高氧化态（Ⅱ─Ⅳ）三核金属簇合物构型的人工神经网络判别方法

本文运用一典型的人工神经网络模型─“反向传播”模型，对高氧化态（Ⅱ─Ⅳ）三核金属簇合物的构型分布进行了分析，得到了较好的分类、预报结果为化合物结构分析提供了新的工具。     

Performance evaluation of a water/silicone oil two‐phase partitioning bioreactor using Rhodococcus erythropolis T902.1 to remove volatile organic compounds from gaseous effluents

BACKGROUND: In the framework of biological processes used for waste gas treatment, the impact of the inoculum size on the start‐up performance needs to be better evaluated. Moreover, only a few studies have investigated the behaviour of elimination capacity and biomass viability in a two‐phase partitioning bioreactor (TPPB) used for waste gas treatment. Lastly, the impact of ethanol as a co‐substrate remains misunderstood. RESULTS: Firstly, no benefit of inoculation with a high cellular density (>1.5 g L^?1) was observed in terms of start‐up performance. Secondly, the TPPB was monitored for 38 days to characterise its behaviour under several operational conditions. The removal efficiency remained above 63% for an inlet concentration of 7 g isopropylbenzene (IPB) m^?3 and at some time points reached 92% during an intermittent loading phase (10 h day^?1), corresponding to a mean elimination capacity of 4 × 10^?3 g L^?1 min^?1 (240 g m^?3 h^?1) for a mean IPB inlet load of 6.19 × 10^?3 g L^?1 min^?1 (390 g m^?3 h^?1). Under continuous IPB loading, the performance of the TPPB declined, but the period of biomass acclimatisation to this operational condition was shorter than 5 days. The biomass grew to approximately 10 g L^?1 but the cellular viability changed greatly during the experiment, suggesting an endorespiration phenomenon in the bioreactor. It was also shown that simultaneous degradation of IPB and ethanol occurred, suggesting that ethanol improves the biodegradation process without causing oxygen depletion. CONCLUSION: A water/silicone oil TPPB with ethanol as co‐substrate allowed the removal of a high inlet load of IPB during an experiment lasting 38 days. Copyright © 2008 Society of Chemical Industry     

镁钴铝类水滑石催化合成安息香甲醚

采用共沉淀法制备了镁钴铝类水滑石化合物(MgCoAl-HTLcs),并用 X 射线衍射、扫描电子显微镜、NH_3程序升温脱附等方法对 MgCoAl-HTLcs 进行了表征,并以 MgCoAl-HTLcs 为催化剂催化苯甲醛与甲醇反应合成安息香甲醚,研究了n(Mg):n(Co):n(Al)、催化剂用量、原料配比、反应温度、反应时间对合成反应的影响。表征结果显示,MgCoAl-HTLcs 的晶相完整,表面主要为弱酸、弱碱性。催化合成安息香甲醚的适宜条件为:MgCoAl-HTLcs 催化剂用量0.10 g(约为原料总质量的0.23%),n(Mg):n(Co):n(Al)=0.4:1.6:1.0,V(苯甲醛):V(甲醇)=3:50,反应温度50℃,反应时间150 min。在此条件下,苯甲醛的平衡转化率达77.49%,安息香甲醚选择性接近100%。为洁净合成安息香甲醚开辟了一条新的途径。     

Effect of Organic Additives on Electrochemical Surface Precipitation and Polymorphism of CaCO3

The inhibition effect of three organic additives on the precipitation and polymorphism of CaCO₃ deposited on gold surfaces was investigated using electrochemical and microscopic techniques. Additives, two polyacrylic acid (PAA) polymers with different molecular weights (Mw 2100, Mw 30,000), and 1,2,4,5‐benzenetetracarboxylic acid (BTCA), were either added to the solution before or during deposition. In the presence of 100 ppm of one of the three additives in solution, almost no scale was observed on the surface for at least 24 hours. In the presence of lower concentrations of PAA Mw 2100, only distorted calcite crystals were obtained while with PAA Mw 30,000 the polymorph was spherical vaterite. A mixture of calcite and vaterite was observed with the BTCA additive. Addition of the polymers inhibits further nucleation and growth even if added after partial deposition of CaCO₃ while BTCA has no effect once nucleation has started. The results indicate that the inhibit ion effect of the PAA polymers is due to adsorption on the electrode surface while the effect of BTCA is related to chelation of calcium ions in solution.     

Properties and Performance of Cation-Doped Ceria Electrolyte Materials in Solid Oxide Fuel Cell Applications

Cation-doped CeO₂ electrolyte has been evaluated in single-cell and short-stack tests in solid oxide fuel cell environments and applications. These results, along with conductivity measurements, indicate that an ionic transference number of ∼0.75 can be expected at 800°C. Single cells have shown a power density >350 mW/cm². Multicell stacks have demonstrated a peak performance of >100 mW/cm² at 700°C using metallic separators.     

Influence of Lanthanum on Fluorescence Properties of Ag-BaO Thin Films

Ag-BaO thin films doped with lanthanum were prepared by vacuum deposition. Compared with the normal Ag-BaO thin film, there is almost no change with the shape and the peak site of the fluorescence spectrum; however, fluores-cence emission strength of the whole observation band(325 -600 nm)increases about 40%, and the increase of short wavelength range is more remarkable than that of long wavelength range, which we named “blue-stronger“ phenomenon. Analytic results show that, with the forming of intermetallic compounds between silver and lanthanum, the 4f-state energy levels lie just below the Fermi level within 5 eV. It is the energy exchange between the 4f energy levels and the conduction band that causes the increase effect of fluorescence emission, and it is the optical absorption cross section of 4f electron, which increases with the increase of energy of incidence photon, that gives rise to the “blue-stronger“ phenomenon.     

Alternating,all-trans polyenynes: Model compounds for poly(diacetylene)s with defined conjugation length

The syntheses of polyenynes as model compounds for poly(diacetylene)s (PDAs) are described. Variation of properties (UV–VIS, Raman, NMR and bond geometries) as a function of the chain length was investigated. After extrapolation to infinite chain length these data were compared to those for PDAs. From UV–VIS spectra a value of λ = 551 nm (2.25 eV) was calculated corresponding to the electronic transition of a single polyenyne chain. This energy is located at the low energy end of a yellow PDA solution spectrum. From Raman scattering v_(C?C) = 2108–2128 cm^?1 and v_(C?C) = 1505–1532 cm^?1 were calculated after extrapolation. Similarly sp-C¹³C NMR data yielded a shift of δ = 100 ppm. These data are almost identical to data known for yellow PDA solutions. Bond geometries are almost identical to those of poly(diacetylene)s and theoretical data.     

Electronic and optical analysis of high-efficiency photovoltaic materials based on a GaN semiconductor

An ab initio study using the local spin density approximation of the electronic and optical properties of materials where Cr transition metal substitutes for N in the GaN host semiconductor with an atomic concentration of 1.56% is presented. This material, characterized by an isolated and partially filled intermediate band, is a candidate for high-efficiency solar cells. The atomic and orbital composition of this band has been analyzed showing that is mainly made up of a t-group orbital of the transition metal. The absorption coefficient theoretical results show a sub-gap absorption with respect to the host semiconductor which could lead to an increase in solar conversion efficiency.