Modeling Diffusion of Elongated Particles Through a Narrowing Channel.

Abstract

Simulations of the Brownian dynamics of diffusing particles in complex environments provide important information about the characteristics of the medium and the properties of biological processes. Notable examples include the diffusion of ions and macromolecular solutes through channels of varying cross-section, such as pores in biological membranes, living tissues, zeolites, carbon nanotubes, and synthetic porous materials. In these systems, the observed diffusion can exhibit anomalous behavior characterized by a nonlinear increase in the mean squared displacement. In this article, we present a toy model of the diffusion of rod-shaped particles through a narrowing, conical pore with a trapezoidal longitudinal cross-section. Particles of different sizes undergo a random walk due to interactions with the environment (modeled as noise). We study how the diffusion properties change with particle size as a function of pore width. The numerical analysis of diffusion-driven transport through narrowing conical channels reveals its effective subdiffusive, i.e., anomalous, character.