Effect of porous carbons morphology on gas diffusion

SOLANA DI PINO; VERONICA M. SANCHEZ

Conferencia; 2020 Express Conference on the Physics of Materials and its application in Energy and Environment; 2020

Gas diffusion inside porous carbons is an interesting fenomena to study because of its technological applications such as gas separation membranes, natural reservoirs modeling, batteries electrodes, among others. In this line, we studied the diffusion of three gases (O2, CO2, CH4) in three materials: a carbon nanotube (CNT), a model of amorphous carbon (aC) and a carbon nanotube with rugosity (CNTr). The aC model was built using the Liquid Quench Molecular Dynamics methodology. It was determined that the aC model had a predominantly graphitic structure, chemically comparable with the other two materials.It was observed that a proper sampling is needed to determine the self diffusion coefficient (Ds).The results showed that the Ds decreased as the mass of the molecule increased in all materials and a significant reduction in the Ds for the aC and CNTr compared with the CNT was observed. This indicates that it is important to consider the morphology of the materials so as to capture the dynamic properties of a system.At the moment we are studying the confinement effect on carbon structures with smaller pores.