Mesoscopic Simulation of Polystyrene-b-Poly(acrylic acid) Using Dissipative Particle Dynamics Method

Self-assembly morphologies of polystyrene-b-poly(acrylic acid) (PS-b-PAA) in aqueous solution were studied at various polymer concentrations and hydrophilic/hydrophobic chain length ratios using dissipative particle dynamics (DPD) computer simulation technique. It has been found that spherical and cylindrical structures could be obtained at various concentrations. Seen from the internal distribution, the micelle core was formed by aggregation of the hydrophobic PS blocks, while the hydrophilic PAA chains distributed on the outer surface of the micelle. With the growth of the hydrophilic PAA chains, more shell chains wrapped the core. This work provides deeper insight into the microstructure of polymeric micelles, which might guide the molecular design and experimental preparation of novel polymeric micelles with controlled structures.