Morphological diagram of amphiphilic H-graft-P macromolecules: Theory and computer experiment

Abstract The morphological diagrams of H - graft - P macromolecules in poor solvent were evaluated by means of molecular dynamics simulations and analytical theory. The Diagrams contain regions of spherical solid, onion-like and vesicle particles, domains of elongated (disc-like, torus, and worm-like) structures, and the area with necklace and coil conformations. The diversity of different morphologies is a result of surface activity of monomer units leading to formation of surface-rich structures and outward orientation of polar groups at the surface. The shape depends on the macromolecule length, solvent quality and monomer unit characteristics. The Diagrams were constructed basing on the visual analysis and on the calculations of shape factors and aggregation numbers, and evaluated by the original analytical theory, where the interplay of bulk and surface effects determines the globule shape.