Knots as Topological Order Parameter For Semi-Flexible Polymers

Abstract

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

References in corpus (3)

• Microcanonical Analyses of Peptide Aggregation Processes
• Sequence determines degree of knottedness in a coarse-grained protein model
• Advanced multicanonical Monte Carlo methods for efficient simulations of nucleation processes of polymers

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