Insertion and abstraction pathways in the reaction O(1D2) + H2-->OH+H

Rigorous quantum dynamical calculations have been performed on the ground 1 1A' and first excited 1 1A" electronic states of the title reaction, employing the most accurate potential energy surfaces available. Product rovibrational quantum state populations and rotational angular momentum alignment parameters are reported, and are compared with new experimental, and quasiclassical trajectory calculated results. The quantum calculations agree quantitatively with experiment, and reveal unequivocally that the 1 1A" excited state participates in the reaction.     

Preparation and relaxation of very stable glassy states of a simulated liquid

We prepare metastable glassy states in a model glass former made of Lennard-Jones particles by sampling biased ensembles of trajectories with low dynamical activity. These trajectories form an inactive dynamical phase whose "fast" vibrational degrees of freedom are maintained at thermal equilibrium by contact with a heat bath, while the "slow" structural degrees of freedom are located in deep valleys of the energy landscape. We examine the relaxation to equilibrium and the vibrational properties of these metastable states. The glassy states we prepare by our trajectory sampling method are very stable to thermal fluctuations and also more mechanically rigid than low-temperature equilibrated configurations.     

Deriving GENERIC from a Generalized Fluctuation Symmetry

Much of the structure of macroscopic evolution equations for relaxation to equilibrium can be derived from symmetries in the dynamical fluctuations around the most typical trajectory. For example, detailed balance as expressed in terms of the Lagrangian for the path-space action leads to gradient zero-cost flow. We expose a new such fluctuation symmetry that implies GENERIC, an extension of gradient flow where a Hamiltonian part is added to the dissipative term in such a way as to retain the free energy as Lyapunov function.     

A generalization of the relativistic equilibrium equations for a non-rotating star

The problem of elastomechanical equilibrium for a static, spherically symmetric star composed of an elastic material is analyzed. A suitable formulation of relativistic elasticity theory is used, and the second order equilibrium equations are found. It is shown that the equilibrium conditions with anisotropic pressure introducedad hoc by some authors are in fact the dynamical conditions for a relativistic elastic material. The corresponding first order equations for the components of the metric and of the energy-momentum tensor reduce to the Tolman-Oppenheimer-Volkhoff equations if the material exhibits no shape-rigidity. Two interesting classes of solutions are discussed.     

Stretch-coil transition and transport of fibers in cellular flows

It is shown that a slender elastic fiber moving in a Stokesian fluid can be susceptible to a buckling instability--termed the "stretch-coil" instability--when moving in the neighborhood of a hyperbolic stagnation point of the flow. When the stagnation point is part of an extended cellular flow, it is found that immersed fibers can move as random walkers across time-independent closed-streamline flow. It is also found that the flow is segregated into transport regions around hyperbolic stagnation points and their manifolds, and closed entrapment regions around elliptic points.     

Monte Carlo simulations of hydrogen adsorption on the W(110) and Mo(110) surfaces

Kinetics of low-temperature hydrogen and deuterium adsorption on W(110) and Mo(110) surfaces have been studied by the real-time Monte Carlo simulations. Recently reported qualitative dependence of the adsorption characteristics on variation of the H₂ flux is described in terms of the dynamical equilibrium between incident and desorption fluxes and improved conditions for accommodation for the hydrogen molecules at high incident fluxes. The role of the intrinsic precursor state in hydrogen dissociative adsorption is analyzed.Received: 16 February 2004, Published online: 28 May 2004PACS: 82.65. + r Surface and interface chemistry; heterogeneous catalysis at surfaces - 02.50.Ng Distribution theory and Monte Carlo studies - 82.20.Wt Computational modeling; simulation     

Aerothermodynamic Analysis of a Reentry Brazilian Satellite

This work deals with a computational investigation on the small ballistic reentry Brazilian vehicle SAtélite de Reentrada Atmosférica (SARA). Hypersonic flows over the vehicle SARA at zero-degree angle of attack in chemical equilibrium and thermal nonequilibrium are modeled by the direct simulation Monte Carlo method, which has become the main technique for studying complex multidimensional rarefied flows, and which properly accounts for the nonequilibrium aspects of the flows. The emphasis of this paper is to examine the behavior of the primary properties during the high-altitude portion of SARA reentry. In this way, velocity, density, pressure, and temperature field are investigated for altitudes of 100, 95, 90, 85, and 80?km. In addition, comparisons based on geometry are made between axisymmetric and planar two-dimensional configurations. Some significant differences between these configurations were noted on the flowfield structure in the reentry trajectory. The analysis showed that the flow disturbances have different influence on velocity, density, pressure, and temperature along the stagnation streamline ahead of the capsule nose. It was found that the stagnation region is a thermally stressed zone. It was also found that the stagnation region is a zone of strong compression, high wall pressure. Wall pressure distributions are compared with those of available experimental data, and good agreement is found along the spherical nose for the altitude range investigated.     

Quantum dynamical semigroups and approach to equilibrium

For a quantum dynamical semigroup possessing a faithful normal stationary state, some conditions are discussed, which ensure the uniqueness of the equilibrium state and/or the approach to equilibrium for arbitrary initial condition.A fellowship from the Italian Ministry of Public Education is acknowledged.     

Experimental bifurcation analysis of an impact oscillator—Determining stability

We propose and investigate three different methods for assessing stability of dynamical equilibrium states during experimental bifurcation analysis, using a control-based continuation method. The idea is to modify or turn off the control at an equilibrium state and study the resulting behavior. As a proof of concept the three methods are successfully implemented and tested for a harmonically forced impact oscillator with a hardening spring nonlinearity, and controlled by electromagnetic actuators. We show that under certain conditions it is possible to quantify the instability in terms of finite-time Lyapunov exponents. As a special case we study an isolated branch in the bifurcation diagram brought into existence by a 1:3 subharmonic resonance. On this isola it is only possible to determine stability using one of the three methods, which is due to the fact that only this method guarantees that the equilibrium state can be restored after measuring stability.     

Dynamical evolution processes of traffic flow and travel cost in urban transportation networks

Considering such a fact that travellers dynamically adjust their routes and the resultant link traffic flows in a network evolve over time, this paper proposes a dynamical evolutionary model of the traffic assignment problem with endogenous origin-destination （OD） demands. The model＇s stability is analysed and the resultant user equilibrium （UE） state is shown to be stable under certain conditions. Numerical results in a grid network indicate that the model can generate convergent flow patterns and finally terminates at the UE state. Impacts by the parameters associated with OD demand function and link cost function are also investigated.     

Transition to chaos in continuous-time random dynamical systems

We consider situations where, in a continuous-time dynamical system, a nonchaotic attractor coexists with a nonattracting chaotic saddle, as in a periodic window. Under the influence of noise, chaos can arise. We investigate the fundamental dynamical mechanism responsible for the transition and obtain a general scaling law for the largest Lyapunov exponent. A striking finding is that the topology of the flow is fundamentally disturbed after the onset of noisy chaos, and we point out that such a disturbance is due to changes in the number of unstable eigendirections along a continuous trajectory under the influence of noise.     

Behaviours in a dynamical model of traffic assignment with elastic demand

This paper investigates the dynamical behaviour of network traffic flow. Assume that trip rates may be influenced by the level of service on the network and travellers are willing to take a faster route. A discrete dynamical model for the day-to-day adjustment process of route choice is presented. The model is then applied to a simple network for analysing the day-to-day behaviours of network flow. It finds that equilibrium is arrived if network flow consists of travellers not very sensitive to the differences of travel cost. Oscillations and chaos of network traffic flow are also found when travellers are sensitive to the travel cost and travel demand in a simple network.     

非线性切换系统的动力学行为分析

建立了周期切换下的非线性电路模型,基于子系统平衡点及其稳定性分析,分别给出了其相应的fold分岔和Hopf分岔条件,讨论了子系统在不同平衡态下由周期切换导致的各种复杂行为,指出切换系统的周期解随参数的变化存在着倍周期分岔和鞍结分岔两种失稳情形,并相应地导致不同的混沌振荡,进而结合系统轨迹及其相应的分岔分析,揭示了各种振荡模式的动力学机理. 关键词： 周期切换 倍周期分岔 鞍结分岔 混沌     

An algebraic condition for the approach to equilibrium of an open N-level system

We give an algebraic condition in order that a completely positive dynamical semigroup of an N-level system has a unique (invariant) equilibrium state and that every initial state approaches this equilibrium state as t . We apply our result to a semigroup arising in the weak coupling limit.     

Phänomenologische Zustandsgrößen,Regressions-Schwankungs-Sätze und Transportkoeffizienten in linearen Onsager-Systemen

Starting from Onsager's assumption that the dynamical equilibrium correlations can be separated into a microscopic and a hydrodynamic part it is shown how to obtain phenomenological state variables in non-equilibrium, regression fluctuation theorems and (in some important cases) microscopic representations of thermal transport coefficients. The results are demonstrated for “pure” heat conduction, but most of them can be easily extended to systems which are described initially by the densities of dynamical constants.     

Dynamical theory of a bidimensional system with an infinite number of degrees of freedom

The dynamical theory of a bidimensional model of hard squares with elastic collisions is presented. The time evolution is shown to exist on a large class of infinite configurations. Moreover, it is proved that any equilibrium state, that is any solution of the equilibrium equations, is concentrated on this set of allowed initial configurations and is invariant under the time evolution.     

两相流相空间多元图重心轨迹动力学特征

本文提出了一种新的混沌时间序列高维相空间多元图重心轨迹动力学特征提取方法. 在确定了最佳嵌入维数和延迟时间后, 将相空间中高维矢量点映射到二维平面的雷达图上, 相应地将相空间中高维矢量点变换为对应的几何多边形. 通过提取几何多边形的重心位置得到重心轨迹动力学演化特性, 并利用重心轨迹矩特征量区分不同性质的混沌时间序列. 在此基础上, 处理分析了气液两相流电导传感器动态信号, 发现高维相空间多元图重心轨迹矩特征量不仅可以辨识泡状流、段塞流和混状流, 而且为流型动力学演化机理提供了新的分析途径.     

Bernoulli property for a one-dimensional system with localized interaction

We consider a one-dimensional system of particles on the half line =[0, ] interacting through elastic collisions among themselves and with a wall at the origin. On the first particle a constant forceE is acting, no external forces act on the other particles. All particles are identical except the first one which has a larger mass. We prove that ifE is such that the Gibbs equilibrium state exists, the corresponding equilibrium dynamical system is a Bernoulli flow.On leave from Dipartimento di Matematica e Fisica, Università di Camerino, Camerino, Italy. Partially supported by NSF Grant DMR-81-14726