A consistent correlation approach to single file diffusion with reaction

Miles S. Okino, Randall Q. Snurr, Harold H Kung, Joshua E. Ochs, Michael L. Mavrovouniotis

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

A method to efficiently simulate diffusion and reaction in a single-file system is presented. By considering all possible configurations of M species in a length N one-dimensional pore, a deterministic model consisting of (M+1)N variables can be constructed for the system. The order of the system can then be significantly reduced by considering only pairs of adjacent cells, or (M+1)2(N-1) doublets. This lumped model is able to capture the most important correlations between cells when the dominant mode of transport is through single-site hops. Extensions of this method for higher dimensional pores and more complex molecular interactions are discussed. The results of the approximation are compared to results of the full deterministic model, and new situations are investigated. The implications of single-file behavior are discussed for reversible reactions and molecules of different mobilities.

Original languageEnglish
Pages (from-to)2210-2221
Number of pages12
JournalJournal of Chemical Physics
Volume111
Issue number5
Publication statusPublished - Aug 1 1999

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files
porosity
Molecular interactions
molecular interactions
cells
Molecules
configurations
approximation
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Okino, M. S., Snurr, R. Q., Kung, H. H., Ochs, J. E., & Mavrovouniotis, M. L. (1999). A consistent correlation approach to single file diffusion with reaction. Journal of Chemical Physics, 111(5), 2210-2221.

A consistent correlation approach to single file diffusion with reaction. / Okino, Miles S.; Snurr, Randall Q.; Kung, Harold H; Ochs, Joshua E.; Mavrovouniotis, Michael L.

In: Journal of Chemical Physics, Vol. 111, No. 5, 01.08.1999, p. 2210-2221.

Research output: Contribution to journalArticle

Okino, MS, Snurr, RQ, Kung, HH, Ochs, JE & Mavrovouniotis, ML 1999, 'A consistent correlation approach to single file diffusion with reaction', Journal of Chemical Physics, vol. 111, no. 5, pp. 2210-2221.
Okino MS, Snurr RQ, Kung HH, Ochs JE, Mavrovouniotis ML. A consistent correlation approach to single file diffusion with reaction. Journal of Chemical Physics. 1999 Aug 1;111(5):2210-2221.
Okino, Miles S. ; Snurr, Randall Q. ; Kung, Harold H ; Ochs, Joshua E. ; Mavrovouniotis, Michael L. / A consistent correlation approach to single file diffusion with reaction. In: Journal of Chemical Physics. 1999 ; Vol. 111, No. 5. pp. 2210-2221.
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