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Mesoscopic Simulation of Dispersed Copolymers: Effects of Chain Length, Chemical Composition, and Block Length Distributions on Self‐Assembly
Author(s) -
Lemos Tiago,
Abreu Charlles,
Pinto José Carlos
Publication year - 2020
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201900042
Subject(s) - dissipative particle dynamics , mesoscopic physics , copolymer , polymer , dispersion (optics) , materials science , molar mass distribution , block (permutation group theory) , statistical physics , distribution (mathematics) , chemical physics , chain (unit) , molecular dynamics , particle (ecology) , physics , optics , chemistry , mathematics , computational chemistry , condensed matter physics , geometry , composite material , quantum mechanics , mathematical analysis , oceanography , geology
Polymer materials are normally constituted by chains of different sizes and compositions due to the stochastic nature of most polymerization mechanisms. For this reason, dissipative particle dynamics (DPD) simulations are carried out in the present work to investigate the effect of chain length distribution (CLD), chemical composition distribution (CCD), and block length distribution (BLD) on the process of self‐assembly of diblock copolymers. Flory and Poisson distributions are used to study CLD and BLD effects and bidispersed distributions are used for the study of CCD effects. Visual inspection and the static structure factor S ( q ) are used to evaluate the obtained structures. The results show that high dispersion in the CCD and different levels of dispersion in the BLDs of different components of the system increase the sizes of the segregated domains and decisively affect the structure and the purity of the formed mesophases.