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Article Dans Une Revue Communications in Computational Physics Année : 2018

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

Résumé

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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Dates et versions

hal-01803207 , version 1 (03-09-2019)

Identifiants

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Mahaud Morgane, Zengqiang Zhai, Michel Perez, O. Lame, Claudio Fusco, et al.. Polymer Chain Generation for Coarse-Grained Models Using Radical-Like Polymerization. Communications in Computational Physics, 2018, 24 (3), pp.885-898. ⟨10.4208/cicp.OA-2017-0146⟩. ⟨hal-01803207⟩
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