Asst Professor, University of Lorraine, France
Title: In silico design of nanomaterials for environnemental and catalytic applications
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.