Molecular dynamics study of hydrated faujasite-type zeolites.
Molecular dynamics (MD) simulations of hydrated zeolite NaX (Si/Al = 1.0) and NaY (Si/Al = 2.0) were done at a temperature of 300 K. The calculation results show that the adsorption of water occurs via a three-step mechanism in zeolite NaX: (1) adsorption around Na, (2) formation of a monolayer on the walls, and (3) pore filling in the supercage during which adsorbed water molecules are localized around the 12-membered rings. Zeolite NaY adsorbs in a similar manner. However, at intermediate hydration states, cluster formation occurs around Na instead of monolayer formation. The calculated energy distribution functions suggest that in zeolite NaX, the water vapor adsorption can be expressed by using the Langmuir model with two adsorption sites, but in zeolite NaY, it is not Langmuir-type adsorption.