A test problem for molecular dynamics integrators

We derive a test problem for evaluating the ability of time-steppingmethods to preserve the statistical properties of systems inmolecular dynamics. We consider a family of deterministic systemsconsisting of a finite number of particles interacting on acompact interval. The particles are given random initial conditionsand interact through instantaneous energy- and momentum-conservingcollisions. As the number of particles, the particle density,and the mean particle speed go to infinity, the trajectory ofa tracer particle is shown to converge to a stationary Gaussianstochastic process. We approximate this system by one describedby a system of ordinary differential equations and provide numericalevidence that it converges to the same stochastic process. Wesimulate the latter system with a variety of numerical integrators,including the symplectic Euler method, a fourth-order Runge-Kuttamethod, and an energyconserving step-and-project method. Weassess the methods' ability to recapture the system's limitingstatistics and observe that symplectic Euler performs significantlybetter than the others for comparable computational expense.     

Radial and angular correlation in heliumlike ions

In the framework of nonrelativistic variational formalism a new type of basis set is proposed, to estimate separately the effect of radial and angular correlations on the ground‐state energy for helium isoelectronic sequence H^? to Ar¹⁶⁺. Effect of radial correlation is incorporated by using multiexponential functions arising from product basis sets suitably formed out of Slater‐type one‐particle orbitals. The angular correlation can be switched on by incorporating an expansion in terms of basis involving interparticle coordinates. With a set of six‐term Slater‐type one‐particle basis and five‐term interparticle expansion, the ground‐state energy of helium is estimated as ?2.9037236 (a.u.) compared with the multiterm variational estimates ?2.9037244 (a.u.) due to Pekeris and Thakkar and Smith and Drake. Matrix elements of different operators in the ground state have been calculated and found to be in good agreement with available accurate results. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

关于Banach空间中凸泛函的广义次梯度不等式

本文在前人^[1,2]的基础之上，以凸泛函的次梯度不等式为工具，将Jensen不等式推广到Banach空间中的凸泛函，导出了Banach空间中的Bochner积分型的广义Jensen不等式，给出其在Banach空间概率论中某些应用，从而推广了文献[3—6]的工作．     

Methods for implementing the stream boundary condition in DSMC computations

In the direct simulation Monte‐Carlo (DSMC) method for simulating rarefied gas flows, the velocities of simulator particles that cross a simulation boundary and enter the simulation space are typically generated using the acceptance–rejection procedure that samples the velocities from a truncated theoretical velocity distribution that excludes low and high velocities. This paper analyses an alternative technique, where the velocities of entering particles are obtained by extending the simulation procedures to a region adjacent to the simulation space, and considering the movement of particles generated within that region during the simulation time step. The alternative method may be considered as a form of acceptance–rejection procedure, and permits the generation of all possible velocities, although the population of high velocities is depleted with respect to the theoretical distribution. Nevertheless, this is an improvement over the standard acceptance–rejection method. Previous implementations of the alternative method gave a number flux lower than the theoretical number required. Two methods for obtaining the correct number flux are presented. For upstream boundaries in high‐speed flows, the alternative method is more computationally efficient than the acceptance–rejection method. However, for downstream boundaries, the alternative method is extremely inefficient. The alternative method, with the correct theoretical number flux, should therefore be used in DSMC computations in favour of the acceptance–rejection method for upstream boundaries in high‐speed flows. Copyright © 2003 John Wiley & Sons, Ltd.     

Critical Point Theorems and Applications to Differential Equations

This paper contains a generalization of the well-known Palais-Smale and Cerami compactness conditions. The compactness condition introduced is used to prove some general existence theorems for critical points. Some applications are given to differential equations.     

Cauchy problems for linear thermoelastic systems of type III in one space variable

The goal of the paper is to analyse properties of solutions for linear thermoelastic systems of type III in one space variable. Our approach does not use energy methods, it bases on a special diagonalization procedure which is different in different parts of the phase space. This procedure allows to derive explicit representations of solutions. These representations help to prove results for well‐posedness of the Cauchy problem, L^P–L^q decay estimates on the conjugate line and results for propagation of singularities. Copyright © 2005 John Wiley & Sons, Ltd.     

Collaborative distributed decision making for large scale disaster relief operations: Drawing analogies from robust natural systems

One of the most ignored, but urgent and vital challenges confronting society today is the vulnerability of urban areas to extreme events. Current organization of response systems, predominantly based on a command and control model, limits their effectiveness and efficiency. Particularly, in decision‐making processes where a large number of actors may be involved. In this article, a new distributed collaborative decision‐making model is proposed to overcome command and control limitations encountered in stressful, hostile, chaotic, and large‐scale settings. This model was derived by borrowing concepts from the collective decision making of honeybees foraging, a successful process in solving complex tasks within complex settings. The model introduced in this article was evaluated through differential equations, i.e., continuous analysis, and difference equations, i.e., discrete analysis. The most important result found is that the best available option in any large‐scale decision‐making problem can be configured as an attractor, in a distributed and timely manner. We suggest that the proposed model has the potential to facilitate decision‐making processes in large‐scale settings. © 2005 Wiley Periodicals, Inc. Complexity 11:28–38, 2005     

Computations of two passing‐by high‐speed trains by a relaxation overset‐grid algorithm

This paper presents a relaxation algorithm, which is based on the overset grid technology, an unsteady three‐dimensional Navier–Stokes flow solver, and an inner‐ and outer‐relaxation method, for simulation of the unsteady flows of moving high‐speed trains. The flow solutions on the overlapped grids can be accurately updated by introducing a grid tracking technique and the inner‐ and outer‐relaxation method. To evaluate the capability and solution accuracy of the present algorithm, the computational static pressure distribution of a single stationary TGV high‐speed train inside a long tunnel is investigated numerically, and is compared with the experimental data from low‐speed wind tunnel test. Further, the unsteady flows of two TGV high‐speed trains passing by each other inside a long tunnel and at the tunnel entrance are simulated. A series of time histories of pressure distributions and aerodynamic loads acting on the train and tunnel surfaces are depicted for detailed discussions. Copyright © 2004 John Wiley & Sons, Ltd.