Na_2EDTA滴定法测量水质总硬度的不确定度评定

以实验室水质总硬度样2017HB800001为例,对Na2EDTA滴定法测定水质总硬度的不确定度的来源进行评定,通过分析氧化锌标准溶液的配制,Na2EDTA标准溶液的标定,水样实际消耗Na_2EDTA标准溶液的滴定体积,水样吸取的体积及重复性的测量等因素进行总硬度测量的不确定度的评定,取包含因子k=2,则扩展不确定度:U=1.50及测定结果为:C=(270.87±1.50)mg/L,由此分析得出此水样产生不确定度的主要来源是样品溶液的测定和Na2EDTA标准溶液的标定。     

LiNi0.8 Co0.15 A10.05 O2正极材料的表面包覆改性研究

LiNi_0.8 Co_0.15 A1_0.05 O₂正极材料具有容量高、价格低等优点,被认为是最具发展前景的锂离子电池正极材料之一.但LiNi 0.8Co 0.15A1 0.05O₂材料本身存在充放电过程中容量衰减较快、倍率性能差和储存性能差等缺陷,影响了其进一步发展.本文以 LiNi 0.8Co 0.15A1 0.05O₂为研究对象,采用共沉淀法制备氢氧化物前驱体,在前驱体的表面包覆一层Ni 1/3Co 1/3 Mn 1/3(OH)₂,制备成具有核壳结构的正极材料.通过XRD、SEM、EDX、电化学测试等分析手段,系统地研究了其结构、形貌以及电化学性能.分析表明:包覆改性后,LiNi 0.8Co 0.15Al 0.05O₂正极材料在0.1、0.2、0.5、1 C倍率下,材料的首次充放电比容量分别为167.6,160.1,0.4,8.5 mAhg -1.由0.1到1 C,包覆改性前后的正极材料的放电比容量衰减量由34.7 mAhg -1降为29.1 mAhg -1,容量衰减百分比由22.1%降低到17.4%.综合性能分析认为,包覆改性后电化学性能有一定的改善.     

蛋白质与淀粉的相互作用对陈化大米质构特性的影响

以１０种大米为材料研究了在４０℃条件下储藏６个月后蒸煮大米粘度和硬度的变化以及蛋白质的溶解性、蛋白与淀粉相互作用的变化。结果表明,陈化以后蒸煮大米的硬度上升,粘度下降。蛋白质总量基本不变,但是,总蛋白以及清蛋白、球蛋白、醇溶蛋白和谷蛋白的提取率都降低。ＳＤＳ－ＰＡＧＥ电泳图谱显示清蛋白、球蛋白和谷蛋白的高分子量亚基含量增多,低分子量亚基含量减少,非淀粉粒蛋白与淀粉的相互作用在大米陈化过程中增加。通过对６０ＫＤ淀粉粒蛋白含量高的４种大米的研究表明,大米陈化过程中淀粉粒蛋白与淀粉的相互作用增加,这种变化与蒸煮大米粘度变化的相关性显著（ｐ＝００５）,因此,淀粉粒蛋白与淀粉相互作用增加可能是导致陈化大米蒸煮后粘度降低的一个重要原因。     

Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: long range orbital coupling via porphyrin core

The molecular and electronic structures together with the electronic absorption spectra of a series of metal free meso-ferrocenylporphyrins, namely 5-ferrocenylporphyrin (1), 5,10-diferrocenylporphyrin (2), 5,15-diferrocenylporphyrin (3), 5,10,15-triferrocenylporphyrin (4), and 5,10,15,20-tetraferrocenylporphyrin (5) have been studied with the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. For the purpose of comparative studies, metal free porphyrin without any ferrocenyl group (0) and isolated ferrocene (6) were also calculated. The effects of the number and position of meso-attached ferrocenyl substituents on their molecular and electronic structures, atomic charges, molecular orbitals, and electronic absorption spectra of 1-5 were systematically investigated. The orbital coupling is investigated in detail, explaining well the long range coupling of ferrocenyl substituents connected via porphyrin core and the systematic change in the electronic absorption spectra of porphyrin compounds.     

Multilevel Optimization for Large-Scale Hierarchical FPGA Placement

This paper proposes a multilevel placer targeted at hierarchical FPGA (Field Programmable Gate Array) devices. The placer is based on multilevel optimization method which combines the multilevel bottom-up clustering process and top-down placement process into a V-cycle. It provides superior wirelength results over a known heuristic high-quality placement tool on a set of large circuits, when restricted to a short run time. For example, it can generate a placement result for a circuit with 5000 4-LUTs (4-Input Look Up Tables) in 70 seconds, almost 30% decrease of wirelength compared with than the heuristic implementation that takes over 500 seconds. We have verified our algorithm yields good quality-time tradeoff results as a low-temperature simulated annealing refinement process can only improve the result by an average of 1.11% at the cost of over 25-fold runtime.     

5-氟尿嘧啶…NO分子复合物的结构与性质

用密度泛函理论,在BL3YP/6-311++G**基组水平上研究5-氟尿嘧啶…NO复合物体系,用更大基组(6-311+G(2df,p)和aug-cc-pVDZ)进行单点能的计算,发现5个能量极小的复合物。同时,使用自然键轨道(NBO)法和分子中的原子(AIM)法对5-氟尿嘧啶和NO分子间的作用本质进行了分析。结果显示,5-氟尿嘧啶和NO的结合方式是NO的N、O原子与5-氟尿嘧啶的N-H键形成氢键,或O原子与5-氟尿嘧啶分子间通过弱π键结合在一起。最稳定复合物的结合能为-7.86 kJ/mol。N原子与5-氟尿嘧啶的结合更有优势,N结合的复合物中,NO键长缩短,伸缩振动频率蓝移,而O结合的复合物中,NO键长伸长,伸缩振动频率发生红移。     

安全仪表系统的功能安全设计

针对安全仪表系统（SIS）的产品开发,分析了应用于石化领域的安全仪表系统的基本特性、冗余结构和常见产品类型。在介绍IEC 61508标准的基础上,提出了安全仪表系统产品开发过程中整体安全生命周期、产品硬件及安全相关软件的功能安全设计方法;最后以SIL2级压力变送器为例,着重阐述了SIS系统结构设计和故障诊断覆盖要求。     

基于RFID的车用CNG气瓶电子监管系统设计

近年来天然气CNG气瓶在汽车上的使用日益广泛,但CNG气瓶燃烧、爆炸等事故也屡屡发生。而提高CNG车用气瓶的监管手段是保障CNG气瓶使用安全性的有效手段。本文通过应用RFID射频识别等相关技术,构建了CNG气瓶使用全生命周期的动态监管系统,提高了CNG监管的工作效率,使得CNG的使用更加安全。     

Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: a substitution effect study based on density functional theory calculations

The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties.