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Tracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics

TitleTracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics
Publication TypeJournal Article
Year of Publication2017
AuthorsAckerman, DM, Evans, JW
JournalPhysical Review E
Volume95
Pagination012132
Date Published01
Type of ArticleArticle
ISBN Number2470-0045
Accession NumberWOS:000392285800004
Keywordsgases, lattice, nmr, noninteracting particles, permeation, physics, pores, simulation, systems, transport, zeolite membranes
Abstract

We perform a tracer counterpermeation (TCP) analysis for a stochastic model of diffusive transport through a narrow linear pore where passing of species within the pore is inhibited or even excluded (single-file diffusion). TCP involves differently labeled but otherwise identical particles from two decoupled infinite reservoirs adsorbing into opposite ends of the pore, and desorbing from either end. In addition to transient behavior, we assess steady-state concentration profiles, spatial correlations, particle number fluctuations, and diffusion fluxes through the pore. From the profiles and fluxes, we determine a generalized tracer diffusion coefficient D-tr(x), at various positions x within the pore. Dtr(x) has a plateau value in the pore center scaling inversely with the pore length, but it is enhanced near the pore openings. The latter feature reflects the effect of fluctuations in adsorption and desorption, and it is also associated with a nontrivial scaling of the concentration profiles near the pore openings.

DOI10.1103/PhysRevE.95.012132
Custom 1

Chemical Physics

Alternate JournalPhys. Rev. E