An analysis of over-relaxation in a kinetic approximation of systems of conservation laws

The over-relaxation approach is an alternative to the Jin–Xin relaxation method in order to apply the equilibrium source term in a more precise way. This is also a key ingredient of the lattice Boltzmann method for achieving second-order accuracy. In this work, we provide an analysis of the over-relaxation kinetic scheme. We compute its equivalent equation, which is particularly useful for devising stable boundary conditions for the hidden kinetic variables.     

An efficient numerical scheme for precise time integration of a diffusion-dissolution/precipitation chemical system

A numerical scheme based on an operator splitting method and a dense output event location algorithm is proposed to integrate a diffusion-dissolution/precipitation chemical initial-boundary value problem with jumping nonlinearities. The numerical analysis of the scheme is carried out and it is proved to be of order 2 in time. This global order estimate is illustrated numerically on a test case.

     

Latex particles bearing hydrophilic grafted hairs with controlled chain length and functionality synthesized by reversible addition–fragmentation chain transfer

A method is described for synthesizing latex particles with anchored hairs by the grafting of hydrophilic chains, synthesized by reversible addition–fragmentation chain transfer, onto functionalized latex particles. These have the potential to bind biologically active species. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 1188–1195, 2003     

Synthesis and biomimetic rearrangement of a chiral diterpene dioxide

As pan of a biomimetic approach towards me marine triterpene teurilene (2), the synthesis of the chiral diepoxide 3 is described. Aiming at the synthesis of the squalene tetraepoxide 1, double Sharpless epoxidation led to the intermediate bisglycidic alcohol 7 being subject to a stereochemical analysis.     

Discrete duality finite volume schemes for Leray−Lions−type elliptic problems on general 2D meshes

Discrete duality finite volume schemes on general meshes, introduced by Hermeline and Domelevo and Omnès for the Laplace equation, are proposed for nonlinear diffusion problems in 2D with nonhomogeneous Dirichlet boundary condition. This approach allows the discretization of non linear fluxes in such a way that the discrete operator inherits the key properties of the continuous one. Furthermore, it is well adapted to very general meshes including the case of nonconformal locally refined meshes. We show that the approximate solution exists and is unique, which is not obvious since the scheme is nonlinear. We prove that, for general W^?1,p′(Ω) source term and W^1‐(1/p),p(?Ω) boundary data, the approximate solution and its discrete gradient converge strongly towards the exact solution and its gradient, respectively, in appropriate Lebesgue spaces. Finally, error estimates are given in the case where the solution is assumed to be in W^2,p(Ω). Numerical examples are given, including those on locally refined meshes. © 2006 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2007     

How electrons guard the space: shape optimization with probability distribution criteria

Efficient formulas for computing the probabilities of finding exactly electrons in an arbitrarily chosen volume ³ for Hartree–Fock wavefunctions are presented. These formulas allow the use of shape optimization techniques, such as level set methods, for optimizing with respect to various criteria involving such probabilities. The criterion defined as the difference between the Hartree–Fock and the independent-particle model probabilities of finding electrons in stresses the quantum effects due to the Pauli principle. We have implemented a 2D level set method for optimizing this criterion in order to study spatial separation of electron pairs in linear molecules. The method is described and the illustrative example of the BH molecule is reported.Contribution to the Jacopo Tomasi Honorary Issue