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

M. Perez, O. Lame, F. Leonforte and J.-L. Barrat, J Chem Phys, 128, 234904:1-11 (2008).

A versatile 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 and (iii) termination: annihilation of radicals and removal of residual monomers. The main interest of this method is that relaxation is performed while chains are generated. Pure mono and polydisperse polymer melts are generated and compared to the configurations generated by the push off method from Auhl J. Chem. Phys. 119, 12718 (2003). A detailed study of the static properties (radius of gyration, mean square internal distance, entanglement length) confirms that the radical-like polymerization technique is suitable to generate equilibrated melts. Moreover, the method is flexible and can be adapted to generate nanostructured polymers, namely, diblock and triblock copolymers.

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