Molecular Modelling Combined with Advanced Chemistry for the Rational Design of Efficient Graphene Dispersing Agents

TL;DR

This study combines advanced chemistry and atomistic simulations to design and understand effective graphene dispersing agents, enhancing the production of graphene nanocomposites with optimized mechanical properties.

Contribution

It introduces pyrene-functional PMMAs synthesized via ATRP and click chemistry as efficient dispersing agents, supported by atomistic simulations for detailed structural insights.

Findings

Pyrene-functional PMMAs effectively disperse graphene in chloroform.

Simulations show good agreement with experimental dispersion behavior.

Structural conformations influence the mechanical performance of nanocomposites.

Abstract

Pyrene-functional PMMAs were prepared via ATRP-controlled polymerization and click reaction, as efficient dispersing agents for the exfoliation of few-layered graphene sheets (GS) in easily processable low boiling point chloroform. In parallel, detailed atomistic simulations showed fine dispersion of the GS/polymer hybrids in good agreement with the experiment. Moreover, the molecular dynamics simulations revealed interesting conformations (bridges, loops, dangling ends, free chains) of GS/polymer hybrids and allowed us to monitor their time evolution both in solution and in the polymer nanocomposite where the solvent molecules were replaced with PMMA chains. Microscopic information about these structures is very important for optimizing mechanical performance. It seems that the combination of atomistic simulation with advanced chemistry constitutes a powerful tool for the design of effective graphene dispersing agents that could be used for the production of graphene-based nanocomposites with tailor-made mechanical properties.