Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

Physical Chemistry Chemical Physics : PCCP
Bei Liu, B Smit

Abstract

The applicability of a recently proposed force field of Calero et al. (J. Am. Chem. Soc., 2004, 126, 11377) to Na-MOR zeolites is evaluated. The Henry law coefficients of ethane and C(5)-C(9) as well as the adsorption isotherms of ethane, propane, butane, and hexane in various Na-MOR zeolites are computed and compared with experimental values. These comparisons show that the new force field is suitable for Na-MOR zeolites. Furthermore, this force field is used to study the effects of sodium cations on the adsorption behavior of larger alkanes, such as C(4)-C(7), in MOR-type zeolites. These simulations give a better understanding of the underlying mechanisms of the cations' position and density influence on adsorption. In addition, a characteristic pressure named "reversal pressure" is introduced which characterizes the efficiency of the presence of cations in zeolites.

References

Sep 10, 2004·Journal of the American Chemical Society·Sofía CaleroTheo L M Maesen
Jul 21, 2006·The Journal of Physical Chemistry. B·Linghong LuYingchun Liu

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Citations

Jan 5, 2013·Angewandte Chemie·Nicholas R Andreychuk, David J H Emslie
Aug 6, 2010·Physical Chemistry Chemical Physics : PCCP·Piotr KowalczykSylwester Furmaniak
Jul 17, 2009·Physical Chemistry Chemical Physics : PCCP·Matthieu HureauHervé Vezin
Sep 27, 2008·Chemical Reviews·Berend Smit, Theo L M Maesen

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