Complexation between Dendritic Polyelectrolytes and Amphiphilic Surfactants: The Impact of Surfactant Concentration and Hydrophobicity

The solution structure of complexes composed the cationic dendrimer, anionic surfactants, and their counterions is studied by molecular dynamics simulations using bead–spring coarse-grained model. We identify that depending on surfactant concentration hydrophobicity system exists in three structural regimes. In first regime molecules are noncooperatively absorbed dendrimer. Here, pervaded volume dendrimer bulk contain loosely distributed unimeric surfactants counterions. second hydrophobic attractions between tails give rise to cooperative binding. self-assembly into multichain micellar-like aggregates, whereas consists separate unimers. third form aggregates both within interior bulk. Our data indicate affects conformations as compared its neutral counterpart. case noncooperative binding dendritic polyelectrolyte swells due osmotic pressure exerted unimers regimes characterized pronounced self-aggregation encapsulated swelling suppressed. This attributed a reduction inside macromolecule ion exchange phenomenon appearing result strong Coulomb charged monomers micellar aggregates. also find aggregate formation overall charge accumulated particular, for loaded with massive we report inversion effect which transforms an dendrimer–surfactant complex. results provide insights supramolecular controlled absorption guest dendrimer-based host–guest systems.