Structure of bottle-brush brushes under good solvent conditions: a molecular dynamics study
H Maleki and PE Theodorakis, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 505104 (2011).
We report a simulation study for bottle-brush polymers grafted on a rigid backbone. Using a standard coarse-grained bead-spring model extensive molecular dynamics simulations for such macromolecules under good solvent conditions are performed. We consider a broad range of parameters and present numerical results for the monomer density profile, density of the untethered ends of the grafted flexible backbones and the correlation function describing the range that neighboring grafted bottle-brushes are affected by the presence of the others due to the excluded-volume interactions. The end beads of the flexible backbones of the grafted bottle-brushes do not access the region close to the rigid backbone due to the presence of the side chains of the grafted bottle-brush polymers, which stretch the chains further in the radial directions. Although a number of different correlation lengths exist as a result of the complex structure of these macromolecules, their properties can be tuned with high accuracy in good solvents. Moreover, qualitative differences with 'typical' bottle- brushes are discussed. Our results provide a first approach to characterizing such complex macromolecules with a standard bead-spring model.
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