Computational modeling is a crosscutting activity that services all of the research thrusts. This ensures interaction between computational activities and all experimental, fabrication and systems integration efforts. The basic goal of this work is to provide models for better understanding the behavior of processes and devices at the nanoscale, so as to reduce physical experiment and fabrication iterations.

Models that address electrokinetic and chemically reacting flows are undertaken, particularly for fluids with charge transfer and/or molecular interactions, and for nanoscale flows. This work addresses the problems of multi-scale, solid-liquid interaction that occur in the Nano-CEMMS toolbit and the framework for ‘SPICE-like’ simulation of micro- and nanofluidic networks.