A full spd tight-binding treatment for electronic bands of graphitic tubes

A tight-binding (TB) treatment with the inclusion of d orbitals is applied to the electronic structures of graphitic tubes. The results show that the high angular moment bases in TB scheme are necessary to account the severe curvature effect in ultra-thin single wall carbon nanotubes, especially for properly reproducing the band edge overlap behavior in (5, 0) tube, predicted by the existing ab initio calculations. In the large diameter limit, the participation of two synnmetry-allowed d bases provides a natural replication to the recent measured electronic dispersions of valence band of graphene when the strong anisotropy due to the two-dimensional planar hexagonal sheet structure is dealt with properly. In addition, the detailed relation between the two sets of quantum numbers of screw symmetry and that of zone folding is formulated in appendix. (C) 2008 Elsevier Ltd. All rights reserved.

New type of multimode-interference-type thermo-optic variable optical attenuator

A thermo-optic variable optical attenuator (VOA) based on a Mach-Zehnder interferometer and multimode-interference coupler is fabricated. Not a single-mode but a multimode waveguide is used as the input and output structures of the optical field, which greatly reduces the coupling loss of the VOA with a normal single-mode fiber. The insertion loss of the fabricated VOA is 2.52 to 2.82 dB at the wavelength of 1520 to 1570 nm. The polarization dependent loss is 0.28 to 0.45 dB at the same wavelength range. Its maximum attenuation range is up to 26.3 dB when its power consumption is 369 mW. The response frequency of the fabricated VOA is about 10 kHz. (C) 2004 Society of Photo-Optical Instrumentation Engineers.

云南龙马山黑白仰鼻猴（Rhinopithecus bieti）的食性、生境利用及保护

从 2003 年12 月至2005 年1 月，我在黑白仰鼻猴（Rhinopithecus bieti）分 布区的南端（26.23o N, 99.25o E，海拔2700-3600 m）运用直接观察法与食物遗迹 法收集了龙马山群（大约80 只）的生境利用和食性数据。通过种内及种间比较， 评估该种的食性与栖息地特化程度。 龙马山群春季偏好落叶阔叶树的嫩芽与花；春末夏初偏好竹笋；秋季偏好果 实；冬季偏好壳斗科的种子。全年的食用植物共计27 科52 属97 种，多于中部 和北部猴群利用的种数。与疣猴亚科其他成员的食谱相比，这个数目仍然偏大。 龙马山群的生境利用方式可归纳如下：(1)家域被山脊分割为5 个相对独立 的斑块，斑块之间走廊状况差；(2)进入地图方格（250 m x 250 m）数与观察天 数的关联曲线呈台阶状上升，在120 个观察日前后达到渐近线；(3)年家域面积 约为9.56 km2，个体密度约8.5 只 / km2；(4)冬季与春季生境利用模式相似；(5) 夏季仅充分利用1 个斑块；(6)平均利用海拔高度为3023.75m。 考虑到（1）北端（西藏小昌都）猴群的食用植物种数为20，而中部（云南 维西塔城）是59 种；（2）地衣类的取食时间（树冠或以树冠为主的扫描观察） 在北端是82.1％，而中部是60％；（3）龙马山群具高度生境选择性，全部家域 在针阔混交林范围内。由此可以得出结论，黑白仰鼻猴的食性，以及相应的生境 需求并没有特化。北方猴群当前的食物与生境的‘不寻常’状态，或多或少是无 可奈何的生态适应。 与位于西藏芒康县的米拉卡群比较，龙马山群所受到的人类干扰主要是生境 的破坏与丧失，而米拉卡群面临的主要为偷猎。尽快建立保护区，禁止烧山毁林， 实施巡护制度，杜绝偷猎是龙马山群避免灭绝的唯一出路。

富硅氮化硅薄膜的制备及其发光特性

采用射频磁控反应溅射法制备了氮化硅薄膜。利用X射线衍射谱（XRD）、红外光谱（IR）、能谱（EDS）和光致发光谱（PL）,通过与氮气中和空气中退火薄膜比较,对原沉积薄膜进行了成分与结构和发光特性研究。研究发现原沉积薄膜是部分晶化的富硅氮化硅薄膜,薄膜中晶态氮化硅颗粒的平均粒径为33nm;在氮气中退火后,纳米颗粒增大;在空气中退火后,薄膜被氧化,晶态颗粒消失。在4.67eV的光激发下,原沉积薄膜中观测到7个强的PL峰,其峰位分别为3.39,3.24,3.05,2.82,2.61,2.37和2.11eV。在氮气和空气中退火后,PL峰位和强度有变化。对其光致发光机制进行了探讨,认为硅悬挂键≡Si,氮悬挂键=N,硅错键≡Si-Si≡以及与氧有关的缺陷在富硅氮化硅薄膜高强度荧光发射中起主导作用。

柞蚕林生态系统生物生产力与养分循环模式研究

本文研究了辽东山区不同经营强度下柞蚕林生态系统物质转运和养分循环。在同一个轮伐期内，柞蚕林叶生物量、年净生产量随剪伐年令的增加而增大，直到剪伐后5年呈下降趋势。植被总生物量介于22.23-24.56t·ha~(-1)。其中乔木层、灌木层、草本层各为17.84、2.82、3.17t·ha~(-1)。林地枯枝落叶层总量为3.56-4.37t·ha~(-1)。年净生产量介于8.51-8.92t·ha~(-1)·yr~(-1)。其中乔木层占53.7%、灌木层占16.3%、草本层占29.9%。当食叶强度为0、50%和75%时，年干物质归还总量分别为3.57-3.96、3.38-3.725和3.284-3.609t·ha~(-1)·yr~(-1)。干物质净输出各为0、93.34-117.59和140.02-176.36kg·ha~(-1)·yr~(-1)。干物质积累和分配的分隔模型阐明了系统中干物质现存量和流动量。柞蚕林植被养分积累总量为255.69-292.15kg·ha~(-1)。在乔木层中，叶 > 根桩、树干 > 侧根、多年生枝 > 当年枝、细根。柞叶在衰老过程中，养分浓度急剧下降（40.62-77.78%）。在不同食叶强度下，分别计算了营养元素的回运量、归还量、输出量和存留量、植被养分年吸收总量以及调整前后乔木层各器官的年净吸收量。养分循环的分隔模型阐明了不同经营条件下柞林-柞蚕系统养分的分配和流动特征。

Influence of entrance channels on the formation of superheavy nuclei in massive fusion reactions

Within the framework of the dinuclear system (DNS) model, the production cross sections of superheavy nuclei Hs (Z=108) and Z=112 combined with different reaction systems are analyzed systematically. It is found that the mass asymmetries and the reaction Q values of the projectile target combinations play a very important role on the formation cross sections of the evaporation residues. Both methods to obtain the fusion probability by nucleon transfer by solving a set of microscopically derived master equations along the mass asymmetry degree of freedom (ID) and distinguishing protons and neutrons of fragments (2D) are compared with each other and also with the available experimental data. (C) 2010 Elsevier B.V. All rights reserved.

沈阳西郊污灌区农田铜锌铅污染特征分析

为评价污水灌溉区农田土壤重金属污染状况,采用单因子指数和综合多因子指数法,对沈阳西郊污灌区农田土壤重金属铜锌铅的污染特征进行了研究。结果表明,于洪区宁官、高明、胡孤家和四台子四个样点土壤均受到三种重金属污染,其中宁官点0～10 cm土层铜、锌、铅含量分别达到69.74 mg.kg-1、275.09 mg.kg-1和81.83mg.kg-1,分别是当地土壤背景值的2.82、4.59和3.60倍。各样点土壤有效态铜、锌、铅含量也远高于未受污染地区的平均含量,土壤铜、锌、铅有效态含量占全量的比例分别为4.65%～15.46%、1.36%～3.84%和5.46%～18.86%。说明沈阳西郊污灌区农田土壤重金属污染较严重,必须通过工程、生物及化学措施进行长期的污染治理。

Phase stability and thermophysical properties of neodymium cerium composite oxide

Nd2CexO3+2x (x = 2.25, 2.5, 2.75, 3.0) were synthesized by solid-state reaction, and their phase stabilities and thermophysical properties were investigated. The X-ray diffraction (XRD) results indicated that Nd2CexO3+2x with fluorite structure were stable after long-term annealing at 1673 K. They have higher thermal expansion coefficients (TECs) than yttria-stabilized zirconia (YSZ) which is the typical thermal barrier coating (TBC) material, especially the thermal expansion as a function of temperature is parallel to that of the nickel-based superalloy.

Potential-induced transformation for surfactant aggregates on a metal surface

Surfactant adsorption on metal surfaces has been used to limit the activity of the electrode surface and to stabilize colloidal clusters and nanoparticles in solution, but the adsorption and relative potential-induced structure change of the surfactant were not known. Here, the adsorption of sodium dodecyl sulfate (SDS) on a Au(111) surface under potential control was investigated by in situ scanning tunneling microscopy (STM). The STM images showed that the morphology of SDS on Au(111) was changed from a hemi-cylindrical micellar monolayer to a compact and uniform bilayer through control of the potential. The transition between the hemimicellar monolayer and the compact bilayer is not reversed after a period of time. The model of potential-induced transformation for SDS aggregates on Au(111) was established. (C) 2001 Elsevier Science B.V. All rights reserved.

A study of dimethylferrocene diffusion and electrode kinetics using microelectrode voltammetry in poly(ethylene glycol) solvent

The heterogeneous electron transfer rate constant (k(s)) of dimethylferrocene (DMFc) was estimated using cyclic voltammetric peak potential separations taken typically in a mixed diffusion geometry regime in a polyelectrolyte, and the diffusion coefficient (D) of DMFc was obtained using a steady-state voltammogram. The heterogeneous electron transfer rate constant and diffusion coefficient are both smaller by about 100-fold in the polymeric solvent than in the monomeric solvent. The results are in agreement with the difference of longitudinal dielectric relaxation time (tau(L)) in the two kinds of solvents, poly(ethylene glycol) (PEG) and CH3CN, indicating that k(s) varies inversely with tau(L); k(s), is proportional to D of DMFc. Both D and k(s) of DMFc in PEG containing different supporting electrolytes and at different temperatures have been estimated. These results show that D and k(s) of DMFc increase with increasing temperature in the polyelectrolyte, whereas they vary only slightly with changing the supporting electrolyte.

栉孔扇贝CfLITAF基因的克隆与表达分析

关于无脊椎动物中是否存在细胞因子一直都存在着异议。从细胞因子本身入手，运用细胞生物学和免疫学手段，已经在软体动物、节肢动物和棘皮动物等无脊椎动物中证实了高等动物细胞因子样活性物质的存在，然而利用分子生物学手段至今没有得到任何核苷酸或蛋白序列信息，而从与细胞因子相关的分子如调控其表达的转录因子入手来研究无脊椎动物中的细胞因子样物质的存在，或许会得到意想不到的惊喜。 最近从人的单核细胞系THP-1中分离纯化出一种新型的转录因子，它可以被LPS诱导表达，产生的蛋白在TNF-α的表达过程中起着非常重要的作用，因而命名为LPS-induced TNF-α factor（LITAF）。随后该基因在小鼠和鸡中也被克隆分离出来，其编码的蛋白已经证实在TNF-α的表达过程中起着不可或缺的作用。迄今为止，在无脊椎动物中还没有相关同源基因的报道。 本研究采用大规模EST测序方法，结合锚定PCR技术从栉孔扇贝体内克隆到了高等动物LITAF基因的同源基因CfLITAF的全长cDNA序列。该cDNA全长为1240bp，其中5' 非编码区（UTR）为112 bp；开放阅读框（Open Reading Frame, ORF）包括450 bp，编码149个氨基酸残基，该多肽的理论分子量为16.08 kDa，等电点为6.77；3' UTR为678bp，包含一个poly A尾巴。SMART结构域预测发现CfLITAF蛋白含有一个保守的LITAF结构域。实时定量PCR检测CfLITAF基因在栉孔扇贝主要免疫器官中的表达分布情况，发现在所检测的六种组织血细胞、外套膜、肌肉、心、腮、性腺中均能检测到CfLITAF基因转录本的不同丰度的表达。血淋巴和肌肉中的表达量相差不大，而在心、外套膜、腮和性腺中的表达量要高于血淋巴和肌肉中的表达量，分别是血中表达量的2.45、2.82、9.23和24.93倍。 为了验证其表达量是否会受到LPS的诱导，利用QRT-PCR（quantitative real time PCR）检测了CfLITAF基因在受到LPS和PGN刺激后在血细胞中的表达规律。结果如下：在LPS刺激后3h，CfLITAF的表达量显著上调，达到了原初水平的1.5倍，随着时间的延长，其表达量逐渐恢复到刺激前水平；在用PGN刺激血细胞后的9个小时内均没有检测到CfLITAF基因mRNA表达量的显著变化。实验中所用血细胞为同一批原代培养的栉孔扇贝血淋巴细胞，细胞活力通过台盼蓝拒染实验测定。 CfLITAF基因的克隆与表达分析，不仅为进一步认识栉孔扇贝的免疫防御机制提供了实验参考，更重要的是为无脊椎动物中细胞因子样物质的研究提供了一个分子水平上的线索，为无脊椎动物中细胞因子样物质的研究奠定了理论基础。

高温高压下H2O-CH4体系PVTx性质的分子动力学模拟研究

Geological fluids are important components in the earth system. To study thephysical chemistry properties and the evolution of fluid system turns out to be one of the most challenging issues in geosciences. Besides the conventional experimental approaches and theoretical or semi-theoretical modeling, molecular level computer simulation(MLCS) emerges as an alternative tool to quantificationally study the physico-chemical properties of fluid under extreme conditions in order to find out the characteristics and interaction of geological fluids in and around earth. Based on our previous study of the intermolecular potential for pure H2O and thestrict evaluation of the competitive potential models for pure CH4 and the ab initio fitting potential surface across H2O-CH4 molecules in this study, we carried out more than two thousand molecular dynamics simulations for the PVTx properties of pure CH4 and the H2O-CH4 mixtures. Comparison of 1941 simulations with experimental PVT data for pure CH4 shows an average deviation of 0.96% and a maximum deviation of 2.82%. The comparison of the results of 519 simulations of the mixtures with the experimental measurements reveals that the PVTx properties of the H2O-CH4 mixtures generally agree with the extensive experimental data with an average deviation of 0.83% and 4% in maximum, which is equivalent to the experimental uncertainty. Moreover, the maximum deviation between the experimental data and the simulation results decreases to about 2% as temperature and pressure increase,indicating that the high accuracy of the simulation is well retained in the high temperature and pressure region. After the validation of the simulation method and the intermolecular potential models, we systematically simulated the PVTx properties of this binary system from 673 K and 0.05 GPa to 2573 K and 10 GPa. In order to integrate all the simulation results and the experimental data for the calculation of thermodynamic properties, an equation of state (EOS) is developed for the H2O-CH4 system covering 673 to 2573 K and 0.01 to 10 GPa. Isochores for compositions < 4 mol% CH4 up to 773 K and 600 MPa are also determined in this thesis.

聚硅氯化铝铁（PSAFC）絮凝剂的形态分析

通过对聚硅氯化铝铁水解共聚物的合成制备及水解共聚过程PH变化的研究，对铝铁共物的化学形态、二氧化硅的加入和碱化度B对铝铁共聚物的影响进行了研究和讨论；并应用Ferron配合逐时比色法对聚合物中铁的形态进行了表征，为深入研究聚硅氯化铝铁铁奠定了理论基础。