Molecular simulation of electrokinetic flows

We develop a highly accurate and efficient molecular approach to simulate micro and nano electrokinetic flows. We calculate the long range Coulombic interactions using Particle-Particle Particle-Mesh (P$^3$M) approach. The Poisson equation for charge potential is solved in physical space using an iterative multi-grid technique. We demonstrate our approach through simulation of electro-osmotic channel flows with nano roughness on the walls. By comparing the flow rate with traditional pressure driven flows, our results indicate that in electro-osmotic flow the roughness affects the flow through altering the charge density distribution in the electrical double layer (EDL).