应用于染料敏化太阳能电池的基于染料R6的含有不同吸电子基团的有机染料的理论研究

Dye-sensitized solar cells (DSSCs) are the most promising alternatives to traditional fossil energy because of their advantages of low production cost, facile structure, relatively low environmental impact, relatively high photoelectronic absorption efficiency, and overall high efficiency. In addition, several studies on sensitizers as vital components have been conducted over the last three decades. Compared to metal dyes, metal-free organic dyes have been considered as promising candidates because of their simple fabrication, multiple structures, high molar absorption coefficients, easily tunable properties, and environmental friendliness. In this study, we systematically investigated the optoelectronic properties of six metal-free organic donor-acceptor dyes (RD1–6) derived from the known dye R6 by using the density functional theory (DFT) and time-dependent DFT methods. Cell performance parameters were discussed, including the geometrical and electronic structures, absorption spectrum, adsorption energy, light harvesting efficiency (LHE) curve, predictive short circuit current density (J_sc^Pred.), predictive open circuit voltage (V_oc^Pred.), and theoretical power conversion efficiency (PCE). Results revealed that all the designed dyes exhibited high theoretical PCE. In particular, dyes RD1, 2, and 4–6 showed greater conjugations, and dyes RD1–3 had smaller energy gaps than those of the reference dye. In addition, dyes RD1–3, 5, and 6 exhibited better light harvesting capacities that covered the entire visible region and extended to the near-infrared region with obviously red-shift maximum absorption wavelengths (λ_max), wider LHE curves, and higher J_sc^Pred. as compared to the reference dye. It was critical that dyes RD1 and 2 not only have greater conjugations and narrow band gaps but also good light harvesting capacities with more than 56-nm red-shift maximum absorption wavelengths and broadened LHE curves than those of the reference dye. Notably, mainly because of an average increment of 12.0% of J_sc^Pred., a remarkable increment of the theoretical power conversion efficiency was observed from 12.6% for dye R6 to 14.1% for dyes RD1 and 2. Thus, dyes RD1 and 2 exhibited superior cell performances and could be promising sensitizer candidates for highly efficient DSSCs. These results could be used to guide effective synthetic efforts in the discovery of efficient metal-free organic dye sensitizers in DSSCs.     

长余辉发光材料研究进展

长余辉发光材料是一类重要的光-光转换和节能材料。这类材料在工农业生产、军事、消防和人们生活的许多方面得到广泛应用。本文主要结合本课题组近年在长余辉发光材料领域的研究工作,综述长余辉发光材料的研究进展,并对今后的发展方向进行展望。     

非线性水波Hamilton系统理论与应用研究进展

概述了辛几何理论与辛算法在Hamilton力学中的应用，综述非线性水波的Hamilton理论研究进展．阐述非线性水波Hamilton变分原理与方法的优越性与局限性，探讨KdV方程和BBM方程的Hamilton描述、对称性与守恒律，提出非线性水波Hamilton描述研究中有待进一步研究的问题和解法设想．     

Undercompressive shocks for nonstrictly hyperbolic conservation laws

We study 2×2 systems of hyperbolic conservation laws near an umbilic point. These systems have Undercompressive shock wave solutions, i.e., solutions whose viscous profiles are represented by saddle connections in an associated family of planar vector fields. Previous studies near umbilic points have assumed that the flux function is a quadratic polynomial, in which case saddle connections lie on invariant lines. We drop this assumption and study saddle connections using Golubitsky-Schaeffer equilibrium bifurcation theory and the Melnikov integral, which detects the breaking of heteroclinic orbits. The resulting information is used to construct solutions of Riemann problems.     

NOD随机变量序列加权乘积和的强大数律

利用乘积和的一表示定理和NOD（negatively orthant dependent）随机变量的性质,在较一般的条件下,得到了不同分布的NOD随机变量序列加权乘积和的强大数律,推广和改进了已知的一些文献中相应的结论.     

幂格

本文引入了幂格的概念并讨论了其相关性质。     

On the power graph and the reduced power graph of a finite group

In this paper, for a finite group, we investigate to what extent its directed (resp. undirected) reduced power graph determines its directed power graph (resp. reduced power graph). Moreover, we investigate the determination of the orders of the elements of a finite group from its directed (resp. undirected) reduced power graph. Consequently, we show that some classes of finite groups are recognizable from their undirected reduced power graphs. Also, we study the relationship between the isomorphism classes of groups corresponding to the equivalence relations induced by the isomorphism of each of these graphs on the set of all finite groups.     

Geometry of Differential Equations: A Concise Introduction

A short introduction to geometrical theory of nonlinear differential equations is given to provide a unified overview to the collection 'Symmetries of differential equations and related topics'.     

方向数据密度函数核估计的重对数律

本文讨论方向数据密度函数核估计的逐点收敛速度问题,在较为温和的条件下建立了该核估计的重对数律并给出了它的逐点最优收敛速度.     

非线性双曲型守恒律的高精度MmB差分格式

构造了一维非线性双曲型守恒律方程的一个高精度、高分辨率的广义G odunov型差分格式。其构造思想是:首先将计算区间划分为若干个互不相交的小区间,再根据精度要求等分小区间,通过各细小区间上的单元平均状态变量,重构各等分小区间交界面上的状态变量,并加以校正;其次,利用近似R iem ann解算子求解细小区间交界面上的数值通量,并结合高阶R unge-K u tta TVD方法进行时间离散,得到了高精度的全离散方法。证明了该格式的Mm B特性。然后,将格式推广到一、二维双曲型守恒方程组情形。最后给出了一、二维Eu ler方程组的几个典型的数值算例,验证了格式的高效性。