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Adsorption dans un milieu carboné lamellaire nanoporeux : simulation Monte Carlo Grand Canonique, synthèse et caractérisation

Abstract : Disordered nanoporous carbons are the good materials for capturing pollutants, including traces in wastewater. The phenomenon of adsorption at the origin of the retention of molecules is complex. However, depending on a multitude of factors : structure, morphology and loading of the carbonaceous surface, on the one hand, size/shapeand polarity of the molecule, on the other hand, the whole being dependent on pH and concentration. For a better understanding of the phenomenon, it is important to be able to study some parameters separately. In order to study the phenomenon of adsorption in aqueous medium on nanoporous carbons with structure and model morphology, nanoporous slit structures of turbostratic carbon type were generated numerically in C ++ language with thecalculation of the radial distribution function or pairs. The gas adsorption of a nonpolar or polar molecule and then oftwo polar molecules (H2O/CO2) and (H2O/C6H6O) was simulated by Grand Canonical Monte Carlo method on this model support (adsorption isotherm, adsorption heat, density of adsorbed molecules) as a function of temperature.The runtime has been drastically reduced by developing parallel codes optimized under MPI C ++. The influence of the shape and the pore size distribution was demonstrated by simulating the adsorption on the structure of an activated carbon already obtained by 3D reconstruction of the RMC type. Finally, from an experimental point of view, the intercalation of tetraalkylammonium ions electrochemically in slit carbons (HOPG and graphite) was explored in order to obtain nanoporous lamellar carbons ( ≈1 nm). The structure was characterized by X-ray diffraction.
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Daniella Nguemalieu Kouetcha. Adsorption dans un milieu carboné lamellaire nanoporeux : simulation Monte Carlo Grand Canonique, synthèse et caractérisation. Autre [cond-mat.other]. Université d'Orléans, 2017. Français. ⟨NNT : 2017ORLE2062⟩. ⟨tel-02000664⟩

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