组合原则回溯

从组合原则产生的背景和关键入手，分析和叙述了里兹的组合原则在光谱学上的重要意义，同时，也阐述了它与玻尔氢原子理论之间的关系。     

Weber electrodynamics: part III. mechanics,gravitation

Weber electrodynamics predicts the Kaufmann-Bucherer experiments and the fine structure energy level splitting of the H-atom (neglecting spin) without mass change with velocity (i.e., mass ). The Weber potential for the gravitational case yields Newtonian mechanics, confirming Mach's principle. It provides a cosmological condition yielding an estimated radius of the universe of 8 × 10⁹ light years. Despite these successes, the independent evidence for Kaufmann mechanics, where mass changes with velocity (i.e., mass ) is convincing. Perhaps a slight alteration may make the Weber theory compatible with Kaufmann mechanics.     

Solution of a class of stochastic linear-convex control problems using deterministic equivalents

In this paper, we identify a new class of stochastic linearconvex optimal control problems, whose solution can be obtained by solving appropriate equivalent deterministic optimal control problems. The term linear-convex is meant to imply that the dynamics is linear and the cost function is convex in the state variables, linear in the control variables, and separable. Moreover, some of the coefficients in the dynamics are allowed to be random and the expectations of the control variables are allowed to be constrained. For any stochastic linear-convex problem, the equivalent deterministic problem is obtained. Furthermore, it is shown that the optimal feedback policy of the stochastic problem is affine in its current state, where the affine transformation depends explicitly on the optimal solution of the equivalent deterministic problem in a simple way. The result is illustrated by its application to a simple stochastic inventory control problem.This research was supported in part by NSERC Grant A4617, by SSHRC Grant 410-83-0888, and by an INRIA Post-Doctoral Fellowship.     

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.     

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.