Exact computation of the mean velocity, molecular diffusivity and dispersivity of a particle moving on a periodic lattice

Details Exact computation of the mean velocity, molecular diffusivity and dispersivity of a particle moving on a periodic lattice Exact computation of the mean velocity, molecular diffusivity and dispersivity of a particle moving on a periodic lattice

2003-02-17

arxiv.org/abs/cond-mat/0302314v1

Physics

Condensed Matter

Soft Condensed Matter

to appear in J. Chem. Phys

Scientific paper

10.1063/1.1565322

A straightforward analytical scheme is proposed for computing the long-time, asymptotic mean velocity and dispersivity (effective diffusivity) of a particle undergoing a discrete biased random walk on a periodic lattice amongst an array of immobile, impenetrable obstacles. The results of this Taylor-Aris dispersion-based theory are exact, at least in an asymptotic sense, and furnish an analytical alternative to conventional numerical lattice Monte Carlo simulation techniques. Results obtained for an obstacle-free lattice are employed to establish generic relationships between the transition probabilities, lattice size and jump time. As an example, the dispersivity is computed for a solute moving through an isotropic array of obstacles under the influence of a finite external field. The calculation scheme is also shown to agree with existing zero-field results, the latter obtained elsewhere either by first-passage time analysis or use of the Nernst-Einstein equation in the zero-field limit. The generality of this scheme permits the study of more complex lattice structures, in particular trapping geometries.

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