998 resultados para Theoretische Chemie, Coupled-Cluster-Theorie
Resumo:
An efficient method for solving the spatially inhomogeneous Boltzmann equation in a two-term approximation for low-pressure inductively coupled plasmas has been developed. The electron distribution function (EDF), a function of total electron energy and two spatial coordinates, is found self-consistently with the static space-charge potential which is computed from a 2D fluid model, and the rf electric field profile which is calculated from the Maxwell equations. The EDF and the spatial distributions of the electron density, potential, temperature, ionization rate, and the inductive electric field are calculated and discussed. (C) 1996 American Institute of Physics.
Resumo:
Based upon the spatially inhomogeneous Boltzmann equation in two-term approximation coupled with electromagnetic and fluid model analysis for the recently developed inductively coupled plasma sources, a self-consistent electron kinetic model is developed. The electron distribution function, spatial distributions of the electron density and ionization rate are calculated and discussed.
Resumo:
A coupled map lattices with convective nonlinearity or, for short, Convective Coupled Map (CCM) is proposed in this paper to simulate spatiotemporal chaos in fluid hows. It is found that the parameter region of spatiotemporal chaos can be determined by the maximal Liapunov exponent of its complexity time series. This simple model implies a similar physical mechanism for turbulence such that the route to spatiotemporal chaos in fluid hows can be envisaged.
Resumo:
Using spatially averaged global model, we succeed in obtaining some plasma parameters for a low pressure inductively coupled plasma source of our laboratory. As far as the global balance is concerned, the models can give reasonable results of the parameters, such as the global electron temperature and the ion impacting energy, etc. It is found that the ion flow is hardly affected by the neutral gas pressure. Finally, the magnetic effects are calculated by means of the method. The magnetic field can play an important role to increase plasma density and ion current.
Resumo:
The pattern selection of one-dimensional coupled map lattices is studied in this paper. It is shown by spatiotemporal variable separation that there exists a threshold wavelength in pattern selection which possesses wave-like structures in space and periodic chaotic motion in time.
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A formulation for coupled flow-deformation analysis of methane-hydrate extraction problems is presented. By assuming that the hydrate does not flow, a two phase flow formulation is considered, based on Darcy's law and capillary pressure relation. The formulation is implemented in the finite difference code FLAC. The code was used to investigate the stability of a methane extraction well by depressurizing the well. © 2005 Taylor & Francis Group, London.
Resumo:
In this paper we introduce four scenario Cluster based Lagrangian Decomposition (CLD) procedures for obtaining strong lower bounds to the (optimal) solution value of two-stage stochastic mixed 0-1 problems. At each iteration of the Lagrangian based procedures, the traditional aim consists of obtaining the solution value of the corresponding Lagrangian dual via solving scenario submodels once the nonanticipativity constraints have been dualized. Instead of considering a splitting variable representation over the set of scenarios, we propose to decompose the model into a set of scenario clusters. We compare the computational performance of the four Lagrange multiplier updating procedures, namely the Subgradient Method, the Volume Algorithm, the Progressive Hedging Algorithm and the Dynamic Constrained Cutting Plane scheme for different numbers of scenario clusters and different dimensions of the original problem. Our computational experience shows that the CLD bound and its computational effort depend on the number of scenario clusters to consider. In any case, our results show that the CLD procedures outperform the traditional LD scheme for single scenarios both in the quality of the bounds and computational effort. All the procedures have been implemented in a C++ experimental code. A broad computational experience is reported on a test of randomly generated instances by using the MIP solvers COIN-OR and CPLEX for the auxiliary mixed 0-1 cluster submodels, this last solver within the open source engine COIN-OR. We also give computational evidence of the model tightening effect that the preprocessing techniques, cut generation and appending and parallel computing tools have in stochastic integer optimization. Finally, we have observed that the plain use of both solvers does not provide the optimal solution of the instances included in the testbed with which we have experimented but for two toy instances in affordable elapsed time. On the other hand the proposed procedures provide strong lower bounds (or the same solution value) in a considerably shorter elapsed time for the quasi-optimal solution obtained by other means for the original stochastic problem.
Resumo:
We present a scheme to generate clusters submodels with stage ordering from a (symmetric or a nonsymmetric one) multistage stochastic mixed integer optimization model using break stage. We consider a stochastic model in compact representation and MPS format with a known scenario tree. The cluster submodels are built by storing first the 0-1 the variables, stage by stage, and then the continuous ones, also stage by stage. A C++ experimental code has been implemented for reordering the stochastic model as well as the cluster decomposition after the relaxation of the non-anticipativiy constraints until the so-called breakstage. The computational experience shows better performance of the stage ordering in terms of elapsed time in a randomly generated testbed of multistage stochastic mixed integer problems.
Resumo:
Lan honekin Donostiako bizitza kalitatea ikertu nahi dute, hau da etxebizitzetako bizilagunen eta etxebizitzen egitura eta erabileraren arteko erlazio posiblea. Biztanle mota, etxebizitza mota eta Donostiako eremu homogeneoen arteko lotura bilatzen saiatuko dira, Aldagai Anitzeko Analisia, batez ere Osagai Nagusizko Analisia, erabiliz aldagai kopurua murrizteko eta faktore edo osagai gutxitan aldagaien informazio gehiena jasotzeko. Jarraian, Cluster aplikatuko dute auzo homogeneoen taldeak osatzeko.