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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Published on: September 26, 2016

A topology preserving method for generating equilibrated polymer melts in computer simulations.

Gopinath Subramanian1

  • 1Scientific Computation Research Center, Rensselaer Polytechnic Institute, Troy, New York 12180-3590, USA. gsub@scorec.rpi.edu

The Journal of Chemical Physics
|November 2, 2010
PubMed
Summary

This study introduces a novel method for polymer melt equilibration by doubling molecular weight, significantly reducing simulation time. The technique preserves polymer structure and is effective for various architectures.

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Area of Science:

  • Polymer Physics
  • Computational Materials Science
  • Statistical Mechanics

Background:

  • Generating equilibrated polymer melt configurations is computationally intensive.
  • Existing methods often struggle with long relaxation times, especially for high molecular weights.

Purpose of the Study:

  • To develop an efficient method for generating equilibrated polymer melt configurations.
  • To reduce the computational time required for polymer melt simulations.

Main Methods:

  • Successively doubling molecular weight by scaling the simulation box and adding beads.
  • Applying compressive deformations at each stage to accelerate equilibration.
  • Preserving the random walk nature and topological state of polymer chains.

Main Results:

  • Achieved equilibration with relaxation times significantly shorter than reptation time.
  • Demonstrated effectiveness for linear polymers up to N=1024 and cyclic polymers up to N=8192.
  • Simulation time scales quadratically with molecular weight (N^2).

Conclusions:

  • The new method offers a substantial speedup for polymer melt equilibration.
  • It is applicable to diverse polymer architectures, including linear and cyclic forms.
  • This approach is valuable for simulating complex polymer systems.