Dissolution and conformational behavior of functionalized cellulose chains in the bulk, aqueous and non-aqueous...

In the present study, we employ all-atom molecular dynamics simulations to investigate the dynamic behaviors and structural properties of the native and modified cellulose chains in the bulk, aqueous, and organic media. Particular attention has been directed to the role of different hydrophobic and hydrophilic functional groups as linear and branched aliphatic and also cyclic pendent groups on the solubility and packing of the cellulose chain. The various properties related to density profile, mean squared displacement, intramolecular entropy, radius of gyration, and radial distribution function were calculated. The results showed that the chain tendency toward crystallinity decreased when the native cellulose chains were modified using functional groups. This issue is supported by the fact that modifying the chains decreases the compactness of the cellulose chains due to partial solubility increasing of the modified chains, especially for the chains functionalized by polyether groups. The present computational data highlights the crucial role of the functional groups with the hydrophilic nature and linear molecular architecture to reduce the cellulose chains compactness in both aqueous and organic media when compared with the other types of functional groups.