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 [5,6]. 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, the use of ab initio modeling open the path to an integrated approach for the development of optimized nanomaterials and processes in the fields of catalysis and environment.

Keywords : Density Functional Theory, Ab initio Molecular Dynamics, zeolites, adsorption, catalysis, biomass, nuclear safety

References
[1] S. Chibani, M. Chebbi, S. Lebègue, Bučko, M. Badawi, J. Chem. Phys. 144 (2016) 244705. 
[2] M. Chebbi, S. Chibani, J.-F. Paul, L. Cantrel, M. Badawi, Micropor. Mesopor. Mater. 239 (2017) 111. 
[3] H. Jabraoui, E. P. Hessou, S. Chibani, L. Cantrel, S. Lebègue, M. Badawi, Appl. Surf. Sci. 485 (2019) 56.
[4] T. Bučko, S. Chibani, J.-F. Paul, L. Cantrel, M. Badawi, Phys. Chem. Chem. Phys. 19 (2017) 27530.
[5] M. Badawi et al., Journal of Catalysis 282 (2011) 155-164.
[6] Y. Berro, S. Gueddida, S. Lebègue, A. Pasc, …, M. Badawi, Appl. Surf. Sci. 494 (2019) 721.

Michaël Badawi (born on 15/04/1981) is Associate Professor Habilitate in the LPCT (Laboratory of Theoretical Physics and Chemistry) lab, CNRS - University of Lorraine. After of a experimental PhD thesis (Poitiers, 2008) in heterogeneous catalysis, he turned out to molecular modelling of interaction between molecules and surfaces, trying to explain at a molecular scale various experimental results. During his postdoc toral stays (Lille, Poitiers, Cadarache) he has studied materials such as molybdenum sulfides and zeolites for the production of energy and air depollution using periodic density functional calculations. In 2010 he joined as a postdoctoral fellow the Institut de Radioprotection et de Sureté Nucléaire(IRSN) in Cadarache (south of France) where he worked on the modelling of radioactive releases from nuclear power plants in case of severe accident.
His research focus on the in silico design of materials for environmental applications using modern atomistic simulation techniques such as ab initio molecular dynamics. He now leads a group composed of 4 PhD and 4 postdocs. He is co-author of about 95 publications (cited 1400 times according to Google Scholar) and 90 communications.