The role of urea in the solubility of cellulose in aqueous quaternary ammonium hydroxide.

ABSTRACT: We examine the role of water and urea in cellulose solubility in tetrabutylammonium hydroxide (TBAH). Molecular dynamics simulations were performed for several different solvent compositions with a fixed cellulose fraction. For each composition, two simulations were carried out with cellulose fixed in each of the crystalline and the dissolved states. From the enthalpy and the entropy of the two states, the difference in Gibbs free energy (ΔG) and hence the spontaneity is determined. A comparison with solubility experiments showed a strong correlation between the calculated ΔG and the experimental measurements. A breakdown of the enthalpic and entropic contributions reveals the roles of water and urea in solubility. At high water concentration, a drop in solubility is attribut

SUBMITTER: Walters MG 

PROVIDER: S-EPMC9049597 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature