用定域轨道可过性技术计算直链共轭大分子

采用从头算方法和集居数定域化技术研究了共轭分子C_(?)H_2,C_(?)H_2,C_4H_(?)及C_6H_8的性质。计算结果表明,直链共轭分子的定域分子轨道和定域Fock矩阵均具有可迁性。据此,以H_3N,C_6H_2及C_6H_8为模型分子,按本文所建议的定域化方案,相应地计算了炔氰(?)C≡C(?)_mCN,共轭炔烃H(?)C≡C(?)_nH及共轭多烯H(?)H=CH(?)_nH等三类同系列分子。以C_8H_2为例,其结果与ab initio结果十分吻合,说明提出的方法是成功的。文中还讨论了这些分子能量的递变规律。     

■超子的发現

最近又发現一个新的基本粒子——反負克西超子(?)。这个发現是美国耶魯大学小組和欧洲一个物理学家小組分别作出的。在这个实驗里,(?)超子都是和(?)超子一起由高速反貭子与貭子碰撞产生。(?)的平均寿命在10_(-10)秒左右,过了这一段时間,(?)衰变为一个π介子和一个(?)超子,然后(?)又衰变成一个π介子和一个反貭子。由于(?)超子这种第一次衰变成一个超子的衰变方式,又叫做“級联超子”。到現在,尚未发現的(?)超子只剩下中性的(?)了。     

重子-反重子系统的“么正能带”结构

本文提出,在重子-反重子系统中,如以自旋1/2的质子、中子和Λ超子作为SU(6)群的基础粒子,则B(?)系统可按SU(6)群分类(分为赝标B(?)系统和矢量B(?)系统)。B(?)系统的能谱具有SU(6)“么正能带”和“奇异相似态”两个特点。对自旋为1的p(?)实验能谱进行了分析,计算表明p(?)系统存在SU(6)“么正能带”;p(?)系统与n(?)系统以及奇异数S=±1的B(?)系统之间,存在“奇异相似态”关系。     

AdS_5S~1，AdS_5S~5和AdS_2S~2超弦模型的一种KRR参数化新方法

给出了3种典型超弦模型AdS_5(?)S~1,AdS_5(?)S~5和AdS_2(?)S~2的一种简单的KRR参数化新方法,并结合这些超弦模型所具有的κ对称性给出了它们的卡当1-form,Maurer-Cartan方程,作用量和运动方程．     

光纤中的紫外受激喇曼散射

用YAG∶Nd激光的三次谐波作激励光,我们在光纤维中观测了紫外受激喇曼散射。测定了受激喇曼散射的峰值波长,它们是3610(?)、3722(?)和3791(?)。指出了各受激喇曼线相应的散射元.     

利用LNG冷(火用)与工业余热的闭式Brayton循环的进一步分析

以超临界状态的LNG作为冷源,以工业余热作为热源的闭式Brayton循环,可以有效的利用LNG的冷(?)并回收工业余热。本文以(?)效率为评价准则,兼顾LNG冷(?)和工业余热的利用,对该循环进行了热力学分析。在分析过程中,利用以前分析所得的结论[1],选取的循环自变量数为4,针对不同的自变量、不同的LNG冷(?)和工业余热利用情况,对多种循环方案作了进一步(考虑了循环与冷、热源的匹配)较详细的热力学分析,并得出较明确的性能表达。     

Pb_(0.50)Sr_(0.75)Y_(0.70)Ca_(0.25)Cu_(1.70)O_y单晶的磁阻研究

对低掺杂区非超导的Pb_(6.56)Sr_(?)Y_(?)Ca_(?)Cu_(?)O_y单晶样品进行了电阻和磁阻的测量,发现在低温下电阻温度关系遵从变程跳跃传导的R=R_(?)exp[(T_(?)/T)~(?)]的变化规律,这说明该样品处于强局域化区域.在低温下的磁阻为负并有明显的各向异性,这表明这类体系的磁阻主要来自于轨道效应的贡献,并且可能受到自旋-轨道散射的影响.     

Pb0.50Sr0.75Y0.70Ca0.25Cu1.70Oy单晶的磁阻研究

对低掺杂区非超导的Pb_(6.56)Sr_(?)Y_(?)Ca_(?)Cu_(?)O_y单晶样品进行了电阻和磁阻的测量,发现在低温下电阻温度关系遵从变程跳跃传导的R=R_(?)exp[(T_(?)/T)~(?)]的变化规律,这说明该样品处于强局域化区域.在低温下的磁阻为负并有明显的各向异性,这表明这类体系的磁阻主要来自于轨道效应的贡献,并且可能受到自旋-轨道散射的影响. 关键词：     

辐射(火积)耗散与空间辐射器温度场均匀化的关系

(火积)理论是针对传热优化发展起来的,并获得了越来越多的应用。本文基于辐射(?)原理,对空间辐射器散热过程中的散热量分布、发射率分布和散热面积分布问题进行了分析。对于以上三类优化分布问题,理论分析和数值计算均表明,辐射器最小的辐射(?)耗散和辐射热阻均对应于散热表面均匀的温度场。因此,辐射(?)原理可用于空间辐射器的温度场均匀化设计。     

CdSe单晶的双注入、负阻效应和场致发光

我们已发现绝缘CdSe单晶的S型负阻效应。在液氮温度和室温下,这种效应还伴有场致发光发射。这种场致发光光谱在下列波长有6个谱峰:6770(?)、7075(?)、8100(?)、8600(?)、和10000(?)。其中第一个谱峰多半是由电子和空穴的带到带的直接复合所致,其余的谱峰是由无意掺杂的杂质或者由于Cd的空位所致。实验结果与M.A.Lampert的双注入理论完全吻合。     

The origin for tubular growth of TiO2 nanotubes: A fluoride rich layer between tube-walls

High resolution Scanning Auger Electron Spectroscopy (AES) is used to demonstrate the compositional variation across self-organized TiO₂ nanotube layers grown in fluoride containing ethylene glycol electrolytes. The analysis results show a distinct fluoride rich layer in between the TiO₂ nanotubes and particularly in the triple points of the hexagonally ordered nanotubular arrays. AES analysis further revealed that extended e-beam exposure leads to a decrease in the fluoride signal (electron beam induced decomposition of fluoride species). The proof of the existence of a fluoride rich layer located between the tube walls strongly supports fluoride dissolution as the reason for a transition from a porous to a tubular morphology.     

Wavelength–Ratiometric Probes for the Selective Detection of Fluoride Based on the 6-Aminoquinolinium Nucleus and Boronic Acid Moiety

Herein we report a set of new water-soluble fluorescent probes (N-boronobenzyl-6-aminoquinolinium bromides, BAQBAs) sensitive to aqueous fluoride. These probes shows spectral shifts and intensity changes in the presence of fluoride, in a wavelength ratiometric and colorimetric manner, enabling the detection of fluoride concentrations at visible wavelengths, in the concentration range approximately 1-300 mM. Although the sensing mechanism is different for fluoride as compared to the other halides, we have tested the utility of these probes towards the other halides, and the results reveal that the BAQBAs are in fact potential candidates towards the sensing of the all the halides, but in different concentration ranges. As the probes are based on the boronic acid moiety, which is a well-known fluoride and sugar chelator group, we have investigated the response of sugars (such as glucose and fructose, which are present in biological fluids and foodstuffs) as interferences in fluoride detection using these probes. Interestingly, the BAQBAs show a suppressed sugar response potentially allowing for the predominant fluoride sensitivity. In addition to physiological sugars, we also have assessed the response of aqueous halides as potential interferents, or indeed analytes to be sensed, and show that the new boronic acid containing probes respond well to aqueous fluoride in the presence of a high background of other species, such as in a biological cocktail of 50 mM Glucose, 50 mM aqueous Chloride and 5 mM Fructose.     

First-principles study of LiBaF3 crystals containing interstitial fluoride

The positions of the interstitial fluoride atoms in LiBaF₃ crystal are simulated by GULP. It is found that the formation energy is low when interstitial fluoride atoms at the center of the edge of the cube formed by Ba ions. The electronic structures and absorption bands for the perfect LiBaF₃ crystal and the LiBaF₃ crystal containing interstitial fluoride have been calculated using density functional theory code CASTEP. It is predicted that the interstitial fluoride atom combine with a formal lattice fluoride ion forming H center causes the 320 nm absorption band.     

157 nm氟化物光学薄膜制备

为了研制低损耗、高性能的157 nm薄膜,研究了常用的六种宽带隙氟化物薄膜材料.制备和研究了六种氟化物单层膜,并以不同高低折射率材料对,设计制备了157 nm高反膜和增透膜|讨论和比较了不同氟化物材料对所组成的高反膜和增透膜的反射率、透射率、光学损耗等特性.结果表明,采用NdF3/AlF3 材料对设计制备的157 nm高反膜的透过率为1.7%,反射率接近93%,散射损耗为2.46%,已经与吸收损耗相当|以AlF3/LaF3材料对设计制备的157 nm增透膜的剩余反射率低于0.17%.     

A Fluorescein-based Fluorogenic Probe for Fluoride Ion Based on the Fluoride-induced Cleavage of <Emphasis Type="Italic">tert</Emphasis>-butyldimethylsilyl Ether

A highly sensitive and selective fluorogenic probe for fluoride ion, fluorescein di-tert-butyldimethylsilyl ether (FTBS), was designed and synthesized. FTBS was a colorless, non-fluorescent compound and was synthesized via the one-step reaction of fluorescein with tert-butyldimethylsilyl chloride. Upon incubation with fluoride ion in DMF-water solution (7 : 3, V/V), the Si-O bond of FTBS was cleaved, causing a large increase in fluorescence intensity and thereby allowing a selective detection of fluoride ion. The fluorescence increase is linearly with fluoride concentration in the range 0.1–2.0 μmol L⁻¹ with a detection limit of 0.041 μmol L⁻¹ (3σ). The excellent selective signaling behavior of the proposed probe was found to originate from the high affinity of silicon toward fluoride ion. The method has been successfully applied to the fluoride determination in multi-trace elements injection and toothpaste samples, and the results are agreed well with those obtained by the fluoride-ion selective electrode method.     

Spectral luminescence properties of transparent lead fluoride nanoglassceramics doped with erbium ions

Transparent nanoglassceramics has been synthesized based on lead fluoride silicate glass doped with erbium ions. It is shown that heat treatment of lead fluoride silicate glass leads to the formation of nanoscale (16–40 nm) crystalline phase of lead fluoride. X-ray diffraction analysis and measurement of spectral luminescence properties have revealed that the erbium ions enter the crystalline phase of lead fluoride.     

A Self-Organized Ensemble of Fluorescent 3-Hydroxyflavone-Al (III) Complex as Sensor for Fluoride and Acetate Ions

Aluminum chloride addition results in a self-organized TURN-ON fluorescence of 3-hydroxyflavone (3HF) by a complexation reaction in MeOH and subsequent ligand exchange reaction with fluoride or acetate ions causes a fluorescence TURN-OFF of this complex, delivering a quantitative estimation route for fluoride and acetate ions. The ternary complex of 3HF with Al (III), a hard acid provides for a sensitive signalling system for fluoride ion, a hard base in the concentration range from 6 μM to 50 mM by a concerted co-ordination of fluoride ion involving an intermediate mechanistic pathway, while the complex is sensitive to acetate addition between 0–68 μM. The ligand exchange reaction of Al (3HF)₂ complex by fluoride or acetate ion, without interference from other common anions, has been investigated by UV-visible and fluorescence spetroscopies. The structure of the in-situ intermediate isolated at higher Al (3HF)₂ complex and acetate concentrations was inferred from the FT-IR spectrum and ESI-MS of the sample.     

The polymorphism of poly(vinylidene fluoride) V. The effect of hydrostatic pressure on the melting behavior of copolymers of vinylidene fluoride

The high-pressure melting behavior of samples of vinylidene fluoride copolymerized with vinyl fluoride, trifluoroethylene, or tetrafluoroethylene indicate that the copolymers have a lower entropy of melting than the poly(vinylidene fluoride) homopolymers in the same phase. As the comonomer size increases, the entropy of melting decreases. High-pressure crystallization of copolymers of 91-9 mole% vinylidene fluoride-trifluoroethylene and 93-7 mole% vinylidene fluoride-tetrafluoroethylene results in a high-melting form of phase I (planar zig-zag).     

2-(4-Formylphenyl)phenanthroimidazole as a Colorimetric and Fluorometric Probe for Selective Fluoride Ion Sensing

An easy-to-prepare chemosensor, 2-(4-formylphenyl)phenanthroimidazole 1, synthesized by facile one-step condensation under microwave irradiation, has been indicated to be a colorimetric and fluorometric probe for fluoride anion with good sensitivity and high selectivity. This probe shows obvious red shift and absorbance intensity changes in UV absorption and fluorescence spectra in the presence of fluoride anions. Such color and absorbance intensity changes are attributed to the deprotonation of N-H on the imidazole moiety with fluoride anion.     

Removal of fluoride in aqueous solution by adsorption on acid activated water treatment sludge

This paper reports the use of a pellet of adsorbent made from water treatment sludge (S) and acid activated water treatment sludge (SH) for removal of fluoride in the batch equilibration technique. The influence of pH, adsorbent dosage, temperature and effect of other ions were employed to find out the feasibility of acid activated adsorbent to remove fluoride to the permissible concentration of 0.7 mg/L. The results from the adsorption isotherm followed both Langmuir and Freundlich models and the highest fluoride removal was found for adsorbent activated with acetic acid at 2.0 mol/L. The optimum adsorbent dosage was found at 40 g/L, 0.01 mol/L acid activated adsorbent which was able to adsorb fluoride from 10 down to 0.11 mg/L. The adsorption capacity was decreased when the temperature increased. This revealed that the adsorption of fluoride on SH was exothermic. In the presence of nitrate and carbonate ions in the aqueous solution, fluoride removal efficiency of SH decreased from 94.4% to 86.6% and 90.8%, respectively. However, there is no significant effect in the presence of sulfate and chloride ions.