聚合物纳米容器的研究进展

聚合物纳米容器由于具有许多潜在的用途和优势,近年来为许多研究小组关注.本文简要概述了高稳定性聚合物纳米容器的制备技术和智能型聚合物纳米容器的释放途径及机理。     

β-HMX基PBXs包覆行为的介观模拟

通过耗散粒子动力学方法研究了β-HMX(环四次甲基四硝基胺)基聚合物在室温下的介观结构. 并在此基础上,研究了不同温度时β-HMX与不同聚合物之间的排斥参数及β-HMX基PBXs的介观结构. 结果表明,β-HMX与偏氟乙烯、β-HMX与三氟氯乙烯及偏氟乙烯与三氟氯乙烯结构单元间的相溶性随着温度的升高不断增强. 温度及聚合物的摩尔比在其相互包覆行为中起着重要作用,且存在最佳的温度及摩尔比.     

Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX （X = S,Se, Te）

Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory （DFT）. Using the generalized gradient approximation （GGA） for exchange and correlation in the scheme of Perdew-Wang 1991 （P Wgl ）, the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures Pt are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy （F）, enthedpy （H）, entropy （S）, and the heat capacity （Cv ） are also successfully obtained.     

UF6分子的模型伸缩振动能级的计算

利用一个四参数非线性模型,对处于电子基态下的XY6型分子的X-Y键的伸缩振动进行了描述,并将其应用于计算UF6分子中U-F键的伸缩振动能级.计算中引入的模型Hamilton算符所包含的描述U-F键非谐振动的参数λ和描述U-F键之间的偶极-偶极相互作用参数ε1, ε2由实验值得出,波函数|ψn〉按形式为|n,α〉=|n1〉|n2〉|n3〉|n4〉|n5〉|n6〉的基函数集展开,从而把复杂的Hamilton方程转化为简单的矩阵代数方程.结果显示,该非线性模型能够较好地描述UF6分子的振动( 计算误差在1.0 cm-1之内 ),同时合理地预测了一些至今还未观测到的能级值.     

Adjustable half-skyrmion chains induced by SU(3) spin-orbit coupling in rotating Bose-Einstein condensates

The ground state properties of the rotating Bose-Einstein condensates (BECs) with SU(3) spin-orbit coupling (SOC) in a two-dimensional harmonic trap are studied. The results show that the ferromagnetic and antiferromagnetic systems present three half-skyrmion chains at an angle of 120° to each other along the coupling directions. With the enhancement of isotropic SU(3) SOC strength, the position of the three chains remains unchanged, in which the number of half-skyrmions increases gradually. With the increase of rotation frequency and atomic density-density interaction, the number of half-skyrmions on the three chains and in the regions between two chains increases gradually. The relationships of the total number of half-skyrmions on the three chains with the increase of SU(3) SOC strength, rotation frequency and atomic density-density interaction are also given. In addition, changing the anisotropic SU(3) SOC strength can regulate the number and morphology of the half-skyrmion chains.     

单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算

采用基于密度泛函理论的平面波赝势方法,研究了沿［001］方向单轴应变条件下Fe从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变的临界压力、相变路径、相变势垒以及相变过程中原子磁性的变化.结果发现:单轴应变条件下Fe从α到ε结构的相变路径与以前理论计算模拟给出的静水压力条件下的相变路径明显不同;原子磁矩沿着相变路径突然降低,同时伴随着能量和体积的突然变化,是典型的一阶磁性相转变,表明原子磁性的丧失导致了bcc结构不稳定而向hcp结构转变.对单轴应变下吉布斯自由能的计算表明,相变势垒随着单轴应 关键词： 相变 单轴应变 第一性原理 铁     

Au-Si-Au结点电子输运性质的第一性原理计算

采用密度泛函理论和非平衡格林函数相结合的方法对Au(100)-Si-Au(100) 系统左侧对顶位、右侧对空位的纳米结点的电子输运性质进行了理论模拟计算, 结果得到纳米结点的电导随电极距离(d_z)增大而减小. 在d_z =9.72 Å时, 结点的结合能最低, 结构最稳定, 此时电导为1.227G₀ (G₀=2e²/h), 其电子输运通道主要是Si原子的p_x, p_y和 p_z轨道电子形成的最高占居轨道共振峰; 在外偏压下, 电流-电压曲线表现出线性特征; 随着外加正负电压的增大, 电导略有减小, 且表现出不对称性的变化. 关键词： 硅原子 电子输运 密度泛函理论 非平衡格林函数     

First-Principles Calculations for Structures and Melting Temperature of Si6 Clusters

We investigate the structures and the melting temperature of the Si6 cluster by using the first-principles pseudopotential method in real space and Langevin molecular dynamics. It is shown that the ground structure of the Si6 cluster is a square bipyramid, and the corresponding melting temperature is about 1923 K. In the heating procedure, the structures of the Si6 cluster change from high symmetry structures containing 5-8 bonds, via prolate structures containing 3-4 bonds, to oblate structures containing 1-2 bonds.     

智能型分离膜研究

膜材料的智能化已成为当今分离材料领域发展的一个新方向。本文对智能型分离膜的各种制备方法进行了比较和分析,从其环境敏感特性方面对智能型分离膜的可控机理、可控性能进行了较为详细的综述,并简要介绍了智能型分离膜的表征方法。