Grand-Canonical Monte Carlo Simulation Study of Polyelectrolyte Diode

摘要

In this study we have performed grand canonical Monte Carlo (GCMC) simulations to understand the working mechanism of polyelectrolyte diodes, which have the electrostatic junction between two oppositely charged polyelectrolyte. Polyelectrolyte gels are modeled as melts of freely-jointed hard chains with charged monomers and small ions as charged hard spheres. We examined the effects of applied voltage and gel concentration on the current flow. We observed that as positive voltage is applied (forward state), small ions start moving across the gel to induce electric current flow. On the other hand, with negative voltage (reverse state) current flow is significantly weak. These simulation results are in good agreement with experimental results. We also examined the effects of applied voltage, gel structure, ion concentration.