Asst Professor, University of Lorraine, France
Nowadays the degree of sophistication of atomistic simulations based on density functional theory (DFT) can be very high and "numerical experiments" can be realized [1-5]. Combining different atomistic simulation techniques such as ab initio molecular dynamics with advanced method such many-body schemes to take into account non-local dispersion forces, one can accurately predict adsorption enthalpies of molecules in nanoporous materials. This allows a fast screening of a large number of formulations to design efficient and selective adsorbents with optimized properties for various applications. The use of atomics simulations also helps to understand at a molecular level the interactions between molecules and materials. We will give some applications of these modeling tools for the selective capture of radioactive iodine in case of nuclear severe accident [1-4] and for the production of biofuels from biomass waste . Surface or catalytic reaction mechanisms can be also computed to identify the key steps in a specific process [4,5]. In close connection with experiments, this theoretical methodology open the path to an integrated approach for the development of optimized nanomaterials and processes in the fields of catalysis and environment.