Sommaire:

In my previous research works, I studied with molecular modeling various materials, porous or not, either porous clays or silica surfaces, porous electrodes of supercapacitors and carbon or boron nitride nanotubes. For all the projects, one leitmotif has always been to work with experimentalists or compare the results to experimental data ; for example, electrochemical experiments for supercapacitors, or infrared spectroscopy for adsorption on silicas. Depending on the problematics, the materials were studied at multiple scales, either by quantum chemistry, Monte Carlo or molecular or brownian dynamics. I will present some key results, pointing out the dynamics of molecules in porous media and the adsorption at the quantum scale.

Pour plus d'informations, merci de contacter Ispas S.