Tuning Secondary Bonding Forces for Accelerated Dispersion of Cellulose Nanofibers

SJ Guo and XY Yuan and XZ Zhang and SZ Zhu, MACROMOLECULES, 57, 5389-5397 (2024).

DOI: 10.1021/acs.macromol.3c02365

Cellulose nanofibers are elementary building blocks of a wide variety of advanced functional materials. Nevertheless, the strong interfacial secondary bonds between cellulose molecular chains are against harvesting cellulose nanofibers from cellulose bundles that are built by nature, such as in plants. To address the above challenge, this work combines first-principles calculations, molecular dynamics simulations, and experimental implementations to show that an external electric field can facilitate and accelerate the dispersion of cellulose nanofibers by reducing the interfacial secondary bonding forces among cellulose molecular chains. An electro-dispersion method is implemented to apply computational findings. Experimental results show that the electric field can not only accelerate the dispersion process of cellulose nanofibers but also tune the mechanical properties of cellulose nanopapers assembled from the obtained cellulose nanofibers. Our discovery suggests new possibilities for developing building blocks of advanced functional materials from sustainable biological polymers where secondary bonds are essential.

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