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171.
In this paper we develop a numerical method for computing higher order local approximations of center manifolds near steady states in Hamiltonian systems. The underlying system is assumed to be large in the sense that a large sparse Jacobian at the equilibrium occurs, for which only a linear solver and a low-dimensional invariant subspace is available. Our method combines this restriction from linear algebra with the requirement that the center manifold is parametrized by a symplectic mapping and that the reduced equation preserves the Hamiltonian form. Our approach can be considered as a special adaptation of a general method from Numer. Math. 80 (1998) 1-38 to the Hamiltonian case such that approximations of the reduced Hamiltonian are obtained simultaneously. As an application we treat a finite difference system for an elliptic problem on an infinite strip. 相似文献
172.
饮食中微量元素砷的分布规律与人体健康关系 总被引:3,自引:1,他引:2
采用催化动力学光度法测定了六大类(共三十种)样品中的总砷含量,探讨了砷在食品中的分布规律,建立了砷在人体中的安全系效和积累系效的效学评价公式,用于评价砷与人体健康的关系,这对人们选择食物有一定的指导意义。 相似文献
173.
Massimo Camarda Antonino La Magna Francesco La Via 《Journal of computational physics》2007,227(2):1075-1093
A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach. 相似文献
174.
Reduction of tetranuclear heterometallic complex Mo2Mg2 was simulated using the B3LYP and PBE density functional methods. The results of geometry calculations of the initial complex
[MoVIO2Mg(MeOH)2(OMe)4]2 and a partially reduced MoV complex are in good agreement with experimental data. The reduced MoIII complex is characterized by a decrease in the binding energy of aqua ligands. Structural rearrangement of the complex with
release of a coordination position at the Mo atoms requires small energy expenditure. One can assume that the reduction of
the polynuclear complex causes overcrowding of its coordination sphere, which favors formation of dinitrogen complexes.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 441–457, March, 2008. 相似文献
175.
Enrique Bendito ngeles Carmona Andr s M. Encinas 《Applied Numerical Mathematics》2004,50(3-4):343-370
Our aim is to set the foundations of a discrete vectorial calculus on uniform n-dimensional grids, that can be easily reformulated on general irregular grids. As a key tool we first introduce the notion of tangent space to any grid node. Then we define the concepts of vector field, field of matrices and inner products on the space of grid functions and on the space of vector fields, mimicking the continuous setting. This allows us to obtain the discrete analogous of the basic first order differential operators, gradient and divergence, whose composition define the fundamental second order difference operator. As an application, we show that all difference schemes, with constant coefficients, for first and second order differential operators with constant coefficients can be seen as difference operators of the form
for suitable choices of q,
and
. In addition, we characterize special properties of the difference scheme, such as consistency, symmetry and positivity in terms of q,
and
. 相似文献
176.
Lisa F. Shatz 《国际流体数值方法杂志》2004,44(2):147-174
The indirect boundary element method was used to study the hydrodynamics of oscillatory viscous flow over prolate and oblate spheroids, and over hemispheroidal bodies hinged to a plate. Analytic techniques, such as spheroidal coordinates, method of images, and series representations, were used to make the numerical methods more efficient. A novel method for computing the hydrodynamic torque was used, since for oscillatory flow the torque cannot be computed directly from the weightings. Instead, a Green's function for torque was derived to compute the torque indirectly from the weightings. For full spheroids, the method was checked by comparing the results to exact solutions at low and high frequencies, and to results computed using the singularity method. For hemispheroids hinged to a plate, the method for low frequencies was checked by comparing the results to previous results, and to exact solutions at high frequencies. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
177.
Madalina Deaconu Nicolas Fournier Etienne Tanré 《Methodology and Computing in Applied Probability》2003,5(2):131-158
By continuing the probabilistic approach of Deaconu et al. (2001), we derive a stochastic particle approximation for the Smoluchowski coagulation equations. A convergence result for this model is obtained. Under quite stringent hypothesis we obtain a central limit theorem associated with our convergence. In spite of these restrictive technical assumptions, the rate of convergence result is interesting because it is the first obtained in this direction and seems to hold numerically under weaker hypothesis. This result answers a question closely connected to the Open Problem 16 formulated by Aldous (1999). 相似文献
178.
Theoretical models for Monte Carlo simulation of radiative processes, i.e. bremsstrahlung and characteristic x-ray emission, are presented. Possible strategies for simulating electron transport are briefly described. For mechanisms involving energy loss and angular deflections, difficulties for strict implementation of accurate numerical differential cross sections still remain due to the strong correlations between these variables. Practical solutions for the case of inelastic collisions and bremsstrahlung emission are described. Comparisons of simulation results with experimental data for several problems of interest in electron probe microanalysis are presented. 相似文献
179.
Software Cold Test Simulation of Coupled Cavity Slow-Wave Structure in Millimeter Wave TWT 总被引:2,自引:0,他引:2
In this paper, the software cold-test simulation method to obtain RF dispersion, interaction impedance by MAFIA software is discussed considering effect of the conducting barrel in the millimeter-wave TWT. The dispersion simulation result is obtained more consistent with experiment data than the method that ignoring effect of the conducting barrel. By changing the structure parameter, high frequency characteristic will be affected. The change relationship of high frequency characteristic with structure parameter is obtained. The different calculation methods of the interaction impedance are discussed. These results are received and are consistent with experiment data. 相似文献
180.
S. F. Chekmarev R. Mitri V. Bonaci-Koutecký 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):45-48
The ab initio molecular
dynamics (AIMD) [1] is combined with the heuristic, successive
confinement method of surveying a potential energy surface (PES)
[2], thereby offering a framework for the simulation study of
kinetics and equilibrium properties of metallic clusters. This
approach is applied to the study of Au4,
a cluster possessing a simple but specific PES, which consists
of very shallow and deep basins and due to this presents a
challenge to the conventional AIMD methods. Among other things,
the probabilities of the transitions between isomers have been
found, and on this basis, both the time-dependent and
equilibrium populations of the isomers have been calculated for
the conditions typical of the NeNePo experiments [3] in the
femtosecond pump-probe spectroscopy. 相似文献