1. Study of Cellulose Dissolution in ZnO/NaOH/Water Solvent Solution and Its Temperature-Dependent Effect Using Molecular Dynamics Simulation.
- Author
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Bourassi, Lamiae, El Mrani, Meriem, Merzouki, Mohammed, Abidi, Rania, Bouammali, Haytham, Bouammali, Boufelja, Elfarh, Larbi, Touzani, Rachid, Challioui, Allal, and Siaj, Mohamed
- Subjects
MOLECULAR dynamics ,RADIAL distribution function ,ZINC oxide ,ROOT-mean-squares ,CELLULOSE ,SOLVENTS ,BIOPOLYMERS - Abstract
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. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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