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J Chem Phys. 2010 Oct 7;133(13):134902. doi: 10.1063/1.3495478.

Conformational studies of bottle-brush polymers absorbed on a flat solid surface.

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Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, D-55099 Mainz, Germany.


The adsorption of a bottle-brush polymer end-grafted with one chain end of its backbone to a flat substrate surface is studied by Monte Carlo simulation of a coarse-grained model, that previously has been characterized in the bulk, assuming a dilute solution under good solvent conditions. Applying the bond fluctuation model on the simple cubic lattice, we vary the backbone chain length N(b) from N(b)=67 to N(b)=259 effective monomeric units, the side chain length N from N=6 to N=48, and set the grafting density to σ=1, i.e., parameters that correspond well to the experimentally accessible range. When the adsorption energy strength ɛ is varied, we find that the adsorption transition (which becomes well-defined in the limit N(b)→∞, for arbitrary finite N) roughly occurs at the same value ɛ(c) as for ordinary linear chains (N=0), at least within our statistical errors. Mean square end-to-end distances and gyration radii of the side chains are obtained, as well as the monomer density profile in the direction perpendicular to the adsorbing surface. We show that for longer side chains the adsorption of bottle-brushes is a two-step process, the decrease of the perpendicular linear dimension of side chains with adsorption energy strength can even be nonmonotonic. Also, the behavior of the static structure factor S(q) is analyzed, evidence for a quasi-two-dimensional scaling is presented, and consequences for the interpretation of experiments are discussed.


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