Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 128, Issue 4-6, Pages 695-703Publisher
SPRINGER
DOI: 10.1007/s00214-010-0769-8
Keywords
Zeolites; Adsorption; Simulations; Monte Carlo method
Categories
Funding
- Spanish Ministerio de Educacion y Ciencia (MEC) [CTQ2007-63229]
- Junta de Andalucia [P07-FQM-02595]
- MEC
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We have performed configurational-bias Monte Carlo simulations to compute pure component adsorption isotherms of n-hexane, 3-methylpentane and 2,2-dimethylbutane in BEA-Polymorphs A and B at 423 K. The effect of the density and nature of influence of non-framework cations was systematically analyzed. Our results show that differences in the type and concentration of the non-framework cations lead to differences in adsorption loading. We found that this behavior is directly related to the preferential adsorption sites of the isomers as well as to the amount and location of the non-framework cations.
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