Aggregation in Biocompatible Linear Block Copolymers: Computer Simulation Study

The self-organization of molecules of linear diblock copolymer poly(ethylene oxide)–polylactide and triblock copolymer polylactide–poly(ethylene oxide)–polylactide in aqueous solution is studied by the dissipative particle dynamics method, and quantitative comparison with the experimental data is performed. It is shown that the diblock copolymers are aggregated to spherical micelles, their average aggregation number increases with increasing both polymer concentration and hydrophobic block length. For the given type of molecules, the simulation results agree well with the experiment. For the case of triblock copolymers it is predicted that stable supramolecular aggregates of various morphologies exist in solution even at low concentrations.