A comparison of the phase behavior of polyelectrolyte brushes grafted on hexahedral and spherical surfaces

Polyelectrolyte brushes grafted on the surface of hexahedron and spherical nanoparticles were simulated here by molecular dynamics．The phase behavior of two types of polyelectrolyte brushes in poor solvent and trivalent counterions was studied．Three-dimensional phase diagrams, two-dimensional isodensity contours and brush height were compared to examine the state of these two types of brushes．Uniformity in surface curvature was found to have major influence on their phase behavior．The inter-chain correlation functions were calculated, intra-chain and inter-chain correlation effects of trivalent counterions were also investigated．These data prove quantitatively that non-uniform curvature enhances inter-chain correlation effect, leading to the difference in phase behavior of the two polyelectrolyte brushes．