The main focus of the Computational Laboratory for Porous Materials is nanoporous materials, solids with pores of 100 nanometers and below. Such materials play a significant role in both nature and technology. Synthetic nanoporous materials are widely used in the chemical industry as adsorbents, catalysts and separation membranes, among other uses. Naturally occurring nanoporous materials include coal and shale, key fuels in the production of energy. Another research focus is soot agglomerates, which are not porous, but rather nanostructured materials with features on the same scale as nanoporous solids. We work on the wide spectrum of phenomena related to the interfaces between these nanoporous or nanostructured solids and fluids: fluids adsorption, fluids transport and the propagation of ultrasound in fluid-saturated porous media, to name a few. Our approaches are purely theoretical; we use various modeling techniques to represent phenomena at the nanoscale: Monte Carlo simulations, molecular dynamics, density functional theory and finite element analysis.
Density functional theory
Finite element method