The role of hydrogen bonding in the dehydration of bioalcohols in hydrophobic pervaporation membranes

The dehydration of bioalcohols is considered one the major factors contributing to cost biofuel production. In this study, liquid phase separation water from methanol and ethanol in a siliceous MFI pervaporation membrane was studied by performing concentration gradient driven molecular dynamic (CGD-MD) simulations. CGD-MD simulations work imposing higher feed side lower permeate membrane. This creates across that facilitates diffusion molecules side, mimicking experimental set up. Fluxes methanol, were calculated single component permeation equimolar methanol–water ethanol–water mixture It found formed hydrogen bonds with silanol (Si-OH) groups on external surface did not enter simulation. While may suggest can be used effectively dehydrate bioalcohols, our showed permeated through when it either or ethanol. Furthermore, alcohol-water simulations, fluxes significantly than expected based their fluxes. A detailed analysis bonding revealed preferred making rather groups. resulted drifting along permeating alcohol while slowing between indicates possible achieve complete selectivity even if defect-free membranes manufactured; however, findings also hint at possibility functionalizing surfaces chemical will overcome water-alcohol retain order approach selectivity.