单取代烷烃电离能的估算

根据量子力学微扰理论,将单官能团取代甲烷(MeZ)和单官能团取代烷烃(RZ)分别当作未微扰体系和同扰体系,则后者的第一电离能Ip~1~(~R~Z~)可由下式估算：Ip~1~(~R~Z~)＝Ip~1~(~M~e~Z~)＋7.1702△qz－1.3949△PEI。其中Ip~1~(~M~e~Z~)为取代甲烷的第一电离能,△qz为RZ和MeZ分子中Z上面的部分电荷之差,△PEI为基团R和Me的极化效应指数(PEI)之差。对10类单官能团取代烷烃的61个化合物计算结果表明,计算值和实验值之间的平均相对误差仅为0.20%。     

合成蜡粉改性聚四氟乙烯基粘结涂层摩擦学性能的研究

用合成蜡粉改善聚四氟乙烯基粘结涂层并考察了其摩擦磨损性能以及合成蜡粉添加盈对摩擦磨损试验结果重复性的影响。结果表明：合成蜡粉可明显改善聚四氟乙烯基粘结涂层的减摩耐磨性能;随着合成蜡粉添加量的增加,其摩擦磨损试验数据的重复性显著提高,通过对其磨痕形貌和磨痕表层转移物的分析发现,在摩擦过程中,合成蜡粉可阻止偶件金属元素向聚四氟乙烯基粘结涂层摩擦表面的转移和大尺寸磨屑的产生。     

噻吩硫掺杂氮化碳促进n-π*电子跃迁增强光催化活性

光催化技术是一种绿色的化学技术,它可以利用取之不尽的太阳能来降解有毒污染物或者分解水产生氢气等.毋庸置疑,这项技术的核心是半导体光催化剂,在太阳光的照射下,半导体产生电子-空穴对,分别迁移至表面参与氧化还原反应.然而,半导体光催化剂中电子和空穴易快速复合以及其对太阳能中占主导的可见光利用率较低阻碍了其在实际中的应用.因...     

CdTe量子点在液体石蜡体系的制备

选用液体石蜡作为高温反应溶剂, 油酸和TOP(三正辛基膦)分别作为镉源和碲源的溶剂兼配体, 利用高温热解法一步合成了高质量的CdTe量子点. 借助紫外-可见吸收光谱、荧光发射光谱、透射电子显微镜及X射线粉末衍射等分析手段对产物的性能进行表征. 结果表明, 反应的温度、反应时间、溶液的浓度、配体的数量均对量子点的生长过程和光学性质有明显影响. 利用这种方法制得的CdTe量子点均为立方闪锌矿结构, 粒径范围为3~7 nm, 最大发射波长在570~720 nm范围内连续可调, 荧光量子产率最高达到65%, 并且具有良好的热稳定性.     

Uranyl Microsensor: An Asymmetric Potentiometric Membrane Sensor Based on a New Calix[4]arene

The first asymmetric potentiometric UO₂(II) microsensor is introduced. 5,11,17,23-tetra-tertio butyl(25,27),-bis)2-)n-]2-hydroxy-5-dinitridphenilonitrilidine) amino etoxy(26,28)-di hydroxy calix[4]arene (HAECA) was synthesized. It was found that HAECA can be used as an excellent ionophore in construction of UO₂(II) microsensor. The best performance was obtained with a membrane composition containing 20% PVC, 73% dibutyl phthalate, 5% HAECA, and 2% sodium tetraphenyl borate. The proposed microsensor exhibits a Nernstian slope of 28.5 ± 0.3 mV per decade over a wide concentration range of 1.0 ×10^?10–1.0 × 10^?4 M and a detection limit of 6.0 × 10^?11 M. The potentiometric response of the sensor is independent to the pH of the solution in the range of 2.2–3.6.     

Strategy of Graphdiyne (g−CnH2n-2 ) Preparation Coupling with the Flower-Like NiAl-LDH Heterojunctions for Efficient Photocatalytic Hydrogen Evolution**

Graphdiyne (g−C_nH_2n-2), a novel two-dimension carbon allotrope material composed of a sp- and sp²-hybrid carbon network, has been widely explored since it was synthesized for the first time by Li's group in 2010. A series distinct and excellent properties bestow graphdiyne excellent performance in many fields. Here, an innovative progress for preparing graphdiyne by using Cu⁺ contained material as catalyst is reported and the composite CuI-GD is coupled with flower-like NiAl-LDH to produce H₂ from photocatalytic water splitting. The results of FTIR and Raman spectroscopy together reveal that graphdiyne nanosheets are synthesized successfully by employing a cross-coupling method. Photocatalytic hydrogen evolution performance shows that the hydrogen production activity of CuI-GD/NiAl-LDH has a 15- and 216-fold enhancement compared with CuI-GD and NiAl-LDH, respectively. A series of characterizations are carried out to expound the underlying reasons in the enhancement of the photocatalytic hydrogen production performance of CuI-GD/NiAl-LDH. Meanwhile, a possible mechanism for the photocatalytic hydrogen evolution process was proposed to understand the interaction among these materials.     

多元气-液-固复杂体系相平衡

石油流体中含有气相、液相及可能遇到的固相包括水合物、石蜡和沥青质等,涉及多元气-液-固复杂体系的相平衡问题.为防止这些沉积物堵塞造成安全隐患,需要确定水合物、石蜡、沥青质沉积起始条件以及沉积量.本文针对化学热力学理论在含水合物、石蜡和沥青质的多元-多相平衡研究中的应用进行了综述.水合物相平衡模型较为成熟,主要有两类,其一为基于等温吸附理论的van der Waals-Platteeuw型热力学模型;其二为基于双过程水合物生成机理的Chen-Guo水合物热力学模型.石蜡沉积一般采用活度系数法、状态方程法及多固相模型描述.沥青质絮凝、沉积则可采用溶解度参数模型、状态方程法、胶体模型和标度理论模型进行计算.同时对多元气-液-固复杂体系的相平衡研究发展方向进行了展望.     

Geometric,stable and electronic properties of Aun-2Y2（n=3-8） clusters

Employing first-principles methods,based on the density function theory,and using the LANL2DZ basis sets,the ground-state geometric,the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper.Meanwhile,the differences in property among pure gold clusters,pure yttrium clusters,gold clusters doped with one yttrium atom,and gold clusters doped with two yttrium atoms are studied.We find that when gold clusters are doped by two yttrium atoms,the odd-even oscillatory behaviours of Aun-1Y and Aun disappear.The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.     

Digital discrimination of neutrons and γ rays with organic scintillation detectors in an 8-bit sampling system using frequency gradient analysis

The feasibility of using frequency gradient analysis (FGA), a digital method based on Fourier transform, to discriminate neutrons and γ rays in the environment of an 8-bit sampling system has been investigated. The performances of most pulse shape discrimination methods in a scintillation detection system using the time-domain features of the photomultiplier tube anode signal will be lower or non-effective in this low resolution sampling system. However, the FGA method using the frequency-domain features of the anode signal exhibits a strong insensitivity to noise and can be used to discriminate neutrons and γ rays in the above sampling system. A detailed study of the quality of the FGA method in BC501A liquid scintillators is presented using a 5 G samples/s 8-bit oscilloscope and a 14.1 MeV neutron generator. A comparison of the discrimination results of the time-of-flight and conventional charge comparison (CC) methods proves the applicability of this technique. Moreover, FGA has the potential to be implemented in current embedded electronics systems to provide real-time discrimination in standalone instruments.