Solubilization of Charged Porphyrins in Interpolyelectrolyte Complexes: A Computer Study.

摘要: Using coarse-grained dissipative particle dynamics (DPD) with explicit electrostatics, we performed (i) an extensive series of simulations the electrostatic co-assembly asymmetric oppositely charged copolymers composed one (either positively or negatively charged) polyelectrolyte (PE) block A and water-soluble B (ii) studied solubilization porphyrin derivatives (P + ) in interpolyelectrolyte complex (IPEC) cores co-assembled nanoparticles. We stoichiometric mixtures 137 10 25 − chains moderately hydrophobic blocks (DPD interaction parameter a S = 35 hydrophilic ( to 120 P added PS 39 ). The interactions other components were set match literature information on their limited solubility aggregation behavior. study shows that soluble molecules easily solubilize IPEC cores, where they partly replace PE electrostatically crosslink blocks. As large rings are apt aggregate, aggregate cores. aggregation, which starts at very low loadings, is promoted by increasing number mixture. repelled from central part core partially concentrate core-shell interface escape into bulk solvent depending amount mixture association number, . If lower than ensemble average ⟨ ⟩ n , copolymer released preferentially interface, thus approaches > solvent.