3D Harmonic Maxwell Solutions on Vector and Parallel Computers using Controllability and Finite Element Methods

Projet M3NWe consider the scattering problem for 3-D electromagnetic harmonic waves. The time-domain Maxwell's equations are solved and Exact Controllability methods improve the convergence of the solutions to the time-periodic ones for nonconvex obstacles. A least-squares formulation solved by a preconditioned conjugate gradient is introduced. The discretization is achieved in time by a centered finite difference scheme and in space by Lagrange finite elements. Numerical results for 3-D nonconvex scatterers illustrate the efficiency of the method on vector and parallel computers

Structural Characterization of Poly-l-lactic Acid (PLLA) and Poly(glycolic acid)(PGA) Oligomers

Structural characterization of poly-l-lactic acid (PLLA) and poly(glycolic acid) (PGA) oligomers containing three units was carried out with an atomistic approach. Oligomer structures were first optimized through quantum chemical calculations, using density functional theory (DFT); rotational barriers concerning dihedral angles along the chain were then investigated. Diffusion coefficients of l-lactic acid and glycolic acid in pure water were estimated through molecular dynamic (MD) simulations. Monomer structures were obtained with quantum chemical computation in implicit water using DFT method; atomic charges were fitted with Restrained Electrostatic Potentials (RESP) formalism, starting from electrostatic potentials calculated with quantum chemistry. MD simulations were carried out in explicit water, in order to take into account solvent presence