Modeling of comb polymers with a high branching density


Branched macromolecules are currently of great scientific interest. They are formed by a backbone carrying many closely spaced linear arms, and their most important property consists on their backbone stiffness due to the large branching density. From this property, one can reasonably expect lyotropic behaviour of these systems in solution and adsorbed on a surface. These molecules have a cylindrical shape and a characteristic size that ranges from a few nanometers (radius of their circular section) to hundreds of nanometers (contour length). Little is known at present about the nature of the backbone stiffness and its dependence on the monomers excluded volume and on the stereochemical constraints. The availability of high-performance computers allowed us to apply the Metropolis Monte Carlo algorithm to a coarse-grained model to describe bottle-brushes in a diluted solution or adsorbed on a surface. Accurate results are obtained for the value of the Flory exponent, the persistence length and the distribution functions of the distances between the monomers.

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