Rubik Cylinder Model for Dendronized Polymers

The authors introduce the semiflexible "Rubik cylinder" (RC) model, a model for investigating and illustrating the self-assembly of fibular-like macromolecules with complex internal structure. It is inspired by actual molecular geometries of interest. The RC model allows to reproduce basic experimental findings for dendronized polymers and serves to motivate another coarse-grained model, the less detailed Janus chain model, which has been recently introduced to capture the dynamics and superstructure formation of dendronized polymers. The RC model is solved by applying off-lattice Monte Carlo using mostly conventional moves, but also some model-adapted ones, which can be of use for other polymeric systems. This includes a so-called "phonebook"-move (geometric bridge), where parts of chains are regrown by efficiently using a lookup-table. The table represents a whole (sub)chain conformation of arbitrary length (or arbitrary number of monomers) by a single integer, the seed value of the random number generator. The phonebook move constitutes an extension of the concerted rotation move, and does not require solving nonlinear equations for constraints. Quantities characterizing the RC model will be defined and monitored and set in relation with RC conformations.