Structural study of water/alcohol mixtures adsorbed in MFI and MEL porosils

• Recovery of alcohols from aqueous media by adsorption onto silicicalite-1 and silicalite-2 Pore filling mechanisms are mostly driven hydrogen bonding Coordination with the zeolite is mainly controlled energetic entropic factors for water respectively Despite MFI/MEL methanol/ethanol similarities, affected co-adsorbed alcohol Relatively more selective short into MFI compared to MEL Ethanol other biofuels produced during biomass conversion must be separated fermentation broth (mainly water) before being used as a fuel. This can addressed adsorption-based separation using porous materials. The key objective this study obtain molecular understanding in pure-silica zeolites, particularly silicalite-1 (MFI-type zeolite) (MEL-type zeolite). Molecular simulation techniques purpose. They provide information on configuration fluids, so microscopic network structure adsorbed polar molecules characterized specific criterion formation. We conducted Grand-Canonical Monte Carlo simulations compute isotherms pure liquid alcohol/water binary mixtures throughout composition range. structurally very similar, we found differences adsorption, which related underlying behavior. While intrusion occurs applying pressure due stronger water-water than water-silicalite interactions, notable mixture first bond formation then self-association. A higher degree clustering zeolite, promoted its straight channels, leads relatively lower uptakes latter (in favor molecules).