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

Year:    2018

Author:    Morgane Mahaud, Zengqiang Zhai, Michel Perez, Olivier Lame, Claudio Fusco, Laurent Chazeau, Ali Makke, Grégory Marque, Julien Morthomas

Communications in Computational Physics, Vol. 24 (2018), Iss. 3 : pp. 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.

Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/cicp.OA-2017-0146

Communications in Computational Physics, Vol. 24 (2018), Iss. 3 : pp. 885–898

Published online:    2018-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    14

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

Author Details

Morgane Mahaud

Zengqiang Zhai

Michel Perez

Olivier Lame

Claudio Fusco

Laurent Chazeau

Ali Makke

Grégory Marque

Julien Morthomas

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