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Hydrodynamic interactions in topologically linked ring polymers.

Phillip M Rauscher1, Stuart J Rowan1,2,3,4, Juan J de Pablo1,4,5

  • 1Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.

Physical Review. E
|October 20, 2020
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Summary
This summary is machine-generated.

We developed a new method to study the dynamics of topologically linked ring polymers, overcoming computational challenges. This approach decouples topological and hydrodynamic interactions, enabling efficient simulations of complex polymer systems.

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Area of Science:

  • Polymer Physics
  • Computational Chemistry
  • Materials Science

Background:

  • Topologically linked ring polymers present significant challenges for studying their dynamics due to complex interactions.
  • Existing methods are often computationally prohibitive or mathematically intractable for these systems.

Purpose of the Study:

  • To develop efficient computational methods for simulating the dynamics of topologically linked ring polymers.
  • To investigate the interplay between topological constraints and hydrodynamic interactions in ring polymer dynamics.

Main Methods:

  • Preameraging hydrodynamic interactions (HI) of linked rings.
  • Utilizing the symmetry of ring polymers for hydrodynamic decoupling.
  • Developing novel Brownian dynamics algorithms.

Main Results:

  • Hydrodynamic decoupling of ring polymer dynamics, valid even for nonideal polymers and nonequilibrium conditions.
  • Demonstrated near-independence of topological effects and hydrodynamic interactions.
  • Achieved significant performance improvements in simulations of catenated ring polymers.

Conclusions:

  • The developed methods enable efficient simulation of large systems of linked rings with HI.
  • Findings are applicable to diverse systems like kinetoplast DNA, Olympic gels, and poly[n]catenanes.
  • The independence of topological and hydrodynamic effects simplifies the study of complex polymer dynamics.