Coarse-grained models of AB2 miktoarm star copolymers considered in this work. f A is the volume fraction of the A group of each model.
Phase diagram of self-assembled cluster of AB2 miktoarm star copolymer with respect to composition volume fraction (f A) and A group-solvent repulsion (a AS).
(a) Average end-to-end distance of A group (d A) and (b) relative contraction and expansion ratio, , as a function of A group-solvent repulsion (a AS). A group volume fraction is classified by different colors.
Three principle radii of gyration () with respect to the number of molecules in the cluster (M) at a AS = 19k B T [(a) and (b)], a AS = 22k B T [(c) and (d)], and a AS = 25k B T [(e) and (f)]. The left column is at t = 500τ and the right column is at t = 15 000τ. The entire simulation box is shown at the upper left corner and enlarged selected representative micelles are shown at the upper right corner of each plot. B groups are shown as red surface while A group and solvent beads are omitted for clarity.
Time evolution of three principle radii of gyration () and the corresponding cluster at each time point (B groups are shown as red surface, A group and solvent beads are omitted for clarity). Growth process is illustrated for (a) a cylindrical micelle (a AS = 22k B T) and (b) a disc-like bilayer fragment (a AS = 25k B T).
Density profile of micelles (A group (blue bead) and B group (red surface) are shown; solvent beads are omitted for clarity) within the indicated box (8σ × 8σ × 42σ): (a) a AS = 28k B T and f A = 0.50, (b) a AS = 37k B T and f A = 0.50, and (c) a AS = 40k B T and f A = 0.28. x-axis represents the relative coordinate from the center of mass of the micelle along the long-dimension of the box.
Formation process of multi-layered micelles at a AS = 37k B T and f A = 0.5. Solvent beads are omitted for clarity. Note the formation of small micelles followed by large cluster formation through aggregation and phase separation inside the clusters.
Vesicle formation process in case of a AS = 28k B T. M is the number of molecules consist of corresponding cluster and , , and are the principle radii of gyration tensor in DPD cutoff distance unit, r c . B groups are shown as red surface, A group and solvent beads are omitted for clarity.
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