Self-assembled morphologies of polyelectrolyte-grafted nanoparticles directed by oppositely charged polymer matrices.

Self-assembled structure of polymer grafted nanoparticles is an interesting and growing subject in the field of hybrid electronics and high energy density materials. In light of this, the self-assembled morphologies of polyelectrolyte (PE) sparsely grafted nanoparticles tuned by oppositely charged matrix chains are studied using molecular dynamics simulations. Our focus is to elucidate the effect of matrix chain polymerization on modulating the stretching properties of tethered PE layers, on the self-assembled structuring of nanoparticles.

Self-assembly of polyelectrolyte diblock copolymers within mixtures of monovalent and multivalent counterions.

In this study, the self-assembly behavior of polyelectrolyte (PE) diblock copolymers in solutions containing mixtures of monovalent and multivalent counterions was investigated using molecular dynamics simulation. The properties of the assembled micelles and counterion condensations at different charge fractions of multivalent ions have been discussed. The bridging effect of multivalent ions induces the electrostatic correlations of the PE chains, leading to the fusion of large micelles and the formation of bulky aggregates.

Morphologies of a polyelectrolyte brush grafted onto a cubic colloid in the presence of trivalent ions.

We study the morphologies of a polyelectrolyte brush grafted onto a surface of cubic geometry under good solvent conditions in the presence of trivalent counterions, using molecular dynamics simulations. The electrostatic correlation effect and excluded volume effect on the morphologies are studied through varying the charge fraction and grafting density, respectively. Combining snapshots of surface morphologies, brush height, distribution profiles of polymer monomers, and monomer-monomer/counterion pair correlation functions, it is clearly shown that the electrostatic correlation effect, represented by the trivalent-counterion-mediated bridging effect, can induce lateral microphase separation of the cubic polyelectrolyte brush, resulting in the formation of pinned patches.

Self-assembly of polyelectrolyte diblock copolymers at monovalent and multivalent counterions.

In this work, the self-assembly behaviors of diblock copolymers consisting of one hydrophobic block and one ionizable polyelectrolyte (PE) block in the presence of monovalent and multivalent counterions are systematically discussed through molecular dynamics simulation. Copolymers are molded as bead-spring chains and the ions are explicitly considered. First, the self-assembled structures of symmetrical block copolymers at different charge fractions are analyzed in detail.

Surface morphologies of spherical polyelectrolyte brushes induced by trivalent salt ions.

The surface morphologies of spherical polyelectrolyte brushes in salt solutions with opposite trivalent ions are studied using molecular dynamics (MD) simulations. The impact of salt concentration, grafting density, and charge fraction on brush morphologies is investigated systematically. A variety of surface patterns are predicted and the phase diagrams are presented.