Computational study of the dissolution of cellulose into single chains: the role of the solvent and agitation

Abstract We investigate the dissolution mechanism of cellulose using molecular dynamics simulations in both water and a mixture solvent consisting with Na $$^+$$ + , OH $$^-$$ - urea. As first computational study its kind, we apply periodic external forces that mimic agitation suspension. Without agitation, bundles do not dissolve, neither nor solvent. In bundle swells significant amounts urea entering bundle, as well more than subjected to pure water. also find solution stabilizes sheets, while these immediately collapse into bundles. Under dissolve easily water, where sheets remain are bound together through hydrophobic interactions. Our findings highlight importance solvent, interactions, consistent experimental results. Graphical abstract