Structure and Self-Diffusion of Water Molecules in Chabazite: A Molecular Dynamics Study
Document Type
Article
Publication Date
10-11-2007
Department
Physics and Astronomy
School
Mathematics and Natural Sciences
Abstract
Using classical molecular dynamics (MD) simulations, we have studied some structural and diffusive properties of water molecules adsorbed in chabazite. In particular, we have investigated the variation of the self-diffusion coefficient of the water molecules as a function of their concentration and the nature of the hydration shells of the extraframework Ca++ ions with varying concentrations of water. Our study indicates that the well-defined and stable hydration shells of this ion play an important role in the diffusion process. The diffusion anisotropy is computed at T = 600 K. It is compared with theoretical results based on jump, models and qualitatively compared with pulsed field gradient nuclear magnetic resonance (PFG NMR) experiments of a single chabazite crystal at 293 K and with tracer diffusion studies.
Publication Title
Journal of Physical Chemistry C
Volume
111
Issue
40
First Page
14707
Last Page
14712
Recommended Citation
Jost, S.,
Biswas, P.,
Schüring, A.,
Kärger, J.,
Bopp, P. A.,
Haberlandt, R.,
Fritzsche, S.
(2007). Structure and Self-Diffusion of Water Molecules in Chabazite: A Molecular Dynamics Study. Journal of Physical Chemistry C, 111(40), 14707-14712.
Available at: https://aquila.usm.edu/fac_pubs/1897