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Issue 6, 2008
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Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites

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Abstract

The complete periodic series of alkali and alkaline earth cation variants (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+, and Ba2+) of clinoptilolite (Si : Al = 5) and heulandite (Si : Al = 3.5) aluminosilicate zeolites are examined by large-scale molecular dynamics utilizing a flexible SPC water and aluminosilicate force field. Calculated hydration enthalpies, radial distribution functions, and ion coordination environments are used to describe the energetic and structural components of extra-framework species while power spectra are used to examine the intermolecular dynamics. These data are correlated to evaluate the impact of ion–zeolite, ion–water, and waterzeolite interactions on the behavior of nanoconfined water. Analysis of the correlated data clearly indicates that the charge density of extra-framework cations appears to have the greatest influence on librational motions, while the anionic charge of the framework (i.e.Si : Al ratios) has a lesser impact.

Graphical abstract: Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites

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Publication details

The article was received on 03 Aug 2007, accepted on 15 Nov 2007 and first published on 10 Dec 2007


Article type: Paper
DOI: 10.1039/B711949F
Phys. Chem. Chem. Phys., 2008,10, 800-807

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    Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites

    N. W. Ockwig, R. T. Cygan, L. J. Criscenti and T. M. Nenoff, Phys. Chem. Chem. Phys., 2008, 10, 800
    DOI: 10.1039/B711949F

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