Catalytic surfaces of silicon nanopores, a Brownian dynamics study

In this work we discuss the unique challenges associated with accurately modeling the surface charges responsible for the water-silica interface dynamics in silicon nanopores. We present a novel stochastic numerical model of the surface catalytic activity, representing the surface charge as discrete charges fixed on the wall of the pores. These discrete charges mimic the structural features of silica as in the p-cristobalite (100) surface. The results of our 3D full particle-based Brownian dynamics simulator reproduce the buildup of a counterion layer at the surface and predict the IV characteristics of the device.