Water adsorption in hydrophilic zeolites: Experiment and simulation

Juan Manuel Castillo, Juaquin Silvestre-Albero, Francisco Rodriguez-Reinoso, Thijs J.H. Vlugt, Sofia Calero

Research output: Contribution to journalArticleAcademicpeer-review

66 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)17374-17382
Number of pages9
JournalPhysical Chemistry Chemical Physics
Issue number40
Publication statusPublished - 28 Oct 2013
Externally publishedYes


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