Volume 24, Issue 3
COMPUTATIONAL SOFTWARE: Polymer Chain Generation for Coarse-Grained Models Using Radical-Like Polymerization

Morgane Mahaud, Zengqiang Zhai, Michel Perez, Olivier Lame, Claudio Fusco, Laurent Chazeau, Ali Makke, Gregory Marque & Julien Morthomas

Commun. Comput. Phys., 24 (2018), pp. 885-898.

Published online: 2018-05

[An open-access article; the PDF is free to any online user.]

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  • Abstract

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.

  • Keywords

Molecular dynamics (MD), coarse grained polymer model, LAMMPS, polymer, parallel computing.

  • AMS Subject Headings

82D60

  • Copyright

COPYRIGHT: © Global Science Press

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@Article{CiCP-24-885, author = {}, title = {COMPUTATIONAL SOFTWARE: Polymer Chain Generation for Coarse-Grained Models Using Radical-Like Polymerization}, journal = {Communications in Computational Physics}, year = {2018}, volume = {24}, number = {3}, pages = {885--898}, abstract = {

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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2017-0146}, url = {http://global-sci.org/intro/article_detail/cicp/12285.html} }
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