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- Title
Study of Cellulose Dissolution in ZnO/NaOH/Water Solvent Solution and Its Temperature-Dependent Effect Using Molecular Dynamics Simulation.
- Authors
Bourassi, Lamiae; El Mrani, Meriem; Merzouki, Mohammed; Abidi, Rania; Bouammali, Haytham; Bouammali, Boufelja; Elfarh, Larbi; Touzani, Rachid; Challioui, Allal; Siaj, Mohamed
- 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.
- Subjects
MOLECULAR dynamics; RADIAL distribution function; ZINC oxide; ROOT-mean-squares; CELLULOSE; SOLVENTS; BIOPOLYMERS
- Publication
Polymers (20734360), 2024, Vol 16, Issue 9, p1211
- ISSN
2073-4360
- Publication type
Article
- DOI
10.3390/polym16091211