Surface-Grafted Cellulose in Water: Interfacial Retention and Dynamical Ingress of Moisture AITranslate

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DOI：https://doi.org/10.1021/acsapm.2c00901

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Chemical modifications of pristine cellulose have been proven to be an effective way to limit moisture uptake and improve its compatibility with hydrophobic environments. Further understanding of the mechanism from an atomistic level would be more instructive in the design of such modifications. By modeling three functional molecules with short linear structures and employing non-equilibrium molecular dynamics simulations, the current work numerically studies how the molecular length (resulting from a different number of methylene units) of the grafted molecules can slow down incipient water ingress into the bulk cellulose and how phenomena related to the retention and ingress of water at the functionalized cellulose/water interface are identified. The simulation results show that when grafted with longer functional molecules, although the cellulose/water interface can retain more water, it can also significantly slow down the water ingress; furthermore, the simulations show an evident water exchange between the interface and the outer water environment. The outcomes from this work provide insights into surface treatments for cellulose and into industrially relevant processes for improving the performance of functionalized cellulose in hydrophobic environments.