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Threadings of interlocked ring polymers in melts.

Zhiyuan Cheng1, Hong Liu1, Guojie Zhang2

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Summary
This summary is machine-generated.

We studied threading in interlocked ring polymers ([n]catenanes) using simulations. The average number of threadings per chain scales with the number of rings (n) as Nthchain∼n^0.7863, revealing unique packing structures.

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Area of Science:

  • Polymer Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Topology significantly influences polymer chain dynamics and conformations.
  • Threading in ring polymers is a unique phenomenon arising from entanglement and circular topology.

Purpose of the Study:

  • Investigate threading statistics in melts of interlocked ring polymers ([n]catenanes).
  • Analyze the impact of catenation topology on polymer chain packing and threading probability.

Main Methods:

  • Employed molecular dynamics simulations using the Kremer-Grest model.
  • Utilized a modified algorithm based on primitive path analysis to study threading statistics.
  • Simulated [n]catenanes with varying n and fixed ring length (m=128).

Main Results:

  • Middle rings in [n]catenanes exhibit slightly lower threading capability than edging rings.
  • Chain-level threading probability follows a mean-field theory: pthchain(n)=1-(1-pthchain(n=1))^n.
  • Averaged number of threadings per chain scales with n as Nthchain∼n^α, with α ≈ 0.7863.

Conclusions:

  • The observed scaling of threading number with n is linked to the specific packing structure of interlocked rings, characterized by territory segregation.
  • Catenation topology fundamentally dictates the packing and threading behavior in these polymer melts.