# Study of Cellulose Dissolution in ZnO/NaOH/Water Solvent Solution and Its Temperature-Dependent Effect Using Molecular Dynamics Simulation

## TL;DR

This study uses simulations to show that cellulose dissolves in a ZnO/NaOH/water solution at lower temperatures, which could help in its industrial use.

## Contribution

The study reveals the temperature-dependent solubility of cellulose in a ZnO/NaOH/water system through molecular dynamics simulations.

## Key findings

- Cellulose is insoluble in ZnO/NaOH/water at 298 K.
- Lowering the temperature to 273 K and 268 K increases cellulose solubility.
- Geometric deformation and reduced hydrogen bonds indicate dissolution at lower temperatures.

## 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.