Issue 17, 2022

Dynamic Monte Carlo simulations of strain-induced crystallization in multiblock copolymers: effects of dilution

Abstract

Multiblock copolymers containing alternating semicrystalline and molten blocks are good thermoplastic elastomers. Their crystallization in the stretching process is however complicated by the dilution effects, prior microphase separation and contrast chain rigidity of the molten blocks. We designed our systematic investigation with three integrated steps, and herein, as the first step, we considered only the dilution effects without prior microphase separation and contrast chain rigidity. We compared two extreme situations of local dilution separately corresponding to parallel-posited and antiparallel-posited block copolymers upon strain-induced crystallization. Our dynamic Monte Carlo simulations of diblock and tetrablock copolymers demonstrated that the stretching introduces a constraint on the diffusion of locally posited crystallizable blocks along the stretching direction for crystallization and thus enhances the dilution effects to result in a higher diversity in crystal stabilities. We observed that the strain-induced crystallization of parallel-posited copolymers behaved like the melt crystallization of homopolymers; in contrast, the strain-induced crystallization of antiparallel-posited copolymers yielded crystallites near the block junction, which are relatively small and less stable due to their local dilution suppressing their melting points. Similar to the case of spider dragline silks, two contrasting stabilities of crystallites in semicrystalline multiblock copolymers explain their good toughness. Our modeling approach paves the way toward a better understanding of the structure–property relationship in the semicrystalline thermoplastic elastomers.

Graphical abstract: Dynamic Monte Carlo simulations of strain-induced crystallization in multiblock copolymers: effects of dilution

Article information

Article type
Paper
Submitted
08 Feb 2022
Accepted
28 Mar 2022
First published
30 Mar 2022

Soft Matter, 2022,18, 3376-3383

Dynamic Monte Carlo simulations of strain-induced crystallization in multiblock copolymers: effects of dilution

Y. Guo, J. Wang, W. Luo and W. Hu, Soft Matter, 2022, 18, 3376 DOI: 10.1039/D2SM00193D

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