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Dehydration dynamics of bikitaite: Part II. Ab initio molecular dynamics study

Chiara Ceriani¹, Ettore Fois¹, Aldo Gamba¹, Gloria Tabacchi¹, Orazio Ferro^2,, Simona Quartieri³ and Giovanna Vezzalini^2,*

¹ Dipartimento di Scienze Chimiche, Fisiche e Matematiche, via Lucini 3, I-22100, Como, Italy
² Dipartimento di Scienze della Terra, Largo S. Eufemia, 19, I-41100 Modena, Italy
³ Dipartimento di Scienze della Terra, Salita Sperone 31, I-98166 Messina-Santa Agata, Italy

Correspondence: ^* E-mail: giovanna{at}unimo.it

High-temperature behavior and the process of thermal dehydration in the natural zeolite bikitaite have been studied by ab initio molecular dynamics simulations, and favorably compared with the X-ray powder diffraction data presented in Part I of this work (Ferro et al. 2003). The microscopic dynamical behavior of the extraframework species (water molecules and Li cations) has been characterized as a function of temperature. Two regimes have been detected, and the transition is characterized by the breaking of the one-dimensional water chain typical of bikitaite at room temperature. The elementary steps for the diffusion of water inside the bikitaite channels have been studied by means of a rare-events-sampling technique (Bluemoon Ensemble). The activation free-energy for a site-to-site water jump has been calculated and a mechanism for the dehydration process is proposed.

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