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Microscopic investigations of CO2 capture and scattering on liquid gas interface (CAPZEO)
Date du début: 1 oct. 2012, Date de fin: 30 sept. 2016 PROJET  TERMINÉ 

"The ‘CapZeo’ IRSES exchange programme gathers four partners, three from Europe (Université Paris-Est Marne-la-Vallée, France – UPEMLV, Instituto de Estructura de la Materia, Spain – CSIC, and University of Hull, United Kingdom) and one partner from Morocco (Université Mohamed V-Agdal Rabat, Morocco – UM5A).Three from Europe (UPEMLV, CSIC and UULM) and one from Morocco (UM5A).This project includes an international symposium, a summer school and two scientific work packages. The first scientific work package focuses on the electronic structure calculations necessary to model the adsorption of CO2 on the Zeolitic Imidazolate Frameworks (ZIFs) at the atomic level. The parameters for the interaction between ZIFs-CO2 and CO2-CO2 pairs will be deduced and optimised, in order to maximise the capture of CO2. These microscopic parameters will be incorporated later into the macroscopic description to investigate the dependence on pressure and temperature of the adsorption process. The second scientific work package deals with the theoretical study of CO2 scattering on a liquid-gas interface at the microscopic level. The liquid side of the interface is modelled by a monolayer of ZIFs subunits adsorbed on a gold surface. The stereodynamics of CO2 scattering on these model surfaces will be treated."



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