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Modeling of diffusion and reaction kinetics in nanoporous materials. (3E011610)

My project is situated in the field of porous materials. These condensed state materials require a multi-scale approach, because processes occur on a range of time and length scales: from quantum pgysics/chemistry at the atomistic scale up to diffusion at the nanoscale. This project will study the materials with computer experiments, in order to use the new chemical/physical insights about diffusion, adsorption and kinetics for the engineering and design of new materials.

Date:1 Oct 2010  →  30 Sep 2016
Keywords:molecular modeling, diffusion, reaction kinetics, adsorption, porous materials
Disciplines:Atomic and molecular physics, Other materials engineering, Semiconductor materials, Materials science and engineering, Other chemical sciences, Physical chemistry, Theoretical and computational chemistry, Ceramic and glass materials