Knots as a Topological Order Parameter for Semiflexible Polymers

Using a combination of the multicanonical Monte Carlo algorithm and the replica-exchange method, we investigate the influence of bending stiffness on the conformational phases of a bead-stick homopolymer model and present the pseudophase diagram for the complete range of semiflexible polymers, from flexible to stiff. Although it is a simple model, we observe a rich variety of conformational phases, reminiscent of conformations observed for synthetic polymers or biopolymers. Depending on the bending stiffness, the model exhibits different pseudophases like bent, hairpin, or toroidal. In particular, we find thermodynamically stable knots and unusual transitions into these knotted phases with a clear phase coexistence, but almost constant mean total energy, and hence almost no latent heat.