Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1∏ of 7LiH

The reasonable dissociation limit of the second excited singlet state B¹∏ of ⁷LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B¹\Pi state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B¹∏ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B¹∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B¹∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.     

Effect of Bias Step on the I-V Curve in Double-Barrier AlGaAs/GaAs/AlGaAs Resonant-Tunnelling Devices

We investigate the non-equilibrium electron transport properties of double-barrier AlGaAs/GaAs/AlGaAs resonant- tunnelling devices in nonlinear bias using the time-dependent simulation technique. It is found that the bias step of the external bias voltage applied on the device has an important effect on the final current-voltage （I - V） curves. The results show that different bias step applied on the device can change the bistability, hysteresis and current plateau structure of the I - V curve. The current plateau occurs only in the case of small bias step. As the bias step increases, this plateau structure disappears.     

锥形模圆柱体超塑性挤压非局部摩擦分析

为了考虑金属材料表面微凸结构对模具与工件接触区域上的非局部摩擦效应,在锥形模圆柱体超塑性挤压加工分析中,采用Oden等提出的非局部摩擦定律代替经典的库仑摩擦定律,利用主应力法或工程法建立了相应问题的积微分形式的力平衡方程.在简化的情况下,采用摄动法求得所论问题的近似解,并分析了影响应力的非局部效应的相关因素.     

Weak and Strong Solutions for the Stokes Approximation of Non-homogeneous Incompressible Navier-Stokes Equations

In this paper,the Dirichlet problem of Stokes approximate of non-homogeneous incompressibleNavier-Stokes equations is studied.It is shown that there exist global weak solutions as well as global andunique strong solution for this problem,under the assumption that initial density ρ_0(x)is bounded away from0 and other appropriate assumptions(see Theorem 1 and Theorem 2).The semi-Galerkin method is applied toconstruct the approximate solutions and a prior estimates are made to elaborate upon the compactness of theapproximate solutions.     

混合交通OD分布与随机平衡分配组合模型及算法

基于我国城市混合交通的特点,借助于Logit选择模型,建立了混合交通OD分布与随机平衡分配组合的数学规划模型,证明了模型最优解的等价性与唯一性,同时给出了算法和算例.     

微粉化技术提高水不溶性药物溶解度

药物的微粉化可以改善颗粒的润湿性,进而提高水不溶性药物的溶解度和溶解速率。目前普遍采用的药物微粒化技术主要包括机械研磨、超临界流体过程、低温喷淋和溶剂蒸发沉积过程。本文介绍了这些微粉化制备技术的基本原理以及该类技术的应用进展。     

元素平衡调节在医学中的应用

实验表明,摄钠过多引起的高血压,可通过增加钾摄入、减少钠摄入而使血压降低,钠钾比为1∶1时更有利于防止钠的升压作用。Keen的研究表明,饮料中含铁量在400×10-6以上时可减少幼鼠对锰的吸收。Nasoldin等对滑雪运动员的研究也证明,在人体内也存在这种影响,滑雪运动员在补铁后粪     

Ar—Kr溶液扩散系数的分子动力学模拟及其与温度的关系

用分子动力学模拟方法研究确定Ａｒ－Ｋｒ溶液的自扩散系数Ｄ１、Ｄ２和互扩散系数Ｄ１２以及它们随温度变化的规律。结果表明，分别用Ｇｒｅｅｎ－Ｋｕｂｏ法和Ｅｉｎｓｔｅｉｎ法得到的扩散系数在数值上一致；该溶液的３种扩散系数均满足Ｄ＝Ｄ０ｅ＾Ｅ／ＲＴ关系。     

胃泌素有关肽溶液构象的2D-NMR研究

用2D NMR深入研究了五肽、四肽胃泌素在 DMSO 中的构象。利用 COSY 谱、Relayed-COSY 谱、DQF-J 分解谱和 NOESY 谱归属了全部共振峰。计算了肽键平面的Φ角、旋转异构体分布和旋转异构体之间自由能差。根据 NOESY 谱得到了距离约束条件。结合Φ角及旋转异构体分布, 推导出五肽胃泌素分子的构象膜型。结果表明, 五肽、四肽胃泌素在 DMSO 中以半角构象存在, 在其主要的旋转异构体中 Trp 的吲哚环和 Met 的 S 原子具有类似5,1-benzothiazocine 三维结构, 可能是具有生物活性的原因。     

热活化延迟荧光聚合物及其电致发光器件

热活化延迟荧光(TADF)聚合物,不仅具有小分子TADF材料高的激子利用效率特性,而且还具备分子多样性好、可溶液加工、低成本、以及易实现大面积柔性器件等诸多优势,在近几年受到广泛的关注并展现了良好的应用前景。本文从TADF聚合物分子设计原理、器件结构及发光机理出发,依据TADF聚合物的构筑方法不同,概括了其结构设计策略,详述了各种类型TADF聚合物的分子结构和光电性能及其在有机电致发光器件领域应用的研究进展,最后探讨了TADF聚合物存在的问题,并展望了其发展前景。