Molecular dynamics simulations of grafted polyelectrolytes on two apposing walls

Abstract

Molecular dynamics simulations of polyelectrolytes grafted to two apposing surfaces were performed. Bead-spring polymer models are used to treat flexible chains [e.g., sodium poly(styrene sulfonate)] and stiff chains (double-stranded DNA). The counterions are explicitly treated. The effect of the surface density of the grafted polymer, the chain length, and the gap width on the structure and the pressure were studied. Results are compared to experimental measurements and to simulations of polyelectrolyte brushes on a single surface. The density profiles exhibit a maximum not found in single surface data. The maximum is due to the brushes shrinking to avoid interpenetration.