A calorimetric and statistical mechanics study of water adsorption in zeolite NaY

Deuteron spin-lattice relaxation study of D2 secluded in the supercages of zeolite NaY

“…Consequently, the experimental data can be fitted with Eqs. (2) and (9) in the 65-110 K tempemture range. The continuous line in Fig.…”

“…This leads to the formation of a three-dimensional net of supercages (their diameter is about 1.18 nm), tetrahedrally connected by windows framed by rings of 12 oxygen atoms with a free aperture of about 0.8 nm [1]. The ratio of Si to Al is equal to 2.43 for zeolite NaY [2]. In the zeolite NaY there are three sites where charge-balancing cations may reside.…”

“…Benzene, molecules D z, H 2, HD in the zeolite cavities or fullerene, and alcohol in zeolite are examples of systems known and described in the literature [2,[6][7][8][9][10]. On the basis of these systems one may try to develop the theory of adsorption and transport of small molecules inside the closed regular structure.…”

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.…”

Adsorption of Water and Aromatics in Faujasite Zeolites: A Molecular Simulation Study

“…Being able to understand and predict the effect of water on fluid (such as hydrocarbons) adsorption is considered as a key challenge in the adsorption community today (see the Keynote Lecture of F. Meunier at FOA7 in Nagasaki (Meunier, 2001)). From the fundamental point of view, water in zeolites represents a model system for a wide range of experimental as well as theoretical investigations, aimed at understanding the effect of confinement on the structure (Ohba et al, 2004), dynamics (Devautour et al, 2001;Demontis and Suffritti, 1997) and thermodynamics (Boddenberg et al, 2002;Moose et al, 2001) of molecular fluids.…”