Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review

We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations.     

Isolation and identification of the <Emphasis Type="Italic">thermophilic alkaline desulphuricant</Emphasis> strain

A desulfurization strain that belongs to the thermophilic alkaline desulphuricant is designated as strain GDJ-3 and isolated from Inner Mongolia, China. The colony of the strain shows tiny, yellow, or white-yellow, and it becomes henna with the protracting of cultivated time. The cells are bacilliform (0.3−0.6 × 1.0−1.2 μm), motive, and Gram negative. The strain GDJ-3 is able to utilize respectively the thiosulphate, sulfate, sulfite, or sulfide as sulfur source, utilize the carbon dioxide as the carbon source, and utilize the ammonium or nitrate as the nitrogen source. According to GenBank data, 16s RNA results of GDJ-3 are in good agreement with Alpha proteobacterrium sp. (97%) and Ochrobactrum sp. (98%). For GDJ-3, the optimum growth temperature is at 45°C, the optimum pH is at 8.5–8.8, and the optimum rocking speed of sorting table is at 150 r/min. Under the optimum culture condition, the cells of the strain can live for about 18 h. In the desulfurization solution, which is prepared according to the composition of DDS solution, the objectionable constituents of sodium thiosulphate and sodium sulfide were added factitiously, and the bacterial cell concentration was set at 10⁷/mL. After the regeneration of the above desulfurization solution by the strain cells, the concentration of sodium thiosulphate was decreased by 14.75 g/L (percentage loss of content 13.21%), the concentration of sodium sulfide was decreased by 0.76 g/L (percentage loss of content 87.36%) in the desulfurization solution in 9.5 hours, and sulfur appeared. Maybe, this kind of strain can be used as the regeneration’s bacterial source of DDS solution.     

3-羟基哌啶氮α-碳负离子的形成及α-羟烷化反应

合成了（S）-3-羟基哌啶苯硫醚化合物6作为3-羟基哌啶氮α-碳负离子手性合成子（B）的合成等效体.化合物6经羟基去质子现场保护、萘锂（LN）还原锂化形成手性哌啶醇双负离子中间体B.双负离子B可被质子淬灭得到还原产物2a 而与羰基化合物反应则得到α-羟烷化产物12～17和少量还原产物2a.该反应具有很高的环上2,3-位非对映立体选择性 与非对称的羰基化合物反应产生新手性中心的立体选择性从50：50到77：23.     

滑线式电桥电阻测量条件和灵敏度数据处理的探讨

运用不确定度,推出了滑线式电桥测电阻的最佳测量条件,指出了该条件应用时出现的问题,提出了解决办法：另外对电桥灵敏度测量的等效方法给出了证明,对灵敏度数据处理方法进行了补充。     

Preparation and characterization of boron nitride coatings on carbon fibers from borazine by chemical vapor deposition

Boron nitride (BN) coatings were deposited on carbon fibers by chemical vapor deposition (CVD) using borazine as single source precursor. The deposited coatings were characterized by scanning electron microscopy (SEM), Auger electron spectroscopy (AES), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy. The effect of temperatures on growth kinetics, morphology, composition and structure of the coatings was investigated. In the low temperature range of 900 °C-1000 °C, the growth rate increased with increasing temperature complying with Arrhenius law, and an apparent active energy of 72 kJ/mol was calculated. The coating surface was smooth and compact, and the coatings uniformly deposited on individual fibers of carbon fiber bundles. The growth was controlled by surface reaction. At 1000 °C, the deposition rate reached a maximum (2.5 μm/h). At the same time, the limiting step of the growth translated to be mass-transportation. Above 1100 °C, the growth rate decreased drastically due to the occurrence of gas-phase nucleation. Moreover, the coating surface became loose and rough. Composition and structure examinations revealed that stoichiometric BN coatings with turbostratic structure were obtained below 1000 °C, while hexagonal BN coatings were deposited above 1100 °C. A penetration of carbon element from the fibers to the coatings was observed.     

Photochemical fixation and reduction of sulfur dioxide to sulfide by tetraphenylporphyrin magnesium: Spectroscopic and kinetic studies

The photochemical reaction of sulfur dioxide(SO2) with tetraphenylporphyrin magnesium(MgTPP) has been investigated in dichloromethane(CH2Cl2) solution at room temperature with illumination by visible light.Conventional fluorescence,UV-vis,and MS spectral analyses showed that under these conditions,SO2 was initially photochemically fixed by MgTPP to form a 1:1 molecular adduct.On continued irradiation and maintaining the flow of SO2,MS and XRD results showed that MgTPP is remarkably effective in the photochemical reduction of SO2 to sulfide(S2).The kinetics of the photochemical reaction of MgTPP with SO2 was studied in a SO2-saturated solution.Under irradiation,the reaction follows pseudo first order kinetics for MgTPP,having a half-life decreasing from 106 to 57 min as the illumination intensity is increased from 350 to 600 Lm.This investigation of the photochemical fixation and reduction of SO2 by MgTPP is of key interest in elucidating fundamental photochemical reaction mechanisms associated with porphyrins in the presence of SO2 ;furthermore,the analysis of the photochemical reaction may offer new opportunities for the fixation and reduction of SO2 to less harmful species.     

功能化离子液体的催化作用及其应用

功能化离子液体是将功能团弓l入到离子液体的阳离子或阴离子上,从而赋予离子液体某种特殊性质．将具有催化活性的基团弓I入到离子液体的阳离子或阴离子上所得到的功能化离子液体,是一类新型的催化材料．除了具有优异的催化性能,其特殊的物理化学性质很容易实现产物与催化剂的分离,正在许多重要催化过程中发挥作用．本文主要介绍近年来我们关于功能化离子液体的制备、性质及其在催化反应中的应用等研究,同时指出了目前存在的问题,并对今后发展趋势进行了展望．     

A Novel Method for the Resolutiou of (±)-1, l'-Bi-2-naphthol and Synthesis of 2,2′-Unsymmetrically Substituted Chiral Binaphthyls

Enantioimerically pure 1, l'-bi-2-naphthol (BINOL) 1 and its derivatives are important chiral ligands and auxiliaries for a number of asymmetric transformations1 such as aldol condensations, alkylations, Diels-Alder reactions, Michael additions, epoxidations, etc. Optically pure 1 and their derivatives have also been used extensively in chiral recognition, chiral separation and in the construction of functionalised materials2. Furthermore, (R)-and (S)-BINOL are also fundamental starting materials for the synthesis of a large variety of other chiral binaphthyls such as MOP (2c), NOBIN (2d) and BINAP (2e). As a result the development of efficient and economic methods for the preparation of optically pure 1 has attracted much attention in recent years3 and novel methods for the resolution of( ±)-1 continue to be developed.     

Generation and α-hydroxyalkylation of a novel 3-piperidinol N-α-carbanion intermediate

The (S)-sulfide 6 has been synthesized as a synthetic equivalent of novel 3-piperidinol N-α-carbanion B via deprotonation and lithium naphthanelide (LN)-mediated reductive lithiation. The reaction of the 3-piperidinol N-α-carbanion intermediate B with carbonyl compounds gave, besides some reduced product 2a, the desired α-hydroxyalkylation products 12—17 with excellent 2,3-diastereoselectivity. The reductive α-hydroxyalkylation with unsymmetric carbonyl compounds led to only 50:50 to 77:23 diastereoselectiv...     

Facile shape and size-controlled growth of uniform magnetite and hematite nanocrystals with tunable properties

Monodispersed magnetite Fe3O4 and hematite α-Fe2O3 nanocrystals have been grown in co-solvents of alcohol and water. Either the shape or the size of the nanocrystals could be easily controlled. Both the phases and nanostructures have been characterized by powder X-ray diffraction patterns and electron microscopy. The magnetic and catalytic properties of these products were investigated and compared with each other. The obtained results clearly demonstrate that these iron oxide nanocrystals are soft ferromag...