COF-42:一种理想的锂硫电池锚定材料

寻找理想的锚定材料抑制穿梭效应是锂硫电池面临的重要问题之一.本文采用密度泛函方法,研究了四种共价有机框架COFs材料(COF-1,CTF-1,COF-LZU1和COF-42)和硫锂化合物(Li_2S_n)的作用机理.通过分析吸附构型、吸附能、电子密度差分以及态密度等性质,发现COFs材料与硫锂化合物的化学吸附作用主要源于COFs表面极性N和O原子与Li之间的静电作用力.在COF-42/Li_2S_n吸附构型中,N和O原子与Li之间形成双重类离子键;电子密度差分和Bader电荷差分表明,与其他COFs材料相比,Li_2S_n和COF-42之间电荷转量最多,因此,COF-42具有最强的锚定作用.比较Li_2S_n和COF-42以及常用电解质分子1,3-二氧戊环(DOL)和二甲氧基乙烷(DME)的吸附能,证明COF-42可以抑制电解质分子的溶剂化作用; COF-42与COF-1,CTF-1和COF-LZU1相比较,具有良好导电性.因此,COF-42可能是一种理想的锂硫电池锚定材料.     

金属和非金属原子间协同效应调控气体小分子的吸附特性研究

采用基于密度泛函理论方法系统地研究了单个NO和CO小分子在非金属(B和N)与金属Ni原子共掺杂石墨烯(Bx-Ny-gra-Ni,x+y=0,1,2,3)表面的吸附特性,分析了吸附气体小分子的几何结构,吸附能,电荷转移量以及引起体系磁性变化等情况.研究结果表明：NO和CO倾向于吸附在Ni原子的顶位,B和N掺杂原子的数量和比例能够有效地调制小分子的吸附强度;与吸附的CO分子相比,Bx-Ny-gra-Ni表面吸附的NO分子能获得较多的电荷,进而表现出高的稳定性.此外,利用吸附的气体小分子与衬底间相互作用强度和灵敏性的差异、以及引起反应衬底的磁性变化将为设计石墨烯基气敏、催化和电子器件提供重要参考.     

OSCILLATORY SINGULAR INTEGRALS WITH VARIABLE ROUGH KERNEL,Ⅱ

Let n≥2. In this paper, the author establishes the L^2 (R^n)-boundedness of some oscillatory singular integrals with variable rough kernels by means of some estimates on hypergeometric functions and congqucnt hypergeometric funtions.     

Real solutions of the equation ϕ(X)=1/nJ n

For ann x n real matrixX, let ?(X)=X ο (X ^?1) ^T , where ο stands for the Hadamard (entrywise) product. SupposeA, B, C andD aren x n real nonsingular matrices, and among them there are at least one solutions to the equation ?(X)=1/nJ _n . An equivalent condition which enable $M = \left( {\begin{array}{*{20}c} A & B \\ C & D \\ \end{array} } \right)$ become a real solution to the equation ?(X)=1/2nJ _2n , is given. As applications, we get new real solutions to the matrix equation ?(X)-1/2nJ _2n by applying the results of Zhang, Yang and Cao [SIAM. J. Matrix Anal. Appl, 21 (1999), pp: 642–645] and Chen [SIAM. J. Matrix Anal. Appl, 22 (2001), pp:965–970]. At the same time, all solutions of the matrix equation ?(X)=1/4J ₄ are also given.     

Uniqueness of positive radial solutions for Δu−u+u=0 on an annulus

We prove uniqueness of positive radial solutions to the semilinear elliptic equation , subject to the Dirichlet boundary condition on an annulus in . As a by-product, our argument also provides a much simpler, if not the simplest, new proof for the uniqueness of positive solutions to the same problem in a finite ball or in the whole space .     

Oscillations of nonlinear partial difference systems

This paper studies the following two-dimensional nonlinear partial difference systems

     

Symmetric and Rees algebras of Koszul cycles and their Gröbner bases

In this paper we study the symmetric algebra S(E _i ) and Rees algebra R(E _i ) of the modules E _i of i-cycles of the Koszul complex associated with the sequence of indeterminates of a polynomial ring . For i=2 and i=n–2 we show that is a d-sequence on S(E _i ) and R(E _i ) and we determine Gröbner bases and Sagbi bases related to these algebras. Mathematics Subject Classification (2000):13A30, 13D02, 13H10, 13P10The second author is grateful to the National Natural Science Foundation of China for support.Part of this work was made while the third author was visiting the Fachbereich Mathematik und Informatik der Universität Essen, to which he would like to thank for its hospitality.     

闭壳层原子相关效应的多体理论计算：Ne原子基态相关能

对coupled-pair many-electron theory(CPMET)展开中的非线性四体效应采取了近似处理,用角动量图技术和两体函数方法得到了适用于一般闭壳层原子的径向微分方程。然后以X_a模型作为零级近似,通过迭代求解成功地计算了Ne原子基态的任意阶相相关能,从而说明至少对于闭壳层原子体系而言,用X_a模型作零级近似同样可以进行成功的多体理论计算。     

小间隙高放大多丝室及其放电机制

对以强猝灭气体工作的小间隙多丝室及其放电机制进行了研究,实验表明,因为工作在饱和模式区,这种室同时具有很高的气体放大和相当快的时间特性.文中探讨了放电机制,雪崩中空间电荷效应以及电离光子的产生和作用是重要的因素,而其中后一因素又受到强猝灭气体的抑制.