Distribution of randomly diffusing particles in inhomogeneous media

TL;DR

This paper derives deterministic lattice equations to efficiently predict the average distribution of particles diffusing in inhomogeneous media, validated by simulations, and provides analytic expressions for steady-state distributions considering various constraints.

Contribution

The authors develop a general framework of deterministic lattice equations for diffusion in inhomogeneous media, applicable in arbitrary dimensions, and analyze steady-state distributions under different conditions.

Findings

DLEs accurately match Monte Carlo simulations for transient and steady states.

Steady-state particle distribution depends mainly on lattice site count and hopping rates.

Analytic expressions for steady-state distributions under free and constrained diffusion are provided.

Abstract

Diffusion can be conceptualized, at microscopic scales, as the random hopping of particles between neighboring lattice sites. In the case of diffusion in inhomogeneous media, distinct spatial domains in the system may yield distinct particle hopping rates. Starting from the master equations (MEs) governing diffusion in inhomogeneous media we derive here, for arbitrary spatial dimensions, the deterministic lattice equations (DLEs) specifying the average particle number at each lattice site for randomly diffusing particles in inhomogeneous media. We consider the case of free diffusion with no steric constraints on the maximum particle number per lattice site as well as the case of diffusion under steric constraints imposing a maximum particle concentration. We find, for both transient and asymptotic regimes, excellent agreement between the DLEs and kinetic Monte Carlo simulations of the MEs. The DLEs provide a computationally efficient method for predicting the (average) distribution of randomly diffusing particles in inhomogeneous media, with the number of DLEs associated with a given system being independent of the number of particles in the system. From the DLEs we obtain general analytic expressions for the steady-state particle distributions for free diffusion and, in special cases, diffusion under steric constraints in inhomogeneous media. We find that, in the steady state of the system, the average fraction of particles in a given domain is independent of most system properties, such as the arrangement and shape of domains, and only depends on the number of lattice sites in each domain, the hopping rates, the number of distinct particle species, and the total number of particles of each particle species in the system. Our results provide general insights into the role of spatially inhomogeneous particle hopping rates in setting the particle distributions in inhomogeneous media.