A Methionine Chemical Shift Based Order Parameter Characterizing Global Protein Dynamics

Coupling of side chain dynamics over long distances is an important component of allostery. Methionine side chains show the largest intrinsic flexibility among methyl-containing residues but the actual degree of conformational averaging depends on the proximity and mobility of neighboring residues. The ¹³C NMR chemical shifts of the methyl groups of methionine residues located at long distances in the same protein show a similar scaling with respect to the values predicted from the static X-ray structure by quantum methods. This results in a good linear correlation between calculated and observed chemical shifts. The slope is protein dependent and ranges from zero for the highly flexible calmodulin to 0.7 for the much more rigid calcineurin catalytic domain. The linear correlation is indicative of a similar level of side-chain conformational averaging over long distances, and the slope of the correlation line can be interpreted as an order parameter of the global side-chain flexibility.     

Effect of deposition conditions on the properties and annealing behavior of cold-sprayed copper

The deposition of copper by cold gas dynamic spraying has attracted much interest in recent years due to the capability to deposit low-porosity oxide-free coatings. However, it is generally found that as-deposited copper has a signicantly greater hardness, and potentially lower ductility, than bulk material. In this article, copper was deposited by cold spraying using helium as the driving gas at both 298 and 523 K. Evidence is presented indicating that the material sprayed at the lower temperature exhibits a lower dislocation density throughout the grain structure than the material sprayed at the higher temperature. The low stacking fault energy of copper restricts recovery during annealing, and thus microstructural changes during annealing only proceed once recrystallization begins. The material sprayed at low temperature (with the low dislocation density) exhibited recrystallization at annealing temperatures as low as 373 K with a corresponding reduction in hardness. However, the copper sprayed with helium at 523 K was resistant to annealing at temperatures up to 473 K where the dislocations in the structure prevented recrystallization. However, at higher temperatures, recrystallization did proceed (with corresponding reductions in hardness). The fracture behavior of the copper that was cold sprayed with helium at 523 K, both in the as-sprayed condition and following annealing, was measured and explained in terms of the annealing mechanisms proposed. The original version of this paper was published in the CD ROM Thermal Spray Connects: Explore Its Surfacing Potential, International Thermal Spray Conference, sponsored by DVS, ASM International, and HW International Institute of Welding, Basel, Switzerland, May 2–4, 2005, DVS-Verlag GmbH, Düsseldorf, Germany.     

解析参数对活性焦再生过程及再生效果的影响

 活性焦的热解析参数对再生活性焦的脱硫脱硝性能和机械强度至关重要。为了明确解析参数对活性焦再生过程和再生效果的影响规律,通过热解析试验探究活性焦硫残余比例、CO₂和CO生成量及再生活性焦脱硫脱硝性能随解析温度和解析时间的变化规律,继而明确适宜的活性焦热解析参数。结果表明,活性焦升温解析过程中,脱硫产物在317 ℃左右迅速分解,随后分解速率下降;在进入恒温解析阶段后脱硫产物分解速率先快速下降,而后进入缓慢解析状态。硫残余比例随恒温解析温度的升高而下降,在530 ℃下解析3 h可使脱硫产物完全解析;解析温度高于430 ℃后,活性焦表面的酚基、醌基、内酯基等含氧官能团分解量明显增加,并随恒温解析温度的升高而持续增加,分解所生成的CO和CO₂也随之大幅增加,这将使活性焦的孔隙结构进一步发展,继而不利于活性焦机械强度的保持;解析温度低于530 ℃时,硫残余比例随解析温度的升高而持续降低,使再生活性焦的脱硫脱硝性能持续提高;解析温度高于530 ℃后,含氧官能团分解量随解析温度的升高而持续增加,这将有利于提高活性焦表面SO₂氧化反应速率,继而使再生活性焦的脱硫性能持续升高,但酚基、内酯基等酸性含氧官能团的分解使再生活性焦对NH₃的吸附性能降低,进而使其脱硝性能降低。在兼顾再生活性焦脱硫脱硝性能、机械强度和生产效率等多方面因素时,430 ℃恒温解析3 h是相对较优的解析参数。在此解析条件下,再生活性焦的硫残余比例仅为1.8%,含氧官能团尚未发生大量分解,脱硫脱硝性能相对较为优良。     

低成本钢尾渣-矿渣基矿山充填料的优化开发

 为实现多固废协同利用、降低充填成本,在矿渣基全粒级细尾砂胶结充填料基础上,以流动性和抗压强度为表征,利用热闷钢渣磁选尾渣(钢尾渣)替代部分矿渣作为胶凝材料,脱硫灰和水泥熟料替代部分专用添加剂作为外加剂,采用正交试验探寻掺量规律,优化固体填充料配比,开发钢尾渣-矿渣基软性矿山充填料,并研究了外加剂与胶材比、灰砂比等因素的影响。对比分析了矿渣基准组、钢尾渣-矿渣基准组(B1)、强度最优外加剂组分钢尾渣-矿渣组(B7)等3组充填料的微观形貌及XRD图谱以探究其水化机理。结果表明,钢尾渣替代矿渣量增加、外加剂与胶材比减小,充填料浆流动性改善,但充填体抗压强度下降。强度正交试验结果表明,钢尾渣掺量大小决定强度低高,脱硫灰掺量宜高于水泥熟料。进一步调整外加剂组分配比,在灰砂比为1∶6、钢尾渣替代矿渣为20%条件下,找出B7组外加剂组分为脱硫灰、水泥熟料分别替代30%、20%专用添加剂,B7组料浆扩展度为143 mm,充填体形貌为富铁绿泥石胶结假方体钙硅灰石,28 d抗压强度达2.13 MPa,较基准组低0.19 MPa,较B1提高0.26 MPa。该替代方案满足现场充填C2级强度的要求,改善流动性并显著降低了充填成本。优化的外加剂组分配比在灰砂比为1∶4条件下同样具有强度优化作用,但较灰砂比为1∶6条件下低。     

含钛高炉渣制备CaTiO3-多孔地质聚合物光降解吸附材料

含钛高炉渣作为固体废弃物,国内存量巨大,且其中的钛组元难以提取,导致含钛高炉渣综合利用一直没有得到有效解决。针对当前含钛高炉渣利用率低、附加值低等问题,基于含钛高炉渣成分特点,通过选择性析晶(CaTiO₃优势析出)、碱激发,制备出CaTiO₃-多孔地质聚合物的复合材料。试验结果表明,析晶温度1 400 ℃、保温1 h能够促进CaTiO₃的优势析出,而剩余氧化物以玻璃相形式存在。制备出的CaTiO₃-多孔地质聚合物材料结合了CaTiO₃高光催化活性与多孔地质聚合物比表面积大的优点,对亚甲基蓝具有优异的吸附效果,最大吸附量可达60.4 mg/g。在投加量为50 mg,2 h吸附、3 h光降解条件下,对亚甲基蓝去除率可达94.5%,在治理有机污染领域有良好的应用前景。     

平板类气体辅助注射成型产品的CAE模拟研究

通过建立具有代表性的平板类气体辅助注射成型产品模型,借助注塑成型CAE软件Moldflow对该模型进行了一系列分析模拟。通过对模拟结果数据的综合分析和数学处理,得到了气体注射参数对气道穿透长度的影响规律、气体注射参数设置及气道穿透长度预测公式。     

Enhanced oxidation of the 9%Cr steel P91 in water vapour containing environments

The short term (∼100 h) oxidation behaviour of the 9%Cr steel P91 was studied at 650 °C in N₂-O₂-H₂O gas mixtures containing a relatively low oxygen level of 1%. The oxidation kinetics were measured thermogravimetrically and the oxide scale growth mechanisms were studied using H₂¹⁸O-tracer with subsequent analyses of oxide scale composition and tracer distribution by MCs⁺-SIMS depth profiling. The corrosion products were additionally characterised by light optical microscopy, SEM-EDX and XRD. It was found that the transition from protective, Cr-rich oxide formation into non-protective mixed oxide scales is governed by the ratio H₂O^(g)/O₂ ratio rather than the absolute level of H₂O^(g). The results of the tracer studies in combination with the data obtained from experiments involving in situ gas changes clearly illustrated that under the prevailing conditions the penetration of water vapour molecules triggers the enhanced oxidation and sustains the high growth rates of the poorly protective Fe-rich oxide scale formed in atmospheres with high H₂O^(g)/O₂ ratios. The experimental observations can be explained if one assumes the scale growth to be governed by a competitive adsorption of oxygen and water vapour molecules on external and internal surfaces of the oxide scales in combination with the formation of a volatile Fe-hydroxide during transient oxidation. The formation of the non-protective Fe-rich oxide scales is suppressed in atmospheres with low H₂O^(g)/O₂ -ratios, and the healing of any such scale is promoted.     

Structure and electronic properties of SiC thin-films deposited by RF magnetron sputtering

SiC thin-films were prepared by RF-magnetron sputtering technique(RMS) with the target of single crystalline SiC and then annealed. The surface morphology of thin-films was characterized by AFM. The result shows that the surface of the thin-films is smooth and compact; XRD analysis reveals that the thin-films are amorphous. The thickness, square-resistance and curves of resistance—temperature were measured. The results show that the curves of lnR versus 1/kT both before and after annealing satisfy the expression of lnR∝△W/kT, where ?W is electron excitation energy in the range of 0.014 2-0.018 5 eV, and it has a trend of increasing when the temperature is increased. After synthetical analysis we get the conclusion that the electronic mechanism of the thin-films is short distance transition between the localized states in the temperature range of 25-250 ℃. The resistivity is in the range of 2.4×10-3-4.4×10-3 Ω·cm and it has the same trend as electron excitation energy when annealing temperature is increased, which further confirms the electronic mechanism of thin-films and the trend of electron excitation energy versus annealing temperature.     

工艺参数对微区沉淀法制备纳米MgAl2O4粉体的影响

采用高分子网络微区沉淀法制备纳米镁铝尖晶石（MgAl2O4）粉体，并采用TGA／DTA、XRD和TEM等分析测试技术对前驱体的热分解和所制得粉体的物相组成、形貌及颗粒尺寸进行表征，结果表明所制得的MgAl2O4粉体颗粒粒径小，结晶良好，成分单一且粒径大小均匀。而实验过程中工艺参数的改变会对生成粉体的粒径和形貌产生一定的影响，进而即研究了各种工艺参数的改变对该方法制备纳米MgAl2O4粉体的影响。     

New inverse method for identification of constitutive parameters

A new inverse method by coupling iSIGHT and ABAQUS was proposed to determine the constitutive parameters of Al2O3sf/LY12 composite deforming at elevated temperature. It combined the merits of the f＇mite element simulation and optimization technique. The direct model was simulated with finite element code ABAQUS. The inverse problem associated with the identification of the constitutive parameters was expressed as a least square optimization problem. The direct simulation and the parameters optimization were implemented in iSIGHT integrated environment. The aim was to match the output of the direct simulation with the experiment data. The capability of the proposed inverse method was demonstrated through the identification of constitutive parameters of Al2O3sf/LY12 composite. The proposed new inverse method is also applicable to other parameters identification which is hardly determined through experiments or direct analytical method.