We consider the capture dynamics of a particle undergoing a random walk in a half- space bounded by a plane with a periodic pattern of absorbing pores. In particular, we numerically measure and asymptotically characterize the distribution of capture times. Numerically we develop a kinetic Monte Carlo (KMC) method that exploits exact solutions to create an efficient particle- based simulation of the capture time that deals with the infinite half-space exactly and has a run time that is independent of how far from the pores one begins. Past researchers have proposed homogenizing the surface boundary conditions, replacing the reflecting (Neumann) and absorbing (Dirichlet) boundary conditions with a mixed (Robin) boundary condition. We extend previous work to asymptotically determine the leakage parameter for the mixed boundary condition for arbitrary periodic pore configurations in the dilute fraction limit. In this asymptotic limit, we pose and solve an optimization problem for the Bravais lattice which maximizes the capture rate of the absorbing pores, finding the hexagonal lattice to be the global maximum.
Bernoff, Andrew J.; Schmidt, Daniel; and Lindsay, Alan E., "Boundary Homogenization and Capture Time Distributions of Semipermeable Membranes with Periodic Patterns of Reactive Sites" (2018). All HMC Faculty Publications and Research. 1155.