Fig. 3: CG-MD simulation and size analysis in PEC.
Coarse-grained molecular dynamics (CG-MD) simulations of self-assembled tri(LM)- (a), penta- (b), and nona-PEC (c) in coexistence with a dilute phase; the yellow, blue, and red monomers of polymers represent the neutral, negatively charged and positively charged species, respectively. Tri(LM)-PEC showed distinct micellar structures, and penta- and nona-PEC featured largely interlinked coacervate nodes. The coacervate nodes of the PEC in a pure dense phase are shown in the top right of panels, for the sake of clarity, the neutral blocks of the PEC are not shown in the coacervate nodes visualization. d The interlinks between a pair of nodes in three PECs. e The number of loops per node in three PECs. f The node density of three PECs in the dense phase. g Corresponding q2 dependence of the mean decay rate (gamma, Γ) for three PECs from multiangle DLS experiments. h Comparison of hydrodynamic diameter for three PECs. Schematic of the expected PEC cluster structure for penta- (i), nona- (j), and tri(LM)-PEC (k). CG-MD simulation data and hydrodynamic diameter are presented as mean values ± standard deviation.
