Behaviors of Single Polyelectrolyte Chain at Nano-Corrugated Interfaces Studied by Brownian Dynamics Simulation

Brownian dynamics model was constructed to study the behavior of single polyelectrolyte chain at nano-corrugated interfaces. The simulation results showed that the adsorption of polyelectrolyte chains presents complexity at nano-corrugated interfaces. The behavior of polyelectrolyte chains at interfaced with very high or low density of nano-corrugations is similar to that at smooth interface, showing that some part of the chain remains in liquid layer and the profile has a gyration radius. The interface with moderate density of nano-corrugations makes it easier for the polymer chains to contact and adsorb on the surface, but leaving more parts of chain in liquid layer and having a smaller gyration radius. The behavior of polyelectrolyte chain with large charges at one end is dominated by the stronger interaction and shows less influence by nano-corrugated interfaces. These results are expected to be helpful for both the comprehension of polyelectrolyte molecular mechanism at interfaces and the design of microfluidic chips.