Coarse-Grained Simulations of Crystallization in Phase-Separated Polymer Blends with Block Copolymer Compatibilizers
Yunjia Zhang, Wenlin Zhang
TL;DR
This paper uses simulations to study how block copolymers affect crystallization in polymer blends, showing that interfaces and compatibilizers reduce crystallinity.
Contribution
The study introduces a new simulation framework to explore crystallization suppression in polymer blends due to interfacial incompatibility and compatibilizer effects.
Findings
Broad interfaces between polymers hinder crystallization due to incompatible species, not entanglement.
Block copolymer compatibilizers reduce interfacial crystallinity by impeding disentanglement.
Long copolymers can form tie bridges but also hinder loop bridge formation by suppressing crystallization.
Abstract
We employ coarse-grained molecular dynamics simulations to investigate crystallization in binary blends of phase-separated semicrystalline polymers with and without block copolymer compatibilizers. To mimic realistic semicrystalline polymer blends, we introduce mismatches in monomer sizes of different polymers to avoid artificial cocrystallization. By tuning the intermolecular interactions, we adjust the incompatibility and the width of the interfaces between different polymers. We find that broad interfaces significantly hinder crystallization and crystal stem growth, not due to entanglement constraints, but because of the presence of incompatible species near the interface. The suppression of crystallization extends beyond the interfacial region. Adding block copolymer compatibilizers, which impede disentanglement near the interface, further reduces interfacial crystallinity. While…
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Taxonomy
TopicsBlock Copolymer Self-Assembly · Polymer crystallization and properties · Advanced Polymer Synthesis and Characterization