Premium
A Molecular Dynamics Study of the Mechanical Properties of Ionic Copolymers during Tension–Recovery Deformation
Author(s) -
Ma Mengze,
Fu Yao
Publication year - 2021
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.202000081
Subject(s) - copolymer , materials science , electrolyte , chemical physics , lamellar structure , polymer , molecular dynamics , chemical engineering , slippage , polymer chemistry , radius of gyration , ionic bonding , composite material , chemistry , ion , computational chemistry , organic chemistry , electrode , engineering
Polymer electrolytes have attracted ever‐increasing attention in the field of energy storage and conversion due to their significantly improved safety features and processability compared with liquid electrolytes and inorganic solid electrolytes. The mechanical integrity of ionic copolymers is one of the most important properties that need to be considered in the development of polymer electrolytes. In this study, the uniaxial tension–recovery studies are conducted in single‐ion diblock copolymers via coarse‐grained molecular dynamics simulation, where the fraction of the charged block is varied to form spherical, cylindrical, and lamellar morphologies. It is found that the dynamic hysteresis loss and permanent displacement have strong dependence on the fraction of the charged block and charge ratio. The change in the radius of gyration greatly varies for the different morphology. Furthermore, the charged copolymers are subjected to more changes in bond orientation during tension and also preserve more changes at recovery. It is likely that the charged monomers and counterions contribute to the stronger crosslinking effect in charged copolymers, reducing chain slippage and hysteresis loss.