Probing Functionalized Cellulose/Polypropylene Interfacial Properties at the Molecular Scale

YX Wang and A Kiziltas and P Blanchard and TR Walsh, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 16325-16334 (2025).

DOI: 10.1021/acssuschemeng.5c04795

Integrating cellulose nanomaterials (CNMs) into polypropylene (PP) matrices can significantly improve the mechanical performance and environmental sustainability in industrial composite applications. However, achieving uniform dispersion of CNMs within PP remains challenging due to inherent differences in surface chemistry. To optimize dispersion and reinforcement, it is critical to understand the detailed atomistic interactions at the CNM/PP interfaces. In this study, molecular dynamics simulations were conducted to elucidate the interaction mechanisms between functionalized CNMs and PP. Wetting simulations demonstrated that surfaces functionalized with both linear and branched molecules exhibited hydrophobicity notably greater than that of untreated cellulose surfaces. Binding free energy calculations revealed that PP chains showed favorable attraction toward functionalized cellulose surfaces compared with those of the bare cellulose surfaces under ambient conditions. Steered molecular dynamics simulations further assessed the velocity and displacement distributions of PP chains perpendicular to the interfaces under loading. These findings provide valuable insights into the interfacial dynamics of CNM/PP composites, offering crucial guidance for the development of advanced, sustainable, high-performance composites.

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