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Area of Science:

  • Polymer Physics
  • Computational Chemistry
  • Soft Matter Physics

Background:

  • Understanding the energy landscape of polymers is crucial for predicting their behavior.
  • Knotted polymers exhibit complex conformational properties distinct from unknotted ones.
  • Efficiently determining polymer topology is a significant challenge in computational studies.

Purpose of the Study:

  • To characterize the energy landscape of a model knotted ring polymer across three distinct topologies.
  • To develop and validate a robust method for identifying polymer topology.
  • To investigate the relationship between topology, energy landscape, and material properties.

Main Methods:

  • Utilized basin-hopping global optimization with unrestricted perturbation moves.
  • Employed an isotropic radial potential to determine crossing number and topology.
  • Analyzed first passage time distributions to understand relaxation dynamics.

Main Results:

  • Identified multifunnel energy landscapes with diverse relaxation time scales for all three topologies.
  • Located a highly symmetrical global minimum with a distinct heat capacity peak.
  • Observed that the unknotted topology forms kinetic traps due to alternative low-energy minima.

Conclusions:

  • The developed radial potential method is effective for topology assignment and enhances basin-hopping efficiency.
  • Knotted ring polymers exhibit complex energy landscapes with implications for their physical properties.
  • The observed kinetic traps and landscape features offer avenues for novel materials design.