Exact spatiotemporal dynamics of lattice random walks in hexagonal and honeycomb domains.

Physical review. E(2023)

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A variety of transport processes in natural and man-made systems are intrinsically random. To model their stochasticity, lattice random walks have been employed for a long time, mainly by considering Cartesian lattices. However, in many applications in bounded space the geometry of the domain may have profound effects on the dynamics and ought to be accounted for. We consider here the cases of the six-neighbor (hexagonal) and three-neighbor (honeycomb) lattices, which are utilized in models ranging from adatoms diffusing in metals and excitations diffusing on single-walled carbon nanotubes to animal foraging strategy and the formation of territories in scent-marking organisms. In these and other examples, the main theoretical tool to study the dynamics of lattice random walks in hexagonal geometries has been via simulations. Analytic representations have in most cases been inaccessible, in particular in bounded hexagons, given the complicated "zigzag" boundary conditions that a walker is subject to. Here we generalize the method of images to hexagonal geometries and obtain closed-form expressions for the occupation probability, the so-called propagator, for lattice random walks both on hexagonal and honeycomb lattices with periodic, reflective, and absorbing boundary conditions. In the periodic case, we identify two possible choices of image placement and their corresponding propagators. Using them, we construct the exact propagators for the other boundary conditions, and we derive transport-related statistical quantities such as first-passage probabilities to one or multiple targets and their means, elucidating the effect of the boundary condition on transport properties.
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