Effect of functionalization and boron and nitrogen substitution on some properties of carbon nanotubes

Molecular orbital calculations of the ionization potential of single wall carbon nanotubes having donor NH₂ and acceptor NO₂ groups bonded to the side walls and ends and boron and nitrogen substituted for carbon show substantial increases in ionization potential compared to carbon nanotubes with no functional groups and no carbon substitutions. The presence of a carbon vacancy on the side wall also causes a substantial increase in the ionization potential. The effect of tube length on the ionization energy is also calculated. The calculations also suggest that at appropriate levels of boron and nitrogen doping the armchair carbon nanotubes could be high temperature organic ferromagnetic materials.     

流体势与油气运聚规律研究——以孤东地区为例

流体势是地下流体所有能的综合表现,不同的流体(如油、气、水)在各自的势场作用下,有各自的势场分布规律运动.通过研究地下流体势空间分布模式,可确定盆地流体系统构成,提高对油气运移规律的认识,明确预测有利油气聚集区,提高钻探成功率.研究表明,孤东地区地下流体势类型分为高势区、低势区,高势区分布与活跃生油洼陷分布一致,是孤东地区油气成藏的主要烃源区和动力源区.低势区与目前的油气田吻合较好.由此可依据流体低势区来预测新的油气聚集部位.      

Streaming potential measurements on stainless steels surfaces: evidence of a gel-like layer at the steel/electrolyte interface

Electric charges at the surface of a passive stainless steel are generally considered as concentrated either in the passive film itself, or at the metal/passive film interface, or in the electrical double layer at the film solution interface. Rest potential time dependence after immersion of a passive surface in aqueous electrolytes suggests however that slow processes occur in the onset of the surface charge. Specific experiments, such as streaming potential measurements and electrochemical impedance spectroscopy in a thin electrolyte cell, were carried out for understanding better this phenomenon. An AISI 304 type austenitic stainless steel with polished or bright annealed surface finishes was immersed in NaCl aqueous solutions with various pH and chloride concentrations. The streaming potential time evolution shows two steps: a first rapid one (∼2 min) is attributed to the onset of the surface charge. The second step is much slower (approximately several hours) and possibly due to an interphase layer between the passive film and the solution. Following this idea, the whole kinetics is controlled by cation migration across the interphase when the pH is larger than the isoelectric pH (pH_iep), while chloride ions are incorporated in the interphase when pH < pH_iep. Impedance measurements allow determining both the kinetics of charge transport and the thin cell conductivity. When glass is used as reference material for the cell walls instead of stainless steel, the Nyquist plots show a high-frequency response. For stainless steel cell walls, a low-frequency response is observed, attributed to a slow charge reorganisation inside the interphase layer. The charge distribution at metal/electrolyte interface is discussed in terms of a gel-like layer which possibly takes place at the passive film/electrolyte interface.     

Electrochemical chlorination of azulene derivatives: Insight into the mechanism of anodic oxidative chlorination

The cyclic voltammetry behavior of a series of five 1-substituted azulenes has been investigated as well as the electrochemical chlorination of these compounds. In the case of azulene compounds containing electron withdrawing groups which have higher oxidation potentials than that of the chloride ion, the electrochemical chlorination led usually to 3-chloro derivatives. The electrochemical chlorination fails for azulenes with lower oxidation potentials. Additionally some polyhalogenated compounds were obtained by controlled potential electrolyses. The paper also discusses the reaction mechanism of the electrochemical halogenation of 1-substituted azulenes.     

O_2/Si(100)非重构表面LEPS相互作用势模型

对双原子分子O2与非重构Si（100）表面相互作用的LEPS半经验势模型进行了研究，其中表面作为具有波纹度的刚性表面进行处理。确立了系统的势能超曲面，得到的表面吸附特性与P．V．Smith等人基于ASED－MO方法的研究结果进行了定量对比分析。对不同入射条件下的分子－表面相互作用势也进行了研究。     

Homology modelling of annexin I: implicit solvation improves side-chain prediction and combination of evaluation criteria allows recognition of different types of conformational error

Annexin I homology models were built from the annexin V crystalstructure. Three methods for side-chain prediction were testedbased on molecular mechanics conformational search, the useof a rotamer database, or a combination of these two methods.We showed that rotamer-based methods were more efficient andthat molecular mechanics energy minimizations, prior to rotamerselection, did not afford clearly improved predictions. Modelsbuilt in vacuo and with an implicit solvation term were comparedwith the annexin I crystal structure which became availableduring the course of this study. The analysis of solvation energies,root mean square deviations, Xi angles and hydrogen bonds showedthat models built with implicit solvation were of better quality.In annexin V, repeat III displays A-B and D-E loop conformationsquite different from other repeats. Since the sequence differencessuggest that repeat III in annexin I might present a conformationsimilar to other repeats, two annexin I models with differentrepeat III conformations were built and compared to determinewhether the correct conformation could have been predicted.We show that using a combination of evaluation criteria, itis possible to discriminate unequivocally between the nativeand the incorrect fold, stressing that only one criterion shouldnot be used to evaluate protein structures.     

External and internal electrostatic potentials of cholinesterase models

The electrostatic potentials for the three-dimensional structures of cholinesterases from various species were calculated, using the Delphi algorithm, on the basis of the Poisson–Boltzmann equation. We used structures for Torpedo californica and mouse acetylcholinesterase, and built homology models of the human, Bungarus fasciatus, and Drosophila melanogaster acetylcholinesterases and human butyrylcholinesterase. All these structures reveal a negative external surface potential, in the area around the entrance to the active-site gorge, that becomes more negative as the rim of the gorge is approached. Moreover, in all cases, the potential becomes increasingly more negative along the central axis running down the gorge, and is largest at the base of the gorge, near the active site. Ten key acidic residues conserved in the sequence alignments of AChE from various species, both in the surface area near the entrance of the active-site gorge and at its base, appear to be primarily responsible for these potentials. The potentials are highly correlated among the structures examined, down to sequence identities as low as 35%. This indicates that they are a conserved property of the cholinesterase family, could serve to attract the positively charged substrate into and down the gorge to the active site, and may play other roles important for cholinesterase function.     

Effect of chloride ions on immersion plating of copper onto porous silicon from a methanol solution

The effect of chloride ions (Cl⁻) during the immersion plating of copper onto porous silicon (PS) from a methanol (MeOH) solution has been studied. The presence of Cl⁻ in the Cu²⁺ solution was found to slow down the rate of copper deposition, as confirmed by inductively coupled argon plasma emission spectroscopy and X-ray photoelectron spectroscopy measurements. The threshold concentration of Cl⁻ at which the deposition of copper is very severely diminished was found to be 0.1 M. The inhibition effect is discussed on the basis of the rest potential values of PS and polarization curve measurements. They revealed that the rest potential of PS upon dipping in these solutions appears to direct the metal deposition. Current density-potential curves show that at Cl⁻ concentrations higher than 0.1 M, the reduction of Cu ions proceeds in two steps; the reduction of Cu(II) to Cu(I) followed by the reduction of Cu(I) to Cu(0). This suggests that Cu(I) species in MeOH solution can be stable over a certain potential range and this stability of Cu(I) is responsible for the inhibition of metal deposition. Fourier transform infrared spectroscopy and scanning electron microscopy (SEM) were also performed to investigate the structural changes and characterizations of PS samples after the plating process.     

The relationship between denitrifying bacteria and methanogenic bacteria in a mixed culture system of acclimated sludges

The interaction between denitrification and methanogenesis, with methanol functioning as an electron donor, has been examined through usage of a mixed culture system of denitrifying sludge and methanogenic sludge in an anaerobic bioreactor. Competition for methanol between these two kinds of biocommunity could not be observed, whereas methanogenesis was suppressed as long as nitrate and nitrite were made available in the mixed system. The inhibition of methanogenesis in the methanogenic sludge caused by nitrogen oxides was studied. The redox potential (E_h) of the culture was monitored and/or controlled for the sake of characterizing the behavior of the biocommunities. An addition of nitrite elevated the E_h of the culture less than nitrate did. Nitrite addition, however, exerted a stronger inhibitory effect on methanogenesis as compared to nitrate at the same concentration. The influence of redox potential on the methanation of methanol was examined by using a methanogenic sludge in the E_h-stat batch culture. The hypothesis that the inhibitory effect being expressed by the nitrogen oxides is not simply attributed to an elevation of the redox potential of the culture is supported by the experimental results. The toxic effect of the nitrogen oxides themselves could also have possibly contributed significantly.     

升平气田产能预测方法

依据升平气田的试井资料，建立了气井产能与压差之间的二次项产能方程。运用此方程可以预测升平气田的单井产能，并且建立了压差平方与kh值相关的气田综合产能方程。当求得气田的平均kh值后，利用该方法可以求得气田的平均产能或生产压差。