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A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704.
- Source :
-
Fluid Phase Equilibria . Mar2014, Vol. 366, p146-151. 6p. - Publication Year :
- 2014
-
Abstract
- Abstract: Monte Carlo simulations in the grand canonical and Gibbs ensembles were carried out to predict the adsorption isotherms of argon, nitrogen, and n-perfluorohexane in BCR-704, a faujasite-type calcium aluminosilicate with a Si/Al ratio of 1.6. Starting from existing force fields for the sorbate molecules and a transferable force field for all-silica zeolites, attempts were made to develop a force field that would reproduce the experimentally determined argon and nitrogen adsorption isotherms in BCR-704. However, good agreement for the nitrogen adsorption isotherm could only be obtained either for a set of force field parameters with a greatly reduced partial charge on the calcium cation or using a larger partial charge and assuming that co-adsorbed water molecules are present at the temperature used for the argon and nitrogen adsorption isotherms. Predictions of the adsorption isotherm for n-perfluorohexane in BCR-704 using the latter force field parameters and the FAU-X structure with a water/calcium ratio of 1 yield good agreement with the experimental benchmark data. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 03783812
- Volume :
- 366
- Database :
- Academic Search Index
- Journal :
- Fluid Phase Equilibria
- Publication Type :
- Academic Journal
- Accession number :
- 94793506
- Full Text :
- https://doi.org/10.1016/j.fluid.2013.07.018