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Issue 18, 2000
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Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP

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Abstract

Computer simulations of the water adsorption isotherm of zeolite Na-MAP have been performed. Both grand canonical molecular dynamics and a combination of Monte Carlo calculations and lattice relaxations (pseudodynamic simulations) have been used to account for the lattice dynamics of the zeolite framework during water adsorption. A number of different force fields have been evaluated to find the force field best suited for this kind of study. It is shown that the augmented CVFF is the only force field which is currently able to predict water adsorption in zeolites in a reasonable and affordable manner. The water adsorption isotherm of Na-MAP can be correctly predicted qualitatively. To reach quantitative agreement with experiment the way the excess chemical potential is determined has to be improved. An explanation of the reasons for the shape of the isotherm based on energetics is provided.

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Publication details

The article was received on 11 May 2000, accepted on 29 Jul 2000 and first published on 23 Aug 2000


Article type: Paper
DOI: 10.1039/B003771K
Citation: Phys. Chem. Chem. Phys., 2000,2, 4255-4264
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    Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP

    J. Hill, A. R. Minihan, E. Wimmer and C. J. Adams, Phys. Chem. Chem. Phys., 2000, 2, 4255
    DOI: 10.1039/B003771K

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