A molecular dynamics (MD) simulation of the solubility behaviours of cellulose in aqueous cuprammonium hydroxide solution

The dissolution of cellulose in cuprammonium hydroxide solution (CUAM) was studied using an MD simulation method under specific conditions. By monitoring the deformation in the geometry of the cellulose chains over the simulation time, we explained how the solvent dissolves the cellulose chains. We also investigated the behaviour of the solvent components (anions and cations) by a radial distribution function study, which showed that Na + ions play an important role in the cellulose dissolution process. The variation in the number of hydrogen bonds between cellulose chains was studied by counting the instantaneous hydrogen bonds during the simulation. On the other hand, the data collected indicated that the geometries of the cellulose chains have changed significantly and become less likely to be organized in parallel arrangements due to the formation of cellulose cuprammonium complexes.