Efficient molecular dynamics in Coulomb systems with two-dimensional periodicity: Application to polyelectrolyte brushes

We study polyelectrolyte brushes in an electrolyte solution by molecular dynamics simulations. The efficient calculation method to treat the Coulomb systems with two-dimensional periodicity is presented, employing the particle-cell acceleration technique and the Lekner summation method. The structural formation of polyelectrolyte brushes and the electrostatic screening effect with monovalent salts are clarified numerically. The calculated results show the dependence of the structural formation in polyelectrolyte brushes on the grafting density and the concentration of added salts. The calculated results show the dependence on the grafting density and the concentration of added salts in the structural formation of polyelectrolyte brushes.