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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

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 (US)
Pages (from-to)2210-2221
Number of pages12
JournalJournal of Chemical Physics
Volume111
Issue number5
DOIs
StatePublished - Aug 1 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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