在“高聚物的结构与性能”课程中讲透高聚物的特点

通过对高分子链的柔性、聚合物独有的熵弹性、显著的粘弹性、特有的描述链段运动的WLF方程,可能实现的大尺寸取向和小尺寸解取向、银纹、单链凝聚态、折叠链片晶和伸直链晶体、分子量的多分散性、高分子溶液特性和高聚物熔体的弹性行为等的讨论,希望能突出“高聚物的结构与性能”课程中高聚物的特点。     

Ab initio study of the structure of 2,2-difluoroethanal in the ground and lowest excited triplet electronic states

The molecular structure of 2,2-difluoroethanal (DFE) in the ground (S₀) and lowest excited triplet (T_i) electronic states was investigated byab initio quantum-chemical methods. In the S₀ state, the DFE molecule exists as the only stablecis conformer. The T_i↓S₀ electronic excitation is accompanied by the rotation of the top and the deviation of the carbonyl fragment from planarity. For the DFE molecule in the T_i state, six minima corresponding to three pairs of enantiomers were found on the potential energy surface. Based on this potential energy surface, the problems on torsion and inversion nuclear motions were solved in the one- and two-dimensional approximations, and the interaction between these motions was revealed. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 989–995, June, 2000.     

Effects of an anisotropic parabolic potential and Coulomb’s impurity potential on the energy characteristics of asymmetrical semi-exponential CsI quantum wells

Because of its unique optoelectronic properties,people have studied the characteristics of polarons in various quantum well(QW)models.Among them,the asymmetrical semiexponential QW(ASEQW)is a new model for studying the structure of QWs in recent years.It is of great significance to study the influences of the impurity and anisotropic parabolic confinement potential(APCP)on the crystal’s properties,because some of the impurities,usually regarded as Coulomb’s impurity potential(CIP),will exist in the crystal more or less,and the APCP has flexible adjustment parameters.However,the energy characteristics of the ASEQW under the combined actions of impurities and APCP have not been studied,which is the motivation of this paper.Using the linear combination operation and Lee-Low-Pines unitary transformation methods,we investigate the vibrational frequency and the ground state energy of the strong coupling polaron in an ASEQW with the influences of the CIP at the origin of coordinates and APCP,and make a comparison between our results and previous literature’s.Our numerical results about the energy properties in the ASEQW influenced by the CIP and APCP may have important significances for experimental design and device preparation.     

基于加速度响应控制时MTMD的地震特性

研究了由多个刚度和阻尼保持为常量且频率呈线性分布的TMD形成的MTMD的地震特性。基于虚拟激励法和Kanai Tajimi及Clough Penzien地震谱 ,建立了结构 MTMD系统的加速度传递函数 ,进而导出了设置MTMD时结构的加速度动力放大系数 (ADMF)明确表达式。于是MTMD的优化准则选择为 :结构最大加速度动力放大系数的最小值的最小化 [Min .Min .Max .ADMF]。通过最优搜寻得MTMD的最优频率间隔、平均阻尼比、调谐频率比和相应的控制有效性指标。选择结构受控频率与地震卓越频率比的不同取值 ,研究地震卓越频率对MTMD最优参数及有效性的影响     

电气线路互联系统线缆抗高空核电磁脉冲耦合效应

高空核电磁脉冲（HEMP）对电子设备的耦合途径主要有两方面：一方面是通过装备（产品）上的天线耦合通道进入到电子系统内的“前门耦合”方式;另一方面则是“后门耦合”,即通过装备（产品）上的壳体、电源线、电缆、机箱的缝隙、孔洞等途径进行耦合。主要研究电气线路互联系统(EWIS)线缆抗高空核电磁脉冲耦合效应,通过研究HEMP干扰的特征、能量分布,搭建HEMP数学模型,采用控制变量法,改变EWIS线缆类型、离地高度等要素,通过在CST上建立仿真模型以及开展试验,分析HEMP对电子设备造成的影响程度,得到HEMP耦合效应的一般性结论与规律。     

THE STUDY OF 2-CHLORO-5,5-DIMETHYL-2-OXO-1,3,2-DIOXAPHOSPHORINANE IN SOLUTIONS BY MOLECULAR DYNAMICS METHODS USING IR AND RAMAN SPECTROSCOPY

Abstract

2-Chloro-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorinane has been studied in CCl₄, CHCl₃ and CD₃CN solutions by IR and Raman line shape analysis. Equilibrium process of dimerization and ring conversion in CCl₄ solutions have been considered. On the contrary to the commonly expected dominance of the conformer with the equatorial oriented P[dbnd]O bond for 2-halo-2-oxo-1,3,2-dioxaphosphorinanes, it was found that for the 2-chloro derivative both conformers are nearly equally distributed. It has been shown that the interactions induced absorption is an important mechanism of relaxation in the studied compound and this mechanism gives significant contribution to the total IR band broadening, while the interaction induced light scattering is negligible. The obtained results show that the molecular dynamics method can be useful in studying cyclic compounds in solutions.     

Phase transitions and molecular motions in [Cd(H2O)6](BF4)2 studied by DSC, H and F NMR and FT-MIR

Two solid phase transitions of [Cd(H₂O)₆](BF₄)₂ occurring on heating at T_C2=183.3 K and T_C1=325.3 K, with 2 K and 5 K hysteresis, respectively, were detected by differential scanning calorimetry (DSC). High value of entropy changes indicated large orientational disorder of the high temperature and intermediate phase. Nuclear magnetic resonance (¹H NMR and ¹⁹F NMR) relaxation measurements revealed that the phase transitions at T_C1 and T_C2 were associated with a drastic and small change, respectively, of the both spin-lattice relaxation times: T₁(¹H) and T₁(¹⁹F). These relaxation processes were connected with the “tumbling” motions of the [Cd(H₂O)₆]²⁺, reorientational motions of the H₂O ligands, and with the iso- and anisotropic reorientation of the BF₄⁻ anions. The cross-relaxation effect was observed in phase III. The line width and the second moment of the ¹H and ¹⁹F NMR line measurements revealed that the H₂O reorientate in all three phases of the title compound. On heating the onset of the reorientation of 3 H₂O in the [Cd(H₂O)₆]⁺², around the three-fold symmetry axis of these octahedron, causes the isotropic reorientation of the whole cation. The BF₄⁻ reorientate isotropically in the phases I and II, but in the phase III they perform slow reorientation only about three- or two-fold axes. A small distortion in the structure of BF₄⁻ as well as of [Cd(H₂O)₆]²⁺ is postulated. The temperature dependence of the bandwidth of the O-H stretching mode measured by Fourier transform middle infrared spectroscopy (FT-MIR) indicated that the activation energy for the reorientation of the H₂O did not change much at the T_C2 phase transition.     

Establishment of hybrid-derived offspring populations in the Ohomopterus ground beetles through unidirectional hybridization

An approach to deduce the mechanism of stabilization of the hybrid-derived populations in the Ohomopterus ground beetles has been made by comparative studies on the phylogenetic trees of the mitochondrial and nuclear DNA. A phylogenetic tree based on the internal transcribed spacer (ITS) of nuclear ribosomal gene roughly reflects the relations of morphological species group, while mitochondrial NADH dehydrogenase subunit 5 (ND5) gene shows a considerable different topology on the tree; there exist several geographically-linked lineages, most of which consist of more than one species. These results suggest that the replacement of mitochondria has occurred widely in the Ohomopterus species. In most cases, hybridization is unidirectional, i.e., the species A (♂) hybridized with another species B (♀) and not vice versa, with accompanied replacement of mitochondria of A by those of B. The results also suggest that partial or complete occupation of the distribution territory by a hybrid-derived morphological species. The morphological appearance of the resultant hybrid-derivatives are recognized as that of the original species A. Emergence of a morphological new species from a hybrid-derived population has been exemplified.     

孤立的Eu2+在立方晶场中基态能级的分裂

用量子力学微扰论方法计算了Eu^2 在立方晶场中基态能级分裂的一级修正，并给出了相应能级的零级近似波矢。     

极性晶体外表面电子的量子像势及其极化子的基态能量

本从与真空接触的存在二支声子的半无限极性晶体表面附近极化子的哈密顿算符入手，应用二支模型理论，分别对GaAs和ZnO两种材料计算了外表面电子的量子像势及其极化子的基态能量，计算结果表明，利用二支模型理论求出的外表面极化子的基态能量与利用一支模型理论求出的外表在面极化子的基态能量相差较大，对GaAs，误差约为31.1%, 对ZnO，误差约为14.8%。