Aggregation Behaviour of Cationic Diblock Copolymer (MTAC)₁₀(BA)₁₆: MesoDyn Simulation Study

The aggregation behaviour of an amphiphilic cationic block copolymer (MTAC)₁₀(BA)₁₆ in aqueous solution is investigated by MesoDyn simulation. Simulation results show that (MTAC)₁₀(BA)₁₆ can form spherical, irregular and network aggregates with the increasing volume fraction. The time evolution of order parameter shows that the process of aggregate formation can be divided into diffusion control stage and hydrophobic interaction control stage, while the time evolution of energy indicates that the aggregate formation is driven by enthalpy but not entropy. The order parameter of the hydrophobic blocks BA increases with the increasing (MTAC)₁₀(BA)₁₆ concentration, while the time needed for system balance has the contrary trend.