Molecular dynamics simulations of polyelectrolyte brushes : from single chains to bundles of chains
Using molecular dynamics simulations in combination with scaling analysis, we have studied the effects of the solvent quality and the strength of the electrostatic interactions on the conformations of spherical polyelectrolyte brushes in salt-free solutions. The spherical polyelectrolyte brush could...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 23(2007), 25 vom: 04. Dez., Seite 12716-28 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Using molecular dynamics simulations in combination with scaling analysis, we have studied the effects of the solvent quality and the strength of the electrostatic interactions on the conformations of spherical polyelectrolyte brushes in salt-free solutions. The spherical polyelectrolyte brush could be in one of four conformations: (1) a star-like conformation, (2) a "star of bundles" conformation in which the polyelectrolyte chains self-assemble into pinned cylindrical micelles, (3) a micelle-like conformation with a dense core and charged corona, or (4) a conformation in which there is a thin polymeric layer uniformly covering the particle surface. These different brush conformations appear as a result of the fine interplay between electrostatic and monomer-monomer interactions. The brush thickness depends nonmonotonically on the value of the Bjerrum length. This dependence of the brush thickness is due to counterion condensation inside the brush volume. We have also established that bundle formation in poor solvent conditions for the polymer backbone can also occur in a planar polyelectrolyte brush. In this case, the grafted polyelectrolyte chains form hemispherical aggregates at low polymer grafting densities, cylindrical aggregates at an intermediate range of the grafting densities, and vertically oriented ribbon-like aggregates at high grafting densities |
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| Beschreibung: | Date Completed 08.01.2008 Date Revised 27.11.2007 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |