酶促开环聚合合成双亲性H型嵌段共聚物及其自组装

通过固定化酶Novozyme435（NV435）催化聚乙二醇（PEG）开环聚合己内酯（CL）得到端基带有羟基的ABA型三嵌段聚合物,用2,2-二氯代乙酰氯将聚合物的端羟基功能化形成H型大分子引发剂,在CuCl／HMTETA体系中引发4-乙烯基吡啶（4VP）进行原子转移自由基聚合反应（ATRP）,得到了具有两亲性的H型五嵌段聚合物（PVP）2-b—PCL-b．PEG-PCL-（PVP）2,用红外光谱（FT IR）,核磁共振（^1H NMR）,凝胶渗透色谱（GPC）对其结构与分子量及其分子量分布进行了表征,结果表明：H型五嵌段聚合物分子量46121g／mol,分子量分布1．30．并利用动态光散射（DLS）和原子力显微镜（AFM）对聚合物在水溶液中的自组装行为进行了研究,H型嵌段聚合物的胶束呈球形结构,平均直径为70nm左右．     

TDDFT Study on the Electronic Excitations and First Hyperpolarizabilities of Mixed-metal Carbonyl Clusters W2Ir2（μ-L）（CO）8（η^5-C5H4Me）2（L = dppe/dppf）

Mixed-metal carbonyl clusters of W2Ir2（CO）10（η^5-C5H4Me）2 1 and W2Ir2（μ-L）（CO）8（η^5-C5H4Me）2 （L = dppe 2, dppf 3） have been studied by TDDFT method focusing on their electronic and nonlinear optical properties. These three clusters exhibit the first static hyperpolarizabilities of medium magnitude （βtot-10×10^-30 esu）. The origin of β is discussed by the new proposed orbital-pair decomposition scheme by Barandes et al. The result suggests that the β values of the two clusters are mainly originated from d-d electron transition within the metal skeleton, and d-p （π＊） electron transition from metals to carbonyls and phenyl. The additional coordination by the electron donor group, ferrocene, makes cluster 3 own much larger β values, and the relatively longer range charge transfer from d orbitals of ferrocene to d orbirals of Ir and W is responsible for the enhanced β values.     

燃烧法制备纳米CdFe2O4及表征

以Fe（NO3）3.9H2O和Cd（NO3）2.4H2O为原料,以柠檬酸为还原剂,采用燃烧法制备了CdFe2O4纳米粉体,用X射线粉末衍射仪（XRD）、透射电子显微镜（TEM）、红外光谱（IR）和振动样品磁强计（VSM）等手段对样品进行了表征,结果表明,样品为尖晶石型铁酸镉纳米粉体,其粒径大约为20—50nm,且具有超顺磁性。     

Charge fluctuations in Au+Au collisions at RHIC energy

A hadron and string cascade model, JPCIAE, together with the corresponding Monte Carlo event generator, has been employed in this paper to investigate further the charge fluctuations in Au+Au collisions at Snn = 130 GeV. The default JPCIAE calculations are in good agreement with PHENIX and STAR data. We found that the thermal predictions for the π gas, the resonance π gas and quark matter deviate, respectively, from the corresponding dynamical simulations from the JPCIAE model. The discrepancies were also found between the π charge fluctuations and the charge fluctuations of all species of hadrons. However the charge fluctuations for "π from ρ and ω decay" and for all the hadrons from resonance decay are close to each other, indicating the correlation between positively and negatively charged hadrons is not sensitive to the species of hadrons. This work shows further that it is questionable to use the charge fluctuations as a signature of QGP.     

过渡金属偶氮苯衍生物二阶非线性光学性质的密度泛函理论研究

采用含时密度泛函理论方法(TDDFT)计算了IB族过渡金属及第5周期的金属杂化偶氮苯生色团的二阶非线性光学极化率。研究了金属杂化偶氮苯生色团的电子激发跃迁。结果表明, 与金属离子络合后的杂化偶氮苯生色团, 二阶非线性光学极化率明显改变, 是金属的推拉电子效应的结果。IB族金属的在原有机偶氮苯共轭体系的电荷转移方向的强拉电子效应, 增大了电荷转移范围, 使二阶非线性光学极化率增大。与Nb络合的杂化生色团, 沿原电荷转移相反的方向拉动电荷, 电荷转移跃迁局限于金属离子附近, 未能产生大的激发跃迁偶极矩, 体系的二阶非线性光学响应因而降低。激发跃迁能量是另一个主要影响因素, 同一类跃迁中, 金属杂化生色团的跃迁能量越低, 其二阶非线性光学响应就越大。络合Rh的生色团与Nb杂化生色团类似, 电荷转移跃迁范围都比较小, 同时由于Rh与羧基结合时几乎垂直羧基平面, 电荷同时沿X, Y方向转移跃迁, 属于二维电荷转移类型。     

三核欠完整立方烷金属原子簇二阶非线性光学性质的理论研究

研究了具有欠完整立方烷构型的过渡金属原子簇分子的二阶非线性光学性质。利用TDDFT方法计算了选取的簇分子及相应模拟构造分子的静态和动态的一阶非线性光学超级化率(ijk);并计算了不同金属、桥原子和配体以及簇芯对该类化合物一阶超级化率的影响。选取其中的一个簇分子为基本模型,分析了该分子的电子结构和分子轨道,在微观水平上阐述了其非线性光学性质的可能起源。认为由过渡金属和硫原子组成的簇芯和与桥原子相连的配体对该类簇合物的二阶非线性光学性质的起决定性的作用。     

Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores

The ground-state dipole moments and second-order nonlinear optical （NLO） properties of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures have been investigated by using the second-order MФller-Plesset （MP2） and density functional theory （DFT） methods with the basis set of 6-31＋G（d）. According to the calculated results, the relationship between the molecular static first hyperpolarizability （βμ） and the directions of electron transition has been summarized. In terms of the sign of βμ, these 1D organic chromophores were classified into two categories： type Ⅰ with negative βμ and type Ⅱ bearing positive βμ. The analyses show that the remarkable difference of the first hyperpolarizabilities between Ⅰ and Ⅱ chromophores is associated mainly with the electrostatic interaction between terminal groups and the transport electrons in excited states. Moreover, different from the popular viewpoint, the obtained results also show that most of this series of 1D D-B-A molecules are more charge-separated in the ground states than in the excited states. As a whole, this theoretical investigation, to some extent, can be considered as a useful reference in designing the NLO chromophores with large first hyperpolarizabilities.     

Structural characteristics of different types of nanoparticles synthesised in mesomorphic metal alkanoates

The class of thermotropic ionic liquid crystals (LCs) of the metal alkanoates possesses a number of unique properties, such as intrinsic ionic conductivity, high dissolving ability and ability to form time-stable mesomorphic glasses. These ionic LCs can be used as nanoreactors for the synthesis and stabilisation of different types of nanoparticles (NPs). Thus, some semiconductors, metals and core/shell NPs were chemically synthesised in the thermotropic ionic liquid crystalline phase (smectic A) of the cadmium octanoate (CdC₈) and of the cobalt octanoate (CoC₈). By applying the scanning electron microscopy, the cadmium and cobalt octanoate composites containing CdS, Au, Ag and core/shell Au/CdS NPs have been studied. NPs’ sizes and dispersion distribution of the NPs’ size in the nanocomposites have been obtained.     

158 A Ge V p-Pb Pb-Pb碰撞中的单奇异和多奇异粒子产生

用描写相对论性核 核碰撞的LUCIAE模型及相应的MonteCarlo事例产生器分析了WA97最近发表的 1 5 8AGeVp Pb和Pb Pb碰撞中单奇异粒子 (Λ ,Λ)和多奇异粒子 (Ξ-,Ξ-,Ω-,Ω-)的多重数和横质量分布 .由于LUCIAE模型包含了弦碎裂微观过程中奇异夸克压低因子随碰撞体系的能量、中心度和质量的增大而增大 ,以及由它导致的相对论性核 核碰撞宏观过程中奇异粒子产额随上述三因素之增而增的物理机制 ;LUCIAE模型计算结果能较好描写WA97实验所揭示的相对论性核 核碰撞中奇异粒子产额随中心度之增而增和奇异粒子增强随奇异夸克数之增而增的实验事实 ,以及单奇异和多奇异粒子的横质量分布 .     

DEPENDENCE OF PHASE TRANSITION ON THE MASS NUMBER OF HOT NUCLEI

The dependence of phase transition,associated with the disassembly of hot nuclei,on the mass number of hot nuclei is investigated.By studying six hot nuclei ranging from ⁵⁶Ni* to ²³⁸U*,we find that in the curves of excitation energy of hot nuclei vs.Thermodynamic temperature T(E*) of ⁶³Cu* and heavier ones there are always two temperature plateaus,but in T(E*) of ⁵⁶Ni the first temperature plateau (at lower excitation energy) shrinks into a kink.