Adsorption of water vapor on X and Y zeolites exchanged with barium

Confinement effect on the hydrated electron behaviour

“…The maximum of adsorption of ∼ 287 water molecules compares well with those measured experimentally of ∼ 260 for sodium containing faujasites NaY and NaX. [29,30] At such loadings, all water molecules are located in the supercages of the zeolite only. This agrees with previous water adsorption studies in which it was found that water fills the sodalite cages only if there are cations in these small cages (i.e.…”

Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

“…In any case, flexible water models could be interesting when studying mixtures of water with large molecules or interaction with ions, as it has been shown that flexibility and polarisability can be important in this case [14,46,47]. No hydrolysis is observed in the adsorption of water in zeolites due to the weak interaction of water with the zeolite [48,49], so this effect was not included in our simulations.…”

Water adsorption in hydrophobic MOF channels

“…The behaviour of water confined in spaces of nanoscopic dimension is an important issue in many areas of science and technology. 12,13 The special case where the confining matrix is hydrophobic, in particular, has attracted a lot of interest in the past decade. There are many systems for which water adsorption in hydrophobic spaces is relevant, including activated carbons and all-silica zeolites, 14,15 functionalised or coated mesoporous materials 16 as well as biological channels 17,18 and protein cavities.…”