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Single file and normal dual mode diffusion in highly confined hard sphere mixtures under flow

Wanasundara, S.N.; Spiteri, R.J.; Bowles, R.K.

Journal of Chemical Physics 137(10): 104501-104501

2013

We use Monte Carlo simulations to study the dual-mode diffusion regime of binary and tertiary mixtures of hard spheres confined in narrow cylindrical pores under the influence of an imposed flow. The flow is introduced to the dynamics by adding a small bias directed along the long axis of the pore to the random displacement of each Monte Carlo move. As a result, the motion of the particles in all the components is dominated by a drift velocity that causes the mean squared displacements to increase quadratically in the long time limit. However, an analysis of the mean squared displacements at intermediate time scales shows that components of the mixture above and below their passing thresholds still exhibit behaviors consistent with normal and single-file diffusion, respectively. The difference between the mean squared displacements of the various components is shown to go though a maximum, suggesting there may be an optimal pore diameter for the separation of mixtures exhibiting dual-mode diffusion.

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