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.     

Ab initio方法研究~(40)Ca~(35)Cl分子的自旋轨道耦合效应和跃迁性质

本文研究了~(40)Ca~(35)Cl分子低态的自旋轨道耦合分裂以及获得更精确的光谱常数和更高的激发态.以从头算理论为基础,使用多参考组态相互作用方法获得了该分子的势能曲线和自旋轨道分裂,之后求解径向一维薛定谔方程获得光谱常数.得到了~(40)Ca~(35)Cl分子7个Λ-S低电子态的势能曲线和永久偶极矩,以及A~2Π→~2Σ~+,1~2Δ和C~2Π→~2Σ~+,1~2Δ跃迁的跃迁偶极矩,得到的光谱常数(不管是考虑了自旋轨道耦合(SOC)还是没有考虑SOC)与实验值非常符合,且要好于之前的理论计算结果 .值得注意的是,目前的计算还首次得到了C~2Π→~2Σ+,1~2Δ跃迁的跃迁性质,为之后实验观察~(40)Ca~(35)Cl分子的高激发态光谱和跃迁性质提供有益的理论参考.     

Parametric Vibrations of a Three-Layer Conical Piezoshell

Based on the Kirchhoff-Love hypotheses and adequate supplementary hypotheses for the distribution of electric field quantities, a model for parametric vibrations of composite shells of revolution made of a passive (without a piezoeffect) middle layer and two active (with a piezoeffect) surface layers under the action of harmonic mechanical and electric loads is developed. The dissipative material properties are taken into account by linear viscoelastic models. Since the vibrations on the boundary of the main domain of dynamic instability (MDDI) are harmonic, the investigation of this domain, in a first approximation, is reduced to generalized eigenvalue problems, which are solved by the finite-element method. The problem on parametric vibrations of a three-layer conical shell under harmonic mechanical loading is considered. The influence of the shell thickness, dissipation, and electric boundary conditions on the MDDI is investigated. Two limiting cases of electric boundary conditions are considered, where the electrodes are short-circuited or not. The curves presented show a considerable influence of the electric boundary conditions on the characteristics of the MDDI, namely on its width and position on the frequency axis and on the critical parameter of excitation.     

Index Heuristics for Multiclass M/G/1 Systems with Nonpreemptive Service and Convex Holding Costs

We consider the optimal service control of a multiclass M/G/1 queueing system in which customers are served nonpreemptively and the system cost rate is additive across classes and increasing convex in the numbers present in each class. Following Whittle's approach to a class of restless bandit problems, we develop a Langrangian relaxation of the service control problem which serves to motivate the development of a class of index heuristics. The index for a particular customer class is characterised as a fair charge for service of that class. The paper develops these indices and reports an extensive numerical investigation which exhibits strong performance of the index heuristics for both discounted and average costs.     

A general Hsu-Robbins-Erdős Type estimate of tail probabilities of sums of independent identically distributed random variables

Periodica Mathematica Hungarica - Let X 1,X 2,... be a sequence of independent and identically distributed random variables, and put % MATHTYPE!MTEF!2!1!+-%...     

Function Spaces of Posets with Projections

This paper investigates function spaces of structures consisting of a partially ordered set together with some directed family of projections.More precisely, given a fixed directed index set (I,), we consider triples (D,,(p _i ) _iI ) with (D,) a poset and (p _i ) _iI a monotone net of projections of D. We call them (I,)-pop's (posets with projections). Our main purpose is to study structure preserving maps between (I,)-pop's. Such homomorphisms respect both order and projections.Any (I,)-pop is known to induce a uniformity and thus a topology. The set of all homomorphisms between two (I,)-pop's turns out to form an (I,)-pop itself. We show that its uniformity is the uniformity of uniform convergence. This enables us to prove that properties such as completeness and compactness transfer to function pop's.Concerning categorical properties of (I,)-pop's, we will see that we are in a lucky situation from a computer scientist's point of view: we obtain Cartesian closed categories. Moreover, by a D -construction we get (I,)-pop's that are isomorphic to their own exponent. This yields new models for the untyped -calculus.     

On Fučik Spectra and Periodic Solutions

In this paper, we continue extending the theory of boundary-value problems to ordinary differential equations and inclusions with discontinuous right-hand side. To this end, we construct a new version of the method of shifts along trajectories. We compare the results obtained by the new approach and those obtained by the method of Fuik spectra.     

The Calogero–Bogoyavlenskii–Schiff Equation in 2+1 Dimensions

We use the classical and nonclassical methods to obtain symmetry reductions and exact solutions of the (2+1)-dimensional integrable Calogero–Bogoyavlenskii–Schiff equation. Although this (2+1)-dimensional equation arises in a nonlocal form, it can be written as a system of differential equations and, in potential form, as a fourth-order partial differential equation. The classical and nonclassical methods yield some exact solutions of the (2+1)-dimensional equation that involve several arbitrary functions and hence exhibit a rich variety of qualitative behavior.     

Invariant Simultaneous Solutions of Evolution Equations of Integrable Hierarchies

We construct classical point symmetry groups for joint pairs of evolution equations (systems of equations) of integrable hierarchies related to the auxiliary equation of the method of the inverse problem of second order. For the two cases: the hierarchy of Korteweg--de Vries (KdV) equations and of the systems of Kaup equations, we construct simultaneous solutions invariant with respect to the symmetry group. The problem of the construction of these solutions can be reduced, respectively, to the first and second Painlevé equations depending on a parameter. The Painlevé equations are supplemented by the linear evolution equations defining the deformation of the solution of the corresponding Painlevé equation.     

Dynamic Global Constraints in Backtracking Based Environments

Global constraints provide strong filtering algorithms to reduce the search space when solving large combinatorial problems. In this paper we propose to make the global constraints dynamic, i.e., to allow extending the set of constrained variables during search. We describe a generic dynamisation technique for an arbitrary monotonic global constraint and we compare it with the semantic-based dynamisation for the alldifferent constraint. At the end we sketch a dynamisation technique for non-monotonic global constraints. A comparison with existing methods to model dynamic problems is given as well.