Backbone oriented anisotropic coarse grains for efficient simulations of polymers.

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.