Christelle Miqueu

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...

Characterization of Adsorption-Induced Deformation Behaviors in Microporous Dipodal Organosilane-Based Hybrid Silica Films

Abstract The distinctively high surface area of nanoporous solids (pore size <100 nm) makes them one of the most relevant classes of materials in adsorption-related applications. During vapor adsorption, stresses arising at the fluid–solid interface due to strong interactions wit...