Raphaël Labeyrie

Predicting methane and nitrogen adsorption in ZSM-5 and FAU-13X zeolites with a SAFT-VR-Mie classical density functional theory

We present a classical density functional theory (cDFT) framework based on the SAFT-VR-Mie equation of state for the prediction of gas adsorption in zeolitic materials, using a fully three-dimensional atomistic external potential built directly from crystallographic data. The app...