障过程中关键阶段的本体倾翻、滑移两种失效形式进行运动学和动力学分析;然后根据玻璃幕墙实际的障碍高度,确定多边形履带的参数和理论驱动力矩的大小,并研制了实验样机进行爬行和越障试验,结果表明所设计的机器人具有良好的越障性能。     

重力坝模型的尺寸效应

利用两个不同比尺预制缝重力坝模型的试验成果，以有限元富集技术进行非线性断裂分析，建立了极限承载力和长度比尺的确定性尺寸效应公式。混凝土重力坝的断裂尺寸效应满足指数衰减关系，用三次指数衰减公式可以准确地预测原型的极限承载力。断裂过程区的相对长度是引起模型试验尺寸效应的主要原因。数值计算结果表明，断裂过程区相对长度不仅是与材料有关的参数，能否充分发展还取决于结构尺寸和几何形状；断裂过程区相对长度的尺寸效应不同于统计尺寸效应和断裂参数尺寸效应，具有尺寸范围效应。断裂过程区相对长度在小试件、大试件和相对无穷大试件的发展程度不同。     

Immobilization and activation of vanadium(III) and titanium(III) single‐site catalysts for ethylene polymerization using MgCl2‐based supports

Significant increases in the activity of vanadium(III) amidinate catalysts for ethylene polymerization have been obtained by immobilization on a MgCl₂‐based support prepared by reaction of AlEt₃ with a MgCl₂/ethanol adduct. Catalyst immobilization and activation on this type of support prevents the rapid decay in activity observed under homogeneous polymerization conditions with unsupported catalysts. Stable polymerization activity is also observed with analogous titanium(III) complexes. Polyethylene with narrow molecular weight distribution and spherical particle morphology is obtained without reactor fouling. Copyright © 2005 Society of Chemical Industry     

阴离子表面活性剂测定方法的探讨

本文对“阴离子表面活性剂的测定方法”进行探讨,优化了显色剂、萃取剂的用量及萃取频率等分析条件,有效地降低了方法的检出浓度,提高了分析精度及准确度,节约大量试剂。本法最低检出浓度的0.019mL/L。