二十面体AlPdMn准晶近似相的电子结构研究

基于二十面体AlPdMn准晶近似相的Quandt-Elser结构模型,使用VASP第一性原理计算程序包,计算了二十面体AlPdMn准晶近似相的电子态密度NE和电荷密度.计算结果表明,i-AlPdMn准晶近似相的DOS曲线上,在Fermi能EF附近形成了一个宽度约为1 eV的很深的赝能隙;Mn的d峰被宽化,并出现在能量较低的位置上;价电子被局域在Al—Mn,Al—Pd,Al—Al,Mn—Pd之间的中间区域,具有共价键的特征,且Al—Mn间的共价键最强.赝能隙的形成和化合键的共价键特征可以很好地解释i-AlPdMn准晶和准晶近似相的特殊物理性质.     

测量温度场分布的激光散斑照相计量术

本文讨论了激光散斑照相术在测量密度(或温度)扬中的应用。提出了激光散斑——纹影干涉仪的光学系统,可在同一瞬时得到一张散斑图和一张差分干涉图。对沿竖直加热平板自然对流的温度边界层进行了定量地测量。从散斑图和从干涉图中获得的实验结果符合极好。为了说明本方法的应用范围,对一个非稳定的波动甚大的本申灯火焰进行了测量。实验结果表示,激光散斑照相术更适于研究湍流场,因为干涉术在这种情况下已失去其定量计量的作用。     

Sulfonated carbon materials with hydrophilic and lipophilic properties

Two acidic carbon materials （H-PRC and HS-C） were used as catalysts for the condensation reaction of methanol with formaldehyde to produce dimethoxymethane （DMM） in aqueous solution （hydrophilic system） and for the etherification of isopentene with methanol to produce tert amyl methyl ether （TAME） in toluene solution （lipophilic system）. Microcalorimetric adsorptions of water and benzene showed that the HS-C was highly hydrophilic without the lipophilicity, while the H-PRC exhibited both the hydrophilicity and lipophilicity. Thus, the HS-C was well dispersed in aqueous solution and difficult to separate from it. On the other hand, the H-PRC was highly active, more active than the acidic resin （D008） and sulfuric acid, for the synthesis of DMM in aqueous solution. The H-PRC was also highly active, more active than the HS-C, for the etherification of isopentene with methanol to produce TAME in toluene solution, probably owing to its amphiphilic surface property as well as its strong surface acidity as measured by the microcalorirnetric adsorption of NH3.     

Selective Oxidation of Propylene to Acetone over Supported Vanadia Catalysts

A 10%V₂O₅/TiO₂ catalyst showed a pronounced catalytic activity for the selective oxidation of propylene to acetone and the formation of isopropoxy species from the adsorption of propylene was found to be the rate-limiting step.     

Theoretical study of the separation mechanism of ionizable compounds in capillary electrochromatography

The migration mechanism of ionizable compounds in capillary electrochromatography (CEC) is more complicated than in high perfomance liquid chromatography (HPLC) due to the involvement of electrophoresis and the second chemical equilibrium. The separation mcchanism of ionizable compounds in CEC has been studied theoretically. The electrochromatographic capacity factors of ions (k’) in CEC and in the pressurized CEC are derived by phenomenologicul approach. The influence of pH, voltage, pressure onk’ is discussed. In addition, thek’ of weak acid and weak base are derivcd base on acid-base equilibrium and the influence of pH onk’ is studied theoretically. Project suppoted by the Excellent Young Scientist Award from the National Natural Science Foundation of China and the Natural Science Foundation of Lioanning Province.     

Compact all-optical switches based on photon-induced suppression of mode interference

An optically activated optical switch based on suppression of mode interference (SMI) is presented. The imaging properties of multi-mode interference (MMI) section in the switch with Y-branch can be modified by a controlling light injection. The switch was simulated by finite difference beam propagation method(FD-BPM) and fabricated on GaAIAs/GaAs epitaxial materials. At the wavelength of 1.31 μm, the primary experiment showed an extinction ratio of about 8 dB with controlling light power density of 73.5W/mm2.     

Self-imaging effect in photonic crystal multimode waveguides exhibiting no band gaps

The properties of the propagating field in multimode photonic crystal waveguides (PCWs) exhibiting no photonic band gaps (PBGs) are investigated. The transmission spectrum shows that the input field can be guided with high efficiency, and resemble index-guided modes owing to the combination of total internal reflection (TIR) and distributed Bragg reflection (DBR). Self-imaging effect happens and the filling fraction determines the beating lengths. The rows of air holes decide DBR coming from the mirrors on both sides of the guiding region, which governs the transmission spectrum. It provides a new way to realize the components for both polarizations by combining PBG and TIR effects in PCWs.     

高分散费-托合成铁/活性炭催化剂的研究Ⅲ.碳化性质

使用原位穆斯堡尔谱考察了具有不同担载量的Fe/AC以及Fe-K/AC和Fe-Mn/AC催化剂在300℃合成气(H_2/CO=2)中的碳化行为。发现在活性炭载体上铁的担载量(或分散度)制约着碳化时生成的碳化铁的种类。铁的粒径很小(～30A)时生成ε’-Fe_(2·2)C碳化铁,铁的粒径在70A左右可生成ε-Fe_2C碳化铁,而大粒子铁(>200A)和体相铁则生成x-Fe_5C_2碳化铁,Fe-K/AC和Fe-Mn/AC催化剂在碳化时生成的碳化铁种类仍受铁的粒径制约,助剂K和Mn不影响生成的碳化铁的种类,但Mn可延缓铁的碳化。     

基于小波变换的多组分药物计算光度分析法

本文将小波变换与主成分回归法相结合，提出一种新的多组分药物计算光度分析方法。通过有效去除原始数据中所含的噪声，提高了多组分光度分析计算的准确性和稳定性。将其用于氯霉素、醋酸地塞米松以及尼泊金乙酯药物体系分析，与主成分回归法相比，分析计算结果总平均相对误差由１．４８％下降到０．４６％。     

Catalytic mechanism of 6-phosphogluconate dehydrogenase: a theoretical investigation

Density functional calculations are employed to theoretically explore the mechanism of all elementary reaction steps involved in the catalytic reaction of 6-phosphogluconate dehydrogenase (6PGDH). The model systems we choose for the enzyme contain the essential parts of the cofactor (NADP+), the substrate 6-phosphogluconate (6PG), and some key residues (Lys183 and Glu190) in the active site of sheep liver 6PGDH. The effect of the apoenzyme electrostatic environment on the studied reaction is treated by the self-consistent reaction-field method. Our calculations demonstrate that the first step of the catalytic reaction is the formation of a 3-keto 6PG intermediate, which proceeds through a concerted transition state involving a hydride transfer from 6PG to NADP+, and a proton transfer from 6PG to Lys183. The second step is the elimination of a CO2 molecule from 6-PG, concomitant with a proton transfer from Lys183 to 6-PG. In the final step, a concerted double proton transfer (one from Glu190 to the substrate, another from the substrate to Lys183) results in the final product, the keto form of ribulose 5-phosphate (Ru5P). The rate-limiting step is the formation of a 3-keto 6PG intermediate, with a free energy barrier of 22.7 kcal/mol at room temperature in the protein environment, and all three steps are calculated to be thermodynamically favorable. These results are in good agreement with the general acid/general base mechanism suggested from previous experiments for the 6PGDH reaction.