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In the present work, by means of computer simulation, we studied the adsorption and diffusion of polyelectrolyte macromolecules on oppositely charged surfaces. We considered the surface coverage and the charge of the adsorbed layer depending on the ionization degree of the macromolecules and the charge of the surface and carried out a computer experiment on the polymer diffusion within the adsorbed layers, taking into account its strong dependency on the surface coverage and the macromolecular ionization degree. The different regimes were distinguished that provided maximal mobility of the polymer chains along with a high number of charged groups in the layer, which could be beneficial for the development of the functional coatings. The results were compared with those of previous experiments on the adsorption of polyelectrolyte layers that may be applied as biocidal renewable coatings that can reversibly desorb from the surface. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

By means of computer simulation, we have investigated self-organization of a single macromolecule being amphiphilic on the level of an individual monomer unit. It was demonstrated first, that in selective solvent such macromolecules are able to form spontaneously spherical vesicle-like globules having empty cavity in their center and dense shell on their surface. [ABSTRACT FROM AUTHOR]