Laboratoire Charles Coulomb UMR 5221 CNRS/UM2 (L2C)


Accueil > La Recherche > Axes & Equipes > Nanostructures & Spectroscopies > Equipe : Nanomatériaux > Thème : Dopage, confinement et fonctionnalisation dans les nanotubes

Modeling of adsorption in/on carbon nanostructures

par Sébastien LAYSSAC - publié le , mis à jour le


During the last half of century computational physics has grown in scope and importance to a point where it became a third part of the traditional division between experimental and theoretical physics. Computer simulations second the real experiment and bring an additional insight, at the microscopic level, into the behavior exhibited by complex systems, comprised of thousands to millions of atoms and with large numbers of degrees of freedom. Currently, the computation research program of the group focus on surface physics and adsorption-related phenomena, with three major topics :

Modeling of adsorption in confined geometries and on heterogeneous substrates.

The adsorption mechanism in nanoporous materials is very sensitive to intricate local and global pore geometries, which include the possible heterogeneity of the adsorbing surface, pore size distributions, heterogeneous modulation of the pore size along the pore axis, and/or pores interconnectivity. Usually, experimental adsorption isotherms are used to characterize the adsorbing (macroscopic) materials and to deduce information about the microscopic parameters. This interpretation is not always unique because the observed isotherms, of apparently similar forms, may result from very different particular microscopic adsorption mechanisms. In such cases, only appropriate theoretical models can enhance our understanding of those mechanisms.

Heterogeneous adsorbing surface : a 3-site lattice model - © L2C

Recent publication : Langmuir 24, 2008, pp.4013-4019