Atomic phase diagram

Based on the Thomas-Fermi-Dirac-Cheng model, atomic phase diagram or electron density versus atomic radius diagram describing the interaction properties of atoms of different kinds in equilibrium state is developed. Atomic phase diagram is established based on the two-atoms model. Besides atomic radius, electron density and continuity condition for electron density on interfaces between atoms, the lever law of atomic phase diagram involving other physical parameters is taken into account, such as the binding energy, for the sake of simplicity.     

SEM analysis of the changes of carbon layer structure of mesocarbon microbeads heat-treated at different temperatures

Mesocarbon microbeads (MCMB) with narrow size distribution, excellent sphericity and no obvious conglutination have been prepared with a coal tar pitch containing quinoline insolubles (QI) as the raw material. Optical microscopy and scanning electron microscopy (SEM) are used to examine the structure of the MCMB. It has been found that SEM technique shows the structural information of MCMB clearly in the form of micrographs even when the structure of MCMB is complex, while the optical technique is useful for analysis of the regular structure of the mesophase spheres but cannot be effectively used to analyze either the complex structure of the green MCMB or the structures of the further heat-treated ones at different temperatures. According to the characteristics of the carbon layers, the structures of the as-prepared MCMB in the present experiment could be classified as (I) Parallel Layer type structure and (2) Bent Layer type structure with the carbon layers gathering at one or two points in the MCMB. In the experiments, SEM is also utilized to investigate the structures of MCMB that are heat-treated at different temperatures. It has been found that the MCMB without any further heat-treatment show no layered-carbons, while the ones heat-treated at temperaturehigher than 1000℃ exhibit obvious layered carbons across their sections. When increasing the heat-treatment temperature, the carbon layers become thinner and flatter.     

Ionospheric eclipse factor method (IEFM) for determining the ionospheric delay using GPS data

By establishing the ionospheric eclipse factor (IEF) λ of the ionospheric pierce point (IPP) and its ionospheric influence factor (IFF) λ, and combining λ, λ with t of IPP, a new method of modeling high-precision ionospheric delay using GPS data-ionospheric eclipse factor method (IEFM)-is presented in this paper. The IEFM can effectively select the proper ionospheric models to model the total electron content (TEC) with different changes corresponding to annual, seasonal and diurnal variations. Initial experimental results show that the correction precision of ionospheric delay modeled by the IEFM seems to be close to that of using L3 GPS observations to directly correct the corresponding ionospheric delay.     

超声处理污泥加速喹啉的生物降解

采用超声波处理活性污泥,利用其释放出的有机质作为电子供体.摇瓶实验表明,喹啉的生物降解速率与处理或未处理的污泥量成正比,将25%未处理污泥和75%处理过的污泥混合用于降解喹啉时,喹啉的降解速率最快.在此过程中,处理的污泥主要起着电子供体的作用,而未处理的污泥主要起着生物催化剂的作用.对喹啉生物降解过程进行电子平衡计算,结果表明,18 m L处理污泥的上清液作为电子供体相当于3.65 mmol/L草酸的作用.     

油酸钠在锡石(211)表面吸附的量子化学研究

通过密度泛函理论计算研究了油酸钠在锡石(211)表面上的吸附机理.通过模拟XRD图谱与实测XRD图谱验证了建立的锡石晶胞结构的合理性.收敛性测试结果表明,当锡石(211)表面结构厚度超过5.437×10^-10m,真空层深度大于10×10^-10m时,表面结构趋于稳定.吸附能计算显示H₂O和OH^-可以自发地吸附在(211)表面上,然而OL^-在(211)表面上的吸附能最低,可以取代被吸附的H₂O和OH^-.Mulliken电荷布局计算和差分电子密度分析表明,反应过程中油酸羧基中的两个O原子与锡石表面裸露的Sn原子之间通过化学键形成化学吸附,其中单键O与Sn原子形成的化学键键强更大.     

Pherbina mediterranea: immature stages,biology, phenology and distribution (Diptera: Sciomyzidae)

The egg, three larval instars, and puparium of Pherbina mediterranea are described. The duration of the various immature stages indicates that this specis is univoltine and spends the winter as quiescent larvae. The biology, phenology and geographical distribution are presented. The main features of the larvae are illustrated with scanning electron micrographs. A key to the adults of genus Pherbina is given.     

电子关联对聚乙炔中双激子湮灭过程的影响

在SSH哈密顿基础上引进弱电子关联,对反式聚乙炔链中双激子的湮灭过程实施了分子动力学模拟.电子关联的引入延缓了链中激子的湮灭过程,关联强度U=0eV时,激子的湮灭时间约在t=84fs,计入四个近邻格点上的弱电子关联作用,湮灭时间明显减慢,约为t>100fs.随着弱关联强度的增加,湮灭时间逐渐延长.计算结果表明,在计算有机材料激子快速响应过程中计入电子关联是十分必要的.     

Alternative synthetic route for the heterometallic CO-releasing [Sb@Rh12(CO)27]3− icosahedral carbonyl cluster and synthesis of its new unsaturated [Sb@Rh12(CO)24]4− and dimeric [{Sb@Rh12Sb(CO)25}2Rh(CO)2PPh3]7− derivatives

The evolution of the optical absorption spectrum of bimetallic Ag-Au monolayer-protected clusters (MPC) obtained by progressively doping Ag into the experimentally known structure of Au133(SR)52 was predicted via rigorous time-dependent density-functional theory (TDDFT) calculations. In addition to monometallic Au133(SR)52 and Ag133(SR)52 species, 5 different (Ag-Au)133(SR)52 homotops were considered with varying Ag content and site positioning, and their electronic structure and optical response were analyzed in terms of Projected Density Of States (PDOS), the induced or transition electron density, and Transition Component Maps (TCM) at selected excitation energies. It was found that Ag doping led to the effects rather different from those encountered in bare metal clusters. And it was also observed that Ag doping could produce structured spectral features, especially in the 3–4 eV range but also in the optical region if Ag atoms were located in the sub-staple region, as rationalized by the accompanying electronic analysis. Additionally, Au doping into the staples of Ag-rich MPC also gave rise to a more homogeneous induced electron density. These findings show the great sensitivity of the electronic response of MPC nanoalloy systems to the exact location of the alloying sites.     

NaCl和KCl溶液康普顿散射的影响因素

自康普顿散射提出以来,其理论研究和应用研究一直是国内外的热点。基于NaCl和KCl溶液的康普顿散射,通过一定的近似处理,从理论上分析适合这两种溶液的康普顿散射光子数与溶液浓度之间的关系表达式;然后,通过康普顿散射实验验证康普顿散射的理论和实验研究。为了从更微观的角度来把握NaCl和KCl溶液康普顿散射的机理,笔者立足于密度泛函理论对NaCl与KCl溶液的电子结构作了深入分析,得出结论:除质量密度、散射衰减因子以及溶液的浓度外,电子数密度和电子受到的束缚也对康普顿散射光子数有影响,其中,电子数密度是影响NaCl与KCl溶液康普顿散射光子数的主要因素。     

不同电子供体对厌氧系统生物脱氮效率及微生物群落分布状态的影响

在厌氧条件下,分别以葡萄糖、甲醇和邻苯二甲酸氢钾作为电子供体对NO3--N进行厌氧反硝化实验,每种电子供体设定两个C/N比,分别为4∶1和10∶1.实验结果表明:在2种C/N比情况下,葡萄糖与甲醇作为电子供体时,总氮的去除速率一致,且都比邻苯二甲酸氢钾作为电子供体时要快.当C/N=4时,总氮的去除速率要快71%,而当C/N=10时,总氮的去除速率的差距只有7%.不同有机物作为反硝化的电子供体时,活性污泥样本中的微生物菌落检出情况表现出3个反应体系中具有各自优势的厌氧菌群、硝化及反硝化菌群明显特征.该微生物群落的分布特点反映出不同有机物作为电子供体时反应系统状态的差异性.