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

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

2007-12-21

arxiv.org/abs/0712.3740v1

Physics

Condensed Matter

Statistical Mechanics

9 pages, 12 figures

Scientific paper

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.

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