Transition from single-file to two-dimensional diffusion of interacting particles in a quasi-one-dimensional channel

Abstract

Diffusive properties of a monodisperse system of interacting particles confined to a \textit{quasi}-one-dimensional (Q1D) channel are studied using molecular dynamics (MD) simulations. We calculate numerically the mean-squared displacement (MSD) and investigate the influence of the width of the channel (or the strength of the confinement potential) on diffusion in finite-size channels of different shapes (i.e., straight and circular). The transition from single-file diffusion (SFD) to the two-dimensional diffusion regime is investigated. This transition (regarding the calculation of the scaling exponent ($\alpha$) of the MSD $<\Delta x^2(t)>$ $\propto t^{\alpha }$) as a function of the width of the channel, is shown to change depending on the channel's confinement profile. In particular the transition can be either smooth (i.e., for a parabolic confinement potential) or rather sharp/stepwise (i.e., for a hard-wall potential), as distinct from infinite channels where this transition is abrupt. This result can be explained by qualitatively different distributions of the particle density for the different confinement potentials.

13 pages, 11 figures

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• Insights from Single-File Diffusion into Cooperativity in Higher Dimensions
• A Transition State Theory for Calculating Hopping Times and Diffusion in Highly Confined Fluids
• Diffusion of interacting particles in discrete geometries: equilibrium and dynamical properties
• Diffusion in Quasi-One Dimensional Channels: A Small System $n,p,T,$ Transition State Theory for Hopping Times
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• The effect of soft repulsive interactions on the diffusion of particles in quasi-one-dimensional channels: A hopping time approach
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