Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

The effects of doubly excited states on ionization balance

The effects of highly doubly excited states on ionization balance are investigated. In the calculation, A Collisional-Radiative model in Detailed-Configuration-Accounting (DCA) is applied to population calculations for NLTE plasmas. Configuration-averaged rate coefficients that needed in the rate equations are obtained based on the first order perturbation theory. The Hatree-Fock-Slater self-consistent-field method is used to calculate the electron wave functions. The mean ionization stage of high-Z plasma Lu is presented. The comparison shows that the mean ionization stage increases more than 3 stages when doubly excited states 5l6l' and 5l5l' are not included in the population calculations.     

理想气体在热力学中的作用

指出热力学理论是普遍的,不依赖于理想气体.理想气体为热力学理论提供了一个简单的实例,为测量热力学温度提供了一种简单的温度计.     

On a bifurcation governed by hysteresis nonlinearity

We consider autonomous systems with a nonlinear part depending on a parameter and study Hopf bifurcations at infinity. The nonlinear part consists of the nonlinear functional term and the Prandtl--Ishlinskii hysteresis term. The linear part of the system has a special form such that the close-loop system can be considered as a hysteresis perturbation of a quasilinear Hamiltonian system. The Hamiltonian system has a continuum of arbitrarily large cycles for each value of the parameter. We present sufficient conditions for the existence of bifurcation points for the non-Hamiltonian system with hysteresis. These bifurcation points are determined by simple characteristics of the hysteresis nonlinearity.     

一类高次系统极限环的存在与唯一性

本文对系统dxdt=-y(1-ax2n)(1-bx2n) δx-lx4n 1dydt=x2n-1(1-cx2n)(1-bx2n)进行定性分析,得出其极限环的存在性,不存在性及唯一性的一系列充分条件.     

Projection of Markov Measures May Be Gibbsian

We study the induced measure obtained from a 1-step Markov measure, supported by a topological Markov chain, after the mapping of the original alphabet onto another one. We give sufficient conditions for the induced measure to be a Gibbs measure (in the sense of Bowen) when the factor system is again a topological Markov chain. This amounts to constructing, when it does exist, the induced potential and proving its Hölder continuity. This is achieved through a matrix method. We provide examples and counterexamples to illustrate our results.     

Ergodic properties and thermodynamic behavior of elementary reversible cellular automata. I. Basic properties

This is the first part of a series devoted to the study of thermodynamic behavior of large dynamical systems with the use of a family of fully-discrete and conservative models named elementary reversible cellular automata (ERCAs). In this paper, basic properties such as conservation laws and phase space structure are investigated in preparation for the later studies. ERCAs are a family of one-dimensional reversible cellular automata having two Boolean variables on each site. Reflection and Boolean conjugation symmetries divide them into 88 equivalence classes. For each rule, additive conserved quantities written in a certain form are regarded as a kind of energy, if they exist. By the aid of the discreteness of the variables, every ERCA satisfies the Liouville theorem or the preservation of phase space volume. Thus, if an energy exists in the above sense, statistical mechanics of the model can formally be constructed. If a locally defined quantity is conserved, however, it prevents the realization of statistical mechanics. The existence of such a quantity is examined for each class and a number of rules which have at least one energy but no local conservation laws are selected as hopeful candidates for the realization of thermodynamic behavior. In addition, the phase space structure of ERCAs is analyzed by enumerating cycles exactly in the phase space for systems of comparatively small sizes. As a result, it is revealed that a finite ERCA is not ergodic, that is, a large number of orbits coexist on an energy surface. It is argued that this fact does not necessarily mean the failure of thermodynamic behavior on the basis of an analogy with the ergodic nature of infinite systems.     

双氯芬酸钠与牛血清白蛋白结合反应的特征

在模拟人体生理条件下,采用荧光光谱和紫外 可见吸收光谱法研究了双氯芬酸钠与牛血清白蛋白的结合反应.实验结果显示,双氯芬酸钠对牛血清白蛋白有较强的荧光猝灭作用,该猝灭过程主要为静态荧光猝灭过程;二者结合常数KLB=2.167×105mol·L-1;二者的结合位置距212位色氨酸2.13nm;同时,由结合反应的热力学参数得出二者作用力主要是氢键或VanderWall's力.