Study of Cellulose Dissolution in ZnO/NaOH/Water Solvent Solution and Its Temperature-Dependent Effect Using Molecular Dynamics Simulation
Lamiae Bourassi,
Meriem El Mrani,
Mohammed Merzouki,
Rania Abidi,
Haytham Bouammali,
Boufelja Bouammali,
Larbi Elfarh,
Rachid Touzani,
Allal Challioui,
Mohamed Siaj
Affiliations
Lamiae Bourassi
Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Meriem El Mrani
Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Mohammed Merzouki
Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Rania Abidi
Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Haytham Bouammali
Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Boufelja Bouammali
Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Larbi Elfarh
Laboratory of Theoretical Physics, Particles, Modeling and Energies (LPTPME), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Rachid Touzani
Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Allal Challioui
Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco
Cellulose is a biopolymer with numerous advantages that make it an ecological, economical, and high-performing choice for various applications. To fully exploit the potential of cellulose, it is often necessary to dissolve it, which poses a current challenge. The aqueous zinc oxide/sodium hydroxide (ZnO/NaOH/Water) system is a preferred solvent for its rapid dissolution, non-toxicity, low cost, and environmentally friendly nature. In this context, the behavior of cellulose chains in the aqueous solution of ZnO/NaOH and the impact of temperature on the solubility of this polymer were examined through a molecular dynamics simulation. The analysis of the root means square deviation (RMSD), interaction energy, hydrogen bond curves, and radial distribution function revealed that cellulose is insoluble in the ZnO/NaOH solvent at room temperature (T = 298 K). Decreasing the temperature in the range of 273 K to 268 K led to a geometric deformation of cellulose chains, accompanied by a decrease in the number of interchain hydrogen bonds over the simulation time, thus confirming the solubility of cellulose in this system between T = 273 K and T = 268 K.
