Polymer chain generation for coarse-grained models using radical-like polymerization

TL;DR

This paper introduces a novel radical-inspired method for generating equilibrated coarse-grained polymer melt configurations, allowing for flexible creation of various polymer structures with integrated relaxation.

Contribution

The paper presents a new radical-like polymerization technique for generating equilibrated polymer melt configurations, adaptable to complex nano-structured polymers.

Findings

Method produces configurations comparable to existing approaches.

Static properties confirm the method's suitability for equilibrated melts.

Flexible approach applicable to diblock and triblock copolymers.

Abstract

An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting molecules caching monomers); (ii) growth of chains within a solvent of monomers; (iii) termination: annihilation of radicals and removal of residual monomers. The main interest of this method is that relaxation is performed as chains are generated. Pure mono and poly-disperse polymers melts are generated and compared to the configurations generated by the Push Off method from Auhl et al.. A detailed study of the static properties (gyration radius, mean square internal distance, entanglement length) confirms that the radical-like polymerization technics is suitable to generate equilibrated melts. The method is flexible, and can be adapted to generate nano-structured polymers, namely diblock and triblock copolymers.