Dynamic Monte Carlo simulation of sorbate mobility in zeolites: The effects of molecular crowding on sorbate mobility

Paul R. Van Tassel, Iwan Tantra, H. Ted Davis, Alon V. McCormick

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations

Abstract

A finite lattice of adsorption sites, as shown by Monte Carlo simulation, is used to develop a simple hopping model of small molecules within the alpha cage of zeolite NaA. A two body attractive energetic interaction is employed for occupied pairs of nearest neighbor sites. A many body repulsive interaction term accounts for the crowding associated with site saturation. This term becomes important when the site-site spacing is less than the van der Waals diameter of the adsorbate. The dynamic Monte Carlo method is used to evaluate site to site hopping frequencies as a function of loading based on this potential energy function. As the sorbate-sorbate attractive interaction is increased (or, equivalently, as the temperature is reduced), mobility minima occur at certain lattice occupancies which may be explained by the formation of energetically favorable clusters on the cubocathedral lattice. In other words, molecular crowding can cause sorbate mobility to suffer minima as loading is increased. This prediction is in agreement with recent Xe NMR measurements.

Original languageEnglish (US)
Title of host publicationMaterials Research Society Symposium Proceedings
PublisherPubl by Materials Research Society
Pages147-152
Number of pages6
ISBN (Print)1558991859
StatePublished - Jan 1 1993
EventProceedings of the Second Symposium on Dynamics in Small Confining Systems - Boston, MA, USA
Duration: Nov 30 1992Dec 4 1992

Publication series

NameMaterials Research Society Symposium Proceedings
Volume290
ISSN (Print)0272-9172

Other

OtherProceedings of the Second Symposium on Dynamics in Small Confining Systems
CityBoston, MA, USA
Period11/30/9212/4/92

Fingerprint Dive into the research topics of 'Dynamic Monte Carlo simulation of sorbate mobility in zeolites: The effects of molecular crowding on sorbate mobility'. Together they form a unique fingerprint.

  • Cite this

    Van Tassel, P. R., Tantra, I., Davis, H. T., & McCormick, A. V. (1993). Dynamic Monte Carlo simulation of sorbate mobility in zeolites: The effects of molecular crowding on sorbate mobility. In Materials Research Society Symposium Proceedings (pp. 147-152). (Materials Research Society Symposium Proceedings; Vol. 290). Publ by Materials Research Society.