Dissipative particle dynamics simulations of electroosmotic flow in nano-fluidic devices

摘要

When modeling the hydrodynamics of nano-fluidic systems, it is often essential to include molecular-level information such as molecular fluctuations. To this effect, we present a mesoscopic approach which combines a fluctuating hydrodynamics formulation with an efficient implementation of Electroosmotic flow (EOF) in the small Debye length limit. The resulting approach, whose major ingredient is Dissipative Particle Dynamics, is sufficiently coarse-grained to allow efficient simulation of the hydrodynamics of microanofluidic devices of sizes that are too large to be simulated by ab initio methods such as Molecular Dynamics. Within our formulation, EOF is efficiently generated using the recently proven similitude between velocity and electric field under appropriate conditions. More specifically, EOF is generated using an effective boundary condition, akin to a moving wall, thus avoiding evaluation of the computationally expensive electrostatic forces. Our method is used for simulating EOFs and DNA molecular sieving in simple and complex two-dimensional (2D) and 3D geometries frequently used in nano-fluidic devices. The numerical data obtained from our model are in very good agreement with theoretical results.