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
-
Coarse-Grained Molecular Dynamics Modeling of Segmented Block Copolymers: Impact of the Chain Architecture on Crystallization and Morphology
Nébouy, Matthias | Morthomas, Julien | Fusco, Claudio | Baeza, Guilhem P. | Chazeau, LaurentMacromolecules, Vol. 53 (2020), Iss. 10 P.3847
https://doi.org/10.1021/acs.macromol.9b02549 [Citations: 12] -
Disentangling and Lamellar Thickening of Linear Polymers during Crystallization: Simulation of Bimodal and Unimodal Molecular Weight Distribution Systems
Zhai, Zengqiang | Fusco, Claudio | Morthomas, Julien | Perez, Michel | Lame, OlivierACS Nano, Vol. 13 (2019), Iss. 10 P.11310
https://doi.org/10.1021/acsnano.9b04459 [Citations: 40] -
Radiation-Driven Polymerisation of Methacrylic Acid in Aqueous Solution: A Chemical Events Monte Carlo Study
Sevcik, Aleksandras | Rinkevicius, Zilvinas | Adliene, DianaGels, Vol. 9 (2023), Iss. 12 P.947
https://doi.org/10.3390/gels9120947 [Citations: 0] -
Computational Generation of Polymer Chains
Pablo, Ibarra S. | Claudio, E. Torres | Alejandro, A. Pacheco2019 38th International Conference of the Chilean Computer Science Society (SCCC), (2019), P.1
https://doi.org/10.1109/SCCC49216.2019.8966406 [Citations: 0] -
Mechanistic Understanding of Sticker Aggregation in Supramolecular Polymers: Quantitative Insights from the Plateau Modulus of Triblock Copolymers
Nébouy, Matthias | Morthomas, Julien | Fusco, Claudio | Chazeau, Laurent | Jabbari-Farouji, Sara | Baeza, Guilhem P.Macromolecules, Vol. 55 (2022), Iss. 21 P.9558
https://doi.org/10.1021/acs.macromol.2c01455 [Citations: 5] -
Crystallization and Molecular Topology of Linear Semicrystalline Polymers: Simulation of Uni- and Bimodal Molecular Weight Distribution Systems
Zhai, Zengqiang | Morthomas, Julien | Fusco, Claudio | Perez, Michel | Lame, OlivierMacromolecules, Vol. 52 (2019), Iss. 11 P.4196
https://doi.org/10.1021/acs.macromol.9b00071 [Citations: 31] -
Linear, Star, Comb, and Ring Crystallizable Multiblock Copolymers Investigated by Molecular Dynamics Simulations
Morthomas, Julien | Viola, Veronica | Vallejo-Otero, Victor | Baeza, Guilhem P.Macromolecules, Vol. 56 (2023), Iss. 13 P.4800
https://doi.org/10.1021/acs.macromol.3c00619 [Citations: 1]