Hydrodynamic interactions in Brownian dynamics. I: Periodic boundary conditions for computer simulations (Q1117609)

Because of the long range nature of hydrodynamic interactions, the problem of boundary conditions on a finite simulation cell of a hydrodynamically dense suspension of particles in Brownian motion is quite as complicated as the analogous problem in simulation of the statistical mechanics of charged and dipolar systems. One resolution of this problem is to use periodic boundary conditions and to view them as a way of describing a physical system composed of a large spherical array of periodic replicas of the simulation cell. The hydrodynamic interactions are calculated using the quasi-static linearized Navier-Stokes equation. This requires that the suspending fluid velocity remains small throughout the array. That the sum of the particle velocities in the simulation cell be zero is insufficient to force boundedness of the fluid velocity as the array becomes large. Boundedness in the array of the suspending fluid velocity is achieved if a rigid wall boundary condition is applied at the outer edge of the array as the array becomes large.