The Smoluchowski limit for a simple mechanical model

We consider a vertical stick constantly accelerated along thex-axis by a forceF and which elastically collides with point particles of the same mass (atoms). The atoms are initially Poisson distributed and are allowed to have four velocities only. It is shown that under suitable scaling of the system the displacementQ(t) of the stick satisfies a nontrivial CLT:Q(t)=vFt+D ^1/2 W(t) (Smoluchowski equation), where the values ofv andD depend on the fact that one atom may collide several times.     

Intrinsic field theory of chemical reactions

An intrinsic principle of least action is presented for the intrinsic dynamism of chemical reactions. Then, as the stationary trajectory, a meta-IRC (intrinsic reaction coordinate) draws a geodesic curve in a rigged Riemannian space. This establishes a geodesic law for the intrinsic dynamism. Moreover, a diagrammatic perturbation theory is formulated for the intrinsic dynamism, and a dynamical interaction between a chemically reacting system and a background system is investigated. Then, the structural stability of the system is discussed using a new concept of the dynamical potential field. An example is given in order to elucidate the present theory.Dedicated to Prof. Hermann Hartmann on the occasion of his 65th birthday.     

细支纱摩擦纺初探——尘笼胆结构及其安装角α对纺纱的影响

本文以细支纱摩擦纺为研究对象,利用实验测试手段研究了尘笼胆结构对吸口轴向负压和尘笼胆安装角α对加捻区轴向负压和流速分布的影响。最后,基于类似于控制论中的“黑箱”原理,采用二次正交回归设计在实验室自制单头机上进行了32支纱的纺纱试验,建立了加捻辊加稔效率、纱线品质指标及CV值与尘笼胆几何尺寸、尘笼胆安装角α、摩擦辊转速及纺纱速度间的关系,并作了分析,由此得到选取α=0°、S=6毫米左右较好的结果。     

Generalized classical theory of magnetism

We consider an Ising model with Kac potential ^dK(¦x¦) which may have arbitrary sign, and show, following Gates and Penrose, that the free energy in the classical limit0+ can be obtained from a variational principle. When the Fourier transform of the potential has its maximum atp=0 one recovers the usual mean-field theory of magnetism. When the maximum occurs forp ₀0, however, one obtains an oscillatory or helicoidal phase in which the magnetization near the critical point oscillates with period 2/¦p ₀¦. An example with a potential possessing parameter-dependent oscillations is shown to exhibit crossover phenomena and a multicritical Lifshitz point in the classical limit.     

Heat conductivity of three periodic Hard Disks via nonequilibrium molecular dynamics

We use a driving field, of the type first suggested by Evans, to generate a steady heat current in the simplest possible system, a two-dimensional periodic fluid of three hard disks. Hard-disk motion equations can be conveniently derived from repulsive constant-force or linear-force potentials by considering the infinitely repulsive limit of these potentials. We show that the isoenergetic and isokinetic forms of the nonequilibrium equations of motion generate steady-state heat conductivities differing by terms of order 1/N, whereN is the number of particles. The resulting conductivities appear to vary as the logarithm of the driving field strength. Even at low fields, the three-body periodic-system results lie well below Enskog's infinite-system prediction.     

The de novo design of median molecules within a property range of interest

Summary In this paper an application is presented of the median molecule workflow to the de novo design of novel molecular entities with a property profile of interest. Median molecules are structures that are optimised to be similar to a set of existing molecules of interest as an approach for lead exploration and hopping. An overview of this workflow is provided together with an example of an instance using the similarity to camphor and menthol as objectives. The methodology of the experiments is defined and the workflow is applied to designing novel molecules for two physical property datasets: mean molecular polarisability and aqueous solubility. This paper concludes with a discussion of the characteristics of this method.     

Error in an approximate wave function and an error minimization scheme

An estimate of error in an approximate wave function for a stationary state is put forward that does not require any information about the exact state. The measure is sensitive and direct. Parameters embedded in a trial wave function can be varied to minimize this error as well, leading to a variational principle. Such a scheme works nicely for bound states and the more so for Siegert states, for which the standard energy minimization principle does not apply. Pilot calculations on the anharmonic oscillator system and the radial Stark effect in the hydrogen atom reveal the worth of the endeavor. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004     

Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions

We present a method for computing classical Newtonian trajectories that minimize the path length or transit time from reactant to product. Our approach is based on a generalization of the fast-marching method, which allows us to construct the solution of the Hamilton-Jacobi equation for the action that optimizes the desired quantity. The resulting “reactive paths” can be interpreted as reaction coordinates but, unlike more conventional choices, they contain dynamical information about the chemical system of interest.     

基于简化的应变梯度理论下Kirchhoff板模型边值问题的提法及其应用北大核心CSCD

考虑应变梯度和速度梯度的影响,建立薄板控制微分方程及给出其边值问题的提法,修正了前人给出的薄板角点条件.采用Levy法,给出受分布力作用下简支板的挠度及自由振动频率的解析解.通过与文献中分子动力学数据对比,验证了该文模型的有效性并提出校核材料参数的一种方法.研究结果表明,增大弹性地基和应变梯度参数可以有效提高板的等效刚度,而速度梯度参数则相反.该文提出的板的边值问题为研究薄板在复杂支撑边界及外荷载等条件提供了理论依据.同时,有望为其有限元法、有限差分法和基于能量原理的Galerkin法等数值方法提供理论依据.     

维特藓类植物分类系统评介

本文对1982年发表的Vitt藓类植物分类系统及其所依据的基本原则进行了简要评论与介绍.有关藓类植物的分类原则,演化关系等在此也一并作了讨论.