Polymer Chain Generation for Coarse-Grained Models Using Radical-Like Polymerization

M Mahaud and ZQ Zhai and M Perez and O Lame and C Fusco and L Chazeau and A Makke and G Marque and J Morthomas, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 24, 885-898 (2018).

DOI: 10.4208/cicp.OA-2017-0146

This paper presents major improvements in the efficiency of the so- called Radical-Like Polymerization (RLP) algorithm proposed in "Polymer chain generation for coarse-grained models using radical-like polymerization" J. Chem. Phys. 128 (2008). Three enhancements are detailed in this paper: (1) the capture radius of a radical is enlarged to increase the probability of finding a neighboring monomer; (2) between each growth step, equilibration is now performed with increasing the relaxation time depending on the actual chain size; (3) the RLP algorithm is now fully parallelized and proposed as a "fix" within the "Lammps" molecular dynamics simulation suite.

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