Advancing elastomer performance with dynamic bond networks in polymer- grafted single-chain nanoparticles: a molecular dynamics exploration

Y Wei and TK Yue and HX Li and PW Duan and HH Zhao and QH Chen and S Li and XY Fang and J Liu and LQ Zhang, NANOSCALE, 16, 11187-11202 (2024).

DOI: 10.1039/d4nr01306a

This research introduces a method to enhance the mechanical properties of elastomers by grafting polymer chains onto single-chain flexible nanoparticles (SCNPs) and incorporating dynamic functional groups. Drawing on developments in grafting polymers onto hard nanoparticle fillers, this method employs the distinct flexibility of SCNPs to diminish heterogeneity and enhance core size control. We use molecular dynamics (MD) simulations for a mesoscale analysis of structural properties, particularly the effects of dynamic functional group quantities and their distribution. The findings demonstrate that increased quantities of functional groups are correlated with enhanced mechanical strength and toughness, showing improved stress-strain responses and energy dissipation capabilities. Moreover, the uniformity in the distribution of these functional groups is crucial, promoting a more cohesive and stable dynamic bonding network. The insights gained from MD simulations not only advance our understanding of the microstructural control necessary for optimizing macroscopic properties, but also provide valuable guidance for the design and engineering of advanced polymer nanocomposites, thereby enhancing the material performance through strategic molecular design. This study explores how varying quantities and spatial distributions of functional groups on grafted polymer chains influence the mechanical properties of nanocomposites.

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