The aggregation behavior between anionic carboxymethylchitosan and cetyltrimethylammonium bromide: MesoDyn simulation and experiments

The aggregation behavior between carboxymethylchitosan (CMCHS) and cetyltrimethylammonium bromide (CTAB) is investigated by MesoDyn simulation and experimental techniques, for increasing CTAB concentrations. Mixed CMCHS/CTAB bulk aggregates are formed in the solution. Simulation results give the morphologies of aggregates clearly and illustrate the two stages for the formation of aggregates: the first stage is CTAB molecules aggregating on the CMCHS chain and the second stage is the equilibrium stage. A viscosity maximum and a hydrodynamic radius minimum at a certain CTAB concentration reveal the bridging structure of the polymer chains by the micelles. Transmission electron microscopy (TEM) images give the bridging structure clearly. At higher surfactant concentrations, light scattering and TEM show the existence of larger structures, whose size increases with CTAB concentration. According to the simulation and experimental results, the process of aggregate formation and aggregation mechanism are analyzed. Initially CMCHS and CTAB form network structure due to the bridge action of CTAB micelles, while the network structure disappears gradually and is replaced by ellipsoidal CMCHS/CTAB aggregate structure with CTAB concentration increasing.