Issue 40, 2013

Water adsorption in hydrophilic zeolites: experiment and simulation

Abstract

We have measured experimental adsorption isotherms of water in zeolite LTA4A, and studied the regeneration process by performing subsequent adsorption cycles after degassing at different temperatures. We observed incomplete desorption at low temperatures, and cation rearrangement at successive adsorption cycles. We also developed a new molecular simulation force field able to reproduce experimental adsorption isotherms in the range of temperatures between 273 K and 374 K. Small deviations observed at high pressures are attributed to the change in the water dipole moment at high loadings. The force field correctly describes the preferential adsorption sites of water at different pressures. We tested the influence of the zeolite structure, framework flexibility, and cation mobility when considering adsorption and diffusion of water. Finally, we performed checks on force field transferability between different hydrophilic zeolite types, concluding that classical, non-polarizable water force fields are not transferable.

Graphical abstract: Water adsorption in hydrophilic zeolites: experiment and simulation

Article information

Article type
Paper
Submitted
11 Jul 2013
Accepted
15 Aug 2013
First published
19 Aug 2013

Phys. Chem. Chem. Phys., 2013,15, 17374-17382

Water adsorption in hydrophilic zeolites: experiment and simulation

J. M. Castillo, J. Silvestre-Albero, F. Rodriguez-Reinoso, T. J. H. Vlugt and S. Calero, Phys. Chem. Chem. Phys., 2013, 15, 17374 DOI: 10.1039/C3CP52910J

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