C D : a computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density

A program to compute many functions dependent on the electron density ρ(r) from the results of ab initio molecular calculations is presented. The program allows the generation of different one-, two-, and three-dimensional grids for further graphical representation or numerical analysis. Other options like extracting separate atom contributions to the function computed or locating maximum and minimum values are also implemented. A number of illustrative applications regarding different ρ(r)-dependent functions are presented and the performance and portability of the program is discussed.     

<Emphasis FontCategory="NonProportional">L</Emphasis>-Matrices and solvability of linear complementarity problems by a linear program-Matrices and solvability of linear complementarity problems by a linear program

The classes ofL ₁-matrices,L ₂-matrices,L ₃-matrices andW-matrices are introduced to study solvability of a linear complementarity problem via solving a linear program. Three sufficient conditions are presented to guarantee that a linear complementarity problem is solvable via a linear program. The new sufficient conditions are weaker than the ones introduced by Mangasarian. This fact is also illustrated by an example. Partially supported by NSFC. This author is also with College of Business Administration of Human University as a Lotus chair professor.     

Monte Carlo Simulation of Electron Transport and X-Ray Generation. II. Radiative Processes and Examples in Electron Probe Microanalysis

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.     

Dihydropyridine-based MCRs. New reaction pathways in the interaction with ethyl glyoxalate and non-aromatic amines

The Lewis acid-catalyzed interaction of dihydropyridines with ethyl glyoxalate and primary aliphatic amines yields, depending on the reaction conditions, bicyclic aminals or rearranged tetrahydropyridines in one-pot multicomponent reactions.     

On the evolution of sharp fronts for the quasi‐geostrophic equation

We consider the problem of the evolution of sharp fronts for the surface quasi‐geostrophic (QG) equation. This problem is the analogue to the vortex patch problem for the two‐dimensional Euler equation. The special interest of the quasi‐geostrophic equation lies in its strong similarities with the three‐dimensional Euler equation, while being a two‐dimen‐sional model. In particular, an analogue of the problem considered here, the evolution of sharp fronts for QG, is the evolution of a vortex line for the three‐dimensional Euler equation. The rigorous derivation of an equation for the evolution of a vortex line is still an open problem. The influence of the singularity appearing in the velocity when using the Biot‐Savart law still needs to be understood. We present two derivations for the evolution of a periodic sharp front. The first one, heuristic, shows the presence of a logarithmic singularity in the velocity, while the second, making use of weak solutions, obtains a rigorous equation for the evolution explaining the influence of that term in the evolution of the curve. Finally, using a Nash‐Moser argument as the main tool, we obtain local existence and uniqueness of a solution for the derived equation in the C^∞ case. © 2004 Wiley Periodicals, Inc.     

Un modèle mathématique de cyclone

The source waves are some particular solutions to genuinely non linear hyperbolic systems with a source term, whose propagation velocity is a constant determined by the roots of this source term. We propose a system of 2 equations on a 2 dimension space, which model the velocity field of the atmosphere near the ground. The source term is made of three parts: a given pressure gradient, a friction or aspiration effect and the Coriolis force. In the case where these parameters are constant, we build a solution which is a constant outside a circular crown. The internal circle represents the eye's wall of the hurricane and corresponds to a share shock wave. The external circle is a set generating the bifurcation which actually models the hurricane. To cite this article: A.-Y. LeRoux et al., C. R. Acad. Sci. Paris, Ser. I 339 (2004).     

Stable boundary layers in a diffusion problem with nonlinear reaction at the boundary

We prove the existence of nonconstant stable stationary solutions of an evolution problem with a nonlinear reaction acting on the boundary. These solutions present layers at certain points of the boundary. We also study the behavior of these solutions as the small parameter appearing in the equation approaches zero and show some stability properties of the profiles given by these equilibrium solutions.     

Principes de grandes déviations pour des processus de « coarse graining »

We improve the Large Deviations Principle satisfied by a Coarse Grained process already analyzed by Boucher, Ellis and Turkington [Ann. Probab. 27 (1999) 297–324]. To cite this article: J. Trashorras, C. R. Acad. Sci. Paris, Ser. I 336 (2003).     

A transport model for the evolution of urban systems

When comparing an urban system to an elasto-plastic lattice, an analogy to the solid state of matter can be exploited using the concepts of the band theory similarly. Thereafter, the population dynamics – in a region of certain stability in the state space and within appropriate energy bands – can be described in terms of Cellular Automata, with two mobile agents or pseudo particles: the inhabitant (representative of an average individual) and the recurson (representative of its multidimensional resources). As in the solid state, transition rules take the form of two coupled transport equations, comprising the terms equivalent to the generation-recombination and circulation processes. The first process can be compared to a predator–prey growth model, typical of Ecology; whereas the circulation process – composed of a drift component and a diffusion component – should be compared to the concentration-sprawl demographic balance seen in urban occupation and dynamics. Thus, it needs to be defined and determined an urban potential function, an equivalent population charge, mobility and diffusion parameters, as well as net growth factors. This analogy, discussed within the context of a case study for Great Mendoza, plausibly explains the varied growth rates of the political departments, as well as the principal urban trends for spatial occupation.