Generalization of Einstein relation for doped organic semiconductors

Under the assumption of Gaussian energy distributions of the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), analytical expressions of generalized Einstein relation for electron and hole transport in doped organic semiconductor thin films are developed. Numerical calculations show that, although traditional Einstein relation still holds for low carrier concentrations, that is, the diffusion-coefficient-to-mobility ratio in units of k_BT/q, with k_B the Boltzmann’s constant, T the temperature and q the elementary charge, equals 1. But when the electron (hole) concentration is high, the diffusion-coefficient-to-mobility ratio for electrons (holes) changes strongly with the electron (hole) concentration, the doping level, the mean energy of LUMOs (HOMOs) of the dopant E_Ld (E_Hd) and the host E_L (E_H), as well as their variances. Dopants with E_Ld<E_L (E_Hd>E_H) affect the diffusion-coefficient-to-mobility ratio mainly in the range of low and middle carrier concentrations, while those with E_Ld>E_L (E_Hd<E_H) have significant effect only in the range of high carrier concentrations. It was found that there can be a maximum in the dependence of the diffusion-coefficient-to-mobility ratio on the quasi-Fermi energy or carrier concentration exist, for appropriate values of the doping level, the mean energy and variance of LUMO or HOMO states of the dopant. PACS 71.20.Rv; 72.90.+y; 73.50.-h     

Renormalization group dependence of the QCD coupling

The general relation between the standard expansion coefficients and the beta function for the QCD coupling is exactly derived in a mathematically strict way. It is accordingly found that an infinite number of logarithmic terms are lost in the standard expansion with a finite order, and these lost terms can be given in a closed form. Numerical calculations, by a new matching-invariant coupling with the corresponding beta function to four-loop level, show that the new expansion converges much faster.     

Buckling and free vibration analyses of stiffened plates using the FSDT mesh-free method

This paper presents a mesh-free Galerkin method for the free vibration and stability analyses of stiffened plates via the first-order shear deformable theory (FSDT). The model of a stiffened plate is formed by (1) regarding the plate and the stiffener separately, (2) imposing displacement compatible conditions between the plate and the stiffener so that displacement fields of the stiffener can be expressed in terms of the mid-surface displacement of the plate, and (3) superimposing the strain energy of plate and stiffener. Because there are no meshes used in this method, the stiffeners can be placed anywhere on the plate and need not be placed along the mesh lines. Several numerical examples are computed by this method to show its accuracy and convergence. The present results demonstrate good agreement with the existing solutions given by other researchers and the ANSYS. Influences of support size and order of the complete basis functions on the numerical accuracy are also investigated.     

O_2在FeN_4掺杂碳纳米管上氢化特性的密度泛函理论研究

因其速率快、稳定性高,非金属N与金属共掺杂的碳材料作为新型高效ORR催化剂而引起了人们的广泛关注.采用包含色散力校正的密度泛函理论方法系统地研究了氧分子在FeN_4掺杂的碳纳米管上的吸附、氢化特性.结果表明:(1)O_2倾向于以end-on模式吸附在Fe顶位,O-O键与衬底表面成一定角度,并指向五元环,对应的吸附能为1.62 e V.(2)O_2在FeN_4-CNTs上更倾向于直接氢化为OOH,然后解离为O+OH,整个路径的限速步为OOH的解离,对应的势垒为1.19 eV.     

基于数据协方差矩阵重构的MIMO声纳DOA估计

实际多输入多输出(MIMO)声纳系统由于环境或人为因素,可能出现部分阵元失效,从而导致阵列自由度减少、方位估计精度下降。本文提出了一种数据协方差矩阵重构方法,该方法基于差分阵列性质,利用正常工作阵元的协方差矩阵元素来恢复失效阵元的矩阵元素,获得满秩的数据协方差矩阵,从而恢复到全阵元MIMO声纳的阵列自由度。与已有方法相比,降低了计算复杂度。仿真及海试实验数据处理结果表明,本文所提的数据协方差矩阵重构方法能够恢复因部分阵元失效而丢失的阵列自由度,应用于方位估计中,所能分辨的最大目标数与全阵元相同。     

基于密度泛函理论的叶绿素A性质的研究

在液相环境中,采用密度泛函理论(DFT)、含时密度泛函理论(TD-DFT)、Multiwfn波函数分析软件,在pbepbe/6-311g(d)基组水平上,计算并分析了叶绿素A的结构、紫外光谱和电子—空穴分布,结果表明:pbepbe/6-311g(d)方法是计算叶绿素A紫外吸收光谱更精确的方法;叶绿素A分子的吡咯环与取代基相互作用的过程中,吡咯环Ⅳ受侧链"尾巴"的影响最大;理论计算的紫外光谱与实验数据吻合较好,其中635.71 nm和446.87 nm处的两个吸收峰可认为是叶绿素A的特征吸收峰;侧链或取代基团在叶绿素A激发过程中是给电子体,卟啉"头"既是电子供体,也是电子受体.     

基于UML技术的空间基础数据库设计与实现

设计合理的空间基础数据库不仅能提高整个空间数据操作时的性能和效率,而且还可以减少后期的维护修复工作,使整个空间基础数据运行的更加快捷,需要对空间基础数据建立数据库。当前的空间基础数据库设计方法采用ArcSDE数据引擎对空间基础数据进行不断地更新调整,再利用多源空间数据格式转换的技术对空间基础数据库进行设计,存在空间基础数据运行时速度缓慢,计算精度低的问题。为此,提出了一种基于UML技术的空间基础数据库设计方法。该方法首先在空间基础数据库设计中建立空间基础数据索引结构,利用R-树族构建空间基础数据索引树,依据空间基础数据索引树,扫描索引空间基础数据,过滤掉不满足查询条件的空间基础数据对象,使空间数据查询结果可以在额定时间内获得,然后采用空间基础数据点、数据线、以及由数据线组成的区域、一组区域、空间基础数据网络的详细存储方式对空间基础数据进行存储,利用MongoDB驱动程序对矢量空间数据进行存储存储,最后通过对空间基础数据库索引、查询、存储等设计实现了空间基础数据库的建立。仿真实验结果证明,所提方法提高了空间基础数据的建库速度,减少了数据运行的时间,提升了空间基础数据的利用率。     

柚皮苷二氢查尔酮抗氧化活性的构效关系研究

采用DPPH自由基清除实验和Materials Studio软件中的DmoL~3程序对柚皮苷二氢查尔酮的DPPH自由基清除率、几何结构和性质(振动频率、反应活性及热力学性质)进行了理论研究,得到了分子的抗氧化活性数据、稳定几何构型、各原子上的电荷分布、热力学性质、Fukui指数和前线分子轨道参数,计算结果表明柚皮苷二氢查尔酮具有较高的反应活性,分子中酚羟基上的氧原子是影响其反应活性的主要部位,也是发生亲电反应的活性位点,表现出较强的抗氧化性,当柚皮苷二氢查尔酮浓度为0.3mg·mL~(-1)时,DPPH自由基清除率达到86.49%.     

星上电缆自动导通绝缘测试仪的设计与开发

星上电缆在航天器系统工程中起到了传递能量和信息的关键作用,并且其上天后具有不可修复性,这就决定了它在电性能检测方面必须做到高质量与高可靠。本文针对传统人工方式进行导通绝缘测试时工作强度大、检测效率低下和可信度低等缺点,设计并开发了一种星上电缆自动导通绝缘测试仪。该仪器基于模块化设计的思想采用中央控制器对各个模块单元进行控制来分别实现测试通道自动切换、测试电压的供给、星上电缆导通绝缘电阻的数据采集、通讯、存储和显示。实践结果表明,星上电缆自动导通绝缘测试仪一方面可以提高电缆导通绝缘测试的可靠性,增强质量控制;另一方面,可以提高效率,节省生产周期,降低劳动强度。