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Backbone oriented anisotropic coarse grains for efficient simulations of polymers.

Florent Goujon1, Nicolas Martzel2, Alain Dequidt1

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Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Materials Science

Background:

  • Anisotropic particles are known for describing molecular interactions but are underutilized for polymers due to computational cost.
  • Existing methods for anisotropic particles in polymer simulations face challenges with computational time and demonstrating significant impact.

Purpose of the Study:

  • To introduce an efficient method for using anisotropic beads in polymer simulations.
  • To investigate the impact of anisotropic interactions versus isotropic interactions on various polymer properties.
  • To demonstrate the advantages of anisotropic beads in overcoming common issues in polymer simulations.

Main Methods:

  • Developed a novel method where anisotropic beads maintain principal orientation along the local backbone vector, eliminating torque calculations.
  • Applied this method to simulate polymer bulk systems.
  • Compared simulation results using anisotropic interactions against those using isotropic interactions.

Main Results:

  • The backbone-oriented anisotropic bead method significantly reduces computational time.
  • Anisotropic interactions resolve several issues typically encountered with isotropic interactions in polymer simulations.
  • Observed improvements in properties like density, pressure, chain network topology, local structure, and orientational order.

Conclusions:

  • Backbone-oriented anisotropic beads present a computationally efficient and effective approach for polymer simulations.
  • This method offers a promising avenue for developing more realistic coarse-grained potentials for polymers.
  • The findings suggest a paradigm shift towards utilizing anisotropic interactions for enhanced polymer modeling.