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  • Title: Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites.
    Author: Ockwig NW, Cygan RT, Criscenti LJ, Nenoff TM.
    Journal: Phys Chem Chem Phys; 2008 Feb 14; 10(6):800-7. PubMed ID: 18231682.
    Abstract:
    The complete periodic series of alkali and alkaline earth cation variants (Li(+), Na(+), K(+), Rb(+), Cs(+), Mg(2+), Ca(2+), Sr(2+), and Ba(2+)) 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 water-zeolite 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.
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