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Grand Canonical Monte Carlo simulations combined with adsorption measurements have been carried out to gain further insight into the CO2 adsorption process at the microscopic scale in both LiY and NaY faujasites at various temperatures. A new Li+−CO2 force field derived by ab initio calculations was validated by a reasonable agreement between the simulated isotherms and those obtained by experiments...
Quasi-elastic Neutron Scattering combined with Molecular Dynamics simulations have been carried out to gain further insight into the CO2 dynamics in LiY and NaY Faujasites. In both materials, it was pointed out that the transport diffusivity (DT) increases with the loading whereas the self diffusivity (DS) decreases. In addition, it was shown that LiY exhibits a significant slower CO2 self diffusivity...
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