β-榄香烯振动光谱的量子化学从头计算

利用G98及GAMESS从头计算程序的RHF／6－31方法,对β－榄香烯的全部振动基频作了计算,并与实测红外光谱做了对比,归属了它们的振动模式,讨论了它们的特征基频,并对理论计算的振动频率进行了标度校正。     

AI-2 Key Enzyme S-Ribosylhomocysteinase from Strain Klebsiella pneumoniae CICC 10011 Producing 2,3-Butanediol

S-Ribosylhomocysteinase(LuxS) is the key enzyme in the synthetic pathway of a quorum sensing autoinducer AI-2. LuxS from a 2,3-butanediol produced strain Klebisella pneumoniae CICC 10011 was cloned and characterized. The luxS gene is composed of 540 bp with 172 amino acids encoded. The Km value for S-ribosylhomo- cysteine(SRH) was (27±1) umol/L, kcat was (0.112±0.004) s-1 and kcat/Km was 4.4×103 L umol-1·s-1 at 25 ℃. LuxS was activated by divalent metal ions, the highest activity was detected with Co2+ form...     

Modelling of multi-bodies in close proximity under water waves——Fluid resonance in narrow gaps

Viscous fluid model and potential flow model with and without artificial damping force(f=-μV,μ the damping coefficient and V the local averaging flow velocity) are employed in this work to investigate the phenomenon of fluid resonance in narrow gaps between multi-bodies in close proximity under water waves.The numerical results are compared with experimental data available in the literature.The comparison demonstrates that both the viscous fluid model and the potential flow model are able to predict the res...     

A novel simulation method to evaluate the collection performance of a monolithic active pixel sensor

A novel simulation method is presented in this paper to evaluate the collection performance of monolithic active pixel sensor (MAPS) devices for minimum ionizing particle tracking. A simplified 3D matrix pixel structure is built using the computer aided design software Sentaurus. The virtual device is then divided into hundreds of parts and an independent customized X photon model is involved in each part to simulate the conditions under ⁵⁵Fe radiation. After data processing and analysis, charge collection efficiency, collection time and diffusion conditions can be estimated in detail. In order to verify the reliability of the method, comparisons are made between the simulations and experiments. Although there are some defects, it can be concluded that the proposed idea is a feasible method for the evaluation of the MAPS collection performance.     

水热法合成ZnS∶Au,Cu超细X射线发光粉

报道了水热法合成的高强度ZnS∶Au,Cu超细X射线发光粉及其光致发光(PL)和X射线激发发光(XEL)的光谱特性。200℃水热处理12h直接合成样品的纳米晶粒约15nm,尺寸分布窄,分散性好,具有纯立方相的类球形结构。氩气保护下1000℃焙烧1h后的样品存在一定的团聚,但团聚后尺寸为1～2μm,为超细X射线发光粉,此时样品为纯六角相的类球形为主的结构。所有样品的PL和XEL光谱均为宽带谱,水热法直接合成样品的XEL强度最强时,样品的Cu/Zn,Au/Cu比值分别为3×10-5和2。在此比值条件下,1000℃焙烧1h样品的XEL发光最强,此时其2个峰值分别位于445和513nm,且与未焙烧前相比强度增强了10倍左右。另外通过比较PL光谱与XEL光谱特性,讨论了PL和XEL光谱的发光机理和其不同的激发机制。     

α，α‘—二氧代烯酮环二硫代缩酮类化合物的特征红外光谱（Ⅲ）

研究了5种α，α‘-二氧代烯酮环二硫代缩酮类化合物的碳基、碳碳双键、碳硫等一些特征红外光谱，尤其着重研究了共轭体系下的各种特征谱带随化学结构而变化的规律。     

高温X-射线衍射法考察分子筛的热稳定性——Ⅰ、硅磷酸铝分子筛(SAPO)

用高温X-射线衍射法考察了四种具有不同孔径SAPO型分子筛的热稳定性。结果表明,具有较大孔径的SAPO-5与SAPO-11在1000℃时骨架仍没有明显破坏,其热稳定性优于具有较小孔径的SAPO-34与SAPO-20;由Zn或Mg杂原子取代SAPO-34骨架上的Si原子后,其热稳定性明显下降;ZSM-5,ALPO_4-5以及SAPO-5三种具有孔径大小相近分子筛的热稳定性依次下降。此外,分子筛在低角区的XRD峰强度对吸附水汽十分敏感。     

LMo（CO）5—TiCl4催化体系对己烯的环化作用

烯烃歧化反应是近年来发现的最引人注目的催化反应之一。我们曾采用Doyle报导的Bu_4NMo(CO)_5Cl-RAlCl_2催化体系由1-十六烯歧化制备15-三十烯。W(CO)_6-TiCl_4是一个光歧化催化体系。我们曾试图用过渡金属氯化物如TiCl_4、ZrCl_4、Cp_2TiCl_2     

纳米TiO_2∶Zn薄膜电极紫外光电特性研究

采用sol-gel法制备了Zn2 掺杂的锐钛矿相纳米TiO2薄膜电极.通过光电流作用谱和电流-电位(I-U)曲线研究了掺杂不同浓度Zn2 的TiO2薄膜电极的光电特性.由光电流作用谱可知,Zn2 的掺杂可显著影响薄膜电极的光电流大小,且掺杂的最佳浓度与薄膜晶粒尺度有关.在320nm单色光照射下,掺杂浓度(摩尔浓度)为0.1%的薄膜电极光电流最大,与未掺杂的本征薄膜电极相比增幅达40%.I-U曲线表明,光照下,随电极电位由正到负逐渐降低,不同掺杂浓度的TiO2薄膜电极中均出现了阳极电流向阴极电流转换的现象,且Zn2 掺杂浓度可影响电极阳极电流的初始电位.另外,无光照的暗态下,各薄膜在负电位区域观察到了相似的随电位降低而迅速增大的阴极暗电流.     

Direct synthesis of propylene carbonate from propylene and carbon dioxide catalyzed by quaternary ammonium heteropolyphosphatotungstate–TBAB system

In this paper,we have developed a highly efficient method for the direct preparation of propylene carbonate from propylene and carbon dioxide(CO2) using quaternary ammonium heteropolyphosphatotungstate–quaternary ammonium halide catalytic system with anhydrous hydrogen peroxide as an oxidant through one-pot two-step process.The effects of the amount of tetrabutylammonium bromide(TBAB),the concentration of hydrogen peroxide and other reaction conditions were investigated.The catalyst system gave an optimum propylene oxide yield(91%) at75°C in oxidation step and the highest propylene carbonate yield(99%) at 140°C and 3.0 MPa in cycloaddition step.Based on the results,a reaction mechanism has been proposed.