Ferromagnetic Properties of Bond-Dilution and Random Positive or Negative Uniaxial Anisotropy Blume-Capel Model

We study the ferromagnetic properties of spin-1 system, which is considered in the frame of the bond dilution and random positive or negative anisotropy Blume-Capel model in the effective field theory and a cutting approximation. The investigation of phase diagrams displays some rich properties of the trajectory of tricritical point, reentrant henomena at low temperatures. Under certain both bond concentrations and random negative anisotropy, there are new transition lines of double tricritical points. So special emphasis is placed on the influence of the bond dilution and random anisotropy on phase diagrams. The magnetizations of the system are also discussed. Some results have not been evealed in previous reports.     

化学位移各向导性对半整数自旋四极核的2D NMR章动的影响

考察了化学位移各向异性对半整数自旋四极核2D NMR章动的影响.用数值方法对2D NMR章动实验的演化期的Hamiltonian矩阵进行对角化,然后用帐篷法进行粉末平均,获得了自旋为I=3/2、5/2、7/2和9/2的四极核在不同化学位移各向异性下的2D NMR章动谱.实验结果与理论计算符合较好.     

SYNTHESIS OF LIQUID CRYSTALLINE POLYACRYLATES WITH THIOESTER AS BRIDGE-BOND

A new series of acrylates with the same mesogens containing thioester as bridge-bondwere synthesized, and the acrylates were characterized by H~1 NMR, IR and MS. Thepolymers were obtained by radical polymerization using AIBN as initiator. The monomersand polymers exhibit thermotropic-enantiotropic liquid crystalline behavior.     

电视用液晶材料的研究进展

液晶电视由于其优异的显示性能将会越来越受到青睐。本文简要综述了近年来电视用液晶材料的研究进展,归纳总结了这些液晶材料的合成方法及其热性能、介电各向异性、双折射率、粘度等特性。     

Parameterization of peptide 13C carbonyl chemical shielding anisotropy in molecular dynamics simulations.

NMR chemical shielding anisotropy (CSA) relaxation is an important tool in the study of dynamical processes in proteins and nucleic acids in solution. Herein, we investigate how dynamical variations in local geometry affect the chemical shielding anisotropy relaxation of the carbonyl carbon nucleus, using the following protocol: 1) Using density functional theory, the carbonyl (13)C' CSA is computed for 103 conformations of the model peptide group N-methylacetamide (NMA). 2) The variations in computed (13)C' CSA parameters are fitted against quadratic hypersurfaces containing cross terms between the variables. 3) The predictive quality of the CSA hypersurfaces is validated by comparing the predicted and de novo calculated (13)C' CSAs for 20 molecular dynamics snapshots. 4) The CSA fluctuations and their autocorrelation and cross correlation functions due to bond-length and bond-angle distortions are predicted for a chemistry Harvard molecular mechanics (CHARMM) molecular dynamics trajectory of Ca(2+)-saturated calmodulin and GB3 from the hypersurfaces, as well as for a molecular dynamics (MD) simulation of an NMA trimer using a quantum mechanically correct forcefield. We find that the fluctuations can be represented by a 0.93 scaling factor of the CSA tensor for both R(1) and R(2) relaxations for residues in helix, coil, and sheet alike. This result is important, as it establishes that (13)C' relaxation is a valid tool for measurement of interesting dynamical events in proteins.     

A Photophysical Study of Terphenyl Core Oligosulfonimide Dendrimers Exhibiting High Steady‐State Anisotropy

The photophysical properties of three dendrimers containing a p‐terphenyl core with appended sulfonimide branches of different size and n‐octyl chains have been investigated in dichloromethane solution. In the dendrimer absorption spectra contributions from both the branches and the core are clearly identified. The fluorescence spectra show only the characteristic fluorescence of the terphenyl unit. Energy transfer from the appended chromophoric groups to the core does not occur. In the dendrimers, the terphenyl core exhibits a very high fluorescence quantum yield (ca. 0.75) and a short emission lifetime (0.8 ns). These properties allowed investigations of the fluorescence depolarization caused by rotation of the dendrimers. The dendrimers show a very high steady‐state anisotropy in dichloromethane solution at room temperature (0.24 for the largest one), compared to that of the parent terphenyl under the same experimental conditions (<0.01) and in rigid matrix (0.33). Both the n‐octyl chains and the sulfonimide branches play important roles to slow down the molecular rotation.     

(Nd1-xYx)3Fe27.31Ti1.69化合物的结构与磁性研究

制备了(Nd1-xYx)3Fe27.31Ti1.69(0≤x≤0.6)系列化合物,通过X射线衍射和磁性测量等手段研究了它们的结构和磁性.这些化合物均为Nd3(Fe,Ti)29型结构,A2/m空间群.化合物晶胞体积随Y含量增加而单调减少,居里温度Tc随Y含量增加略有降低,说明化合物的居里温度主要由Fe-Fe之间的交换相互作用所决定.温度为5K时,饱和磁化强度Ms随Y含量的增加而单调降低,与一个简单的稀释模型预期结果一致.所得化合物在低温下均发生自旋重取向,自旋重取向温度Tsr随Y含量增加而单调降低,从x=0时的232K减小到x=0.6时的121K.基于磁晶各向异性的研究结果确定了所得化合物的自旋相图.     

POPOP诱导环糊精形成纳米管的研究

用紫外吸收光谱、稳态荧光、荧光各向异性和动态光散射等方法研究了2,2′-p-亚苯基-双(5-苯基噁唑) (POPOP)分子与环糊精(CD)的相互作用. 结果表明, POPOP分子在浓度较低时与β-CD形成1:2的包合物, 在浓度较高时可以进一步诱导β-CD形成纳米管结构. 同时发现, POPOP分子也可以诱导γ-CD形成纳米管结构. 对比于β-CD, POPOP分子在γ-CD水溶液中的荧光发射峰, 不仅有明显的红移而且也缺失了精细结构, 呈现较宽的大包峰. 这是由于POPOP分子成对进入γ-CD空腔形成了激基缔合物的缘故. pH和温度效应实验进一步表明, POPOP诱导β-CD形成的纳米管在pH大于12和温度高于331 K的环境下不能稳定存在.     

Fast spatially localised electrooptical mode in vertically aligned nematic LCs with negative dielectric anisotropy

ABSTRACT

Electro-optical switching and the liquid crystal (LC) director distribution are studied in spatially periodic electric field for vertically aligned LC with negative dielectric anisotropy. Two electro-optical switching modes characterised by different switching times are observed. These modes are well distinguished optically by choosing proper geometry for the polarisers axes orientation. One of these modes is significantly faster as compared to the other. The fast switching is explained in terms of localised near-to-surface director reorientation. The 3D-numerical simulation shows very good agreement with the experiment: it points out the existence of the disclination lines and field-stabilised walls responsible for the localised director field switching and its relaxation. Possibilities of enhancing the fast mode for high-speed light modulators are discussed.     

Elastic Analysis of Anisotropic Functionally Graded Rotating Disks With Non-Uniform Thicknesses北大核心CSCD

研究了任意梯度变化的变厚度各向异性转动圆盘的弹性问题.假设圆盘绕刚性轴匀速转动,其材料性能和厚度沿径向任意梯度变化.考虑圆盘在中心转轴处受位移约束,外侧自由,根据各向异性转动圆盘的平衡微分方程,得到关于径向应力的Fredholm积分方程,继而通过对Fredholm积分方程进行数值求解,得到结构的位移场和应力场.对具体梯度变化情况仅需代入相应梯度变化进行求解即可.数值算例部分,通过假设厚度、弹性模量等参数为特殊的幂函数形式,将由Fredholm积分方程求出的数值解与对应的精确解进行对比,以及针对常见的Voigt模型,将由该方法算得的数值解和ANSYS有限元计算结果进行对比,验证了该方法的准确性和精度.其次,针对Voigt模型,重点分析了厚度变化、材料性能梯度参数、各向异性度等对应力场和位移场的影响.提出了针对材料性能和厚度沿径向呈任意梯度变化的圆盘结构弹性分析方法,将为优化功能梯度圆盘的结构和材料参数、有效调整构件应力分布、提高结构安全性,提供强有力的工具;算例分析结果对功能梯度圆盘在复杂条件下的结构安全设计有重要的理论指导意义.