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

被引：2

作者：

Bourassi, Lamiae ^{[1
]}

El Mrani, Meriem ^{[1
]}

Merzouki, Mohammed ^{[1
]}

Abidi, Rania ^{[1
]}

Bouammali, Haytham ^{[1
]}

Bouammali, Boufelja ^{[1
]}

Elfarh, Larbi ^{[2
]}

Touzani, Rachid ^{[1
]}

Challioui, Allal ^{[1
]}

Siaj, Mohamed ^{[3
]}

机构：

[1] Mohammed First Univ, Fac Sci, Lab Appl Chem & Environm LCAE, Organ Macromol Chem & Phytochem ECOMP, Oujda 62000, Morocco

[2] Mohammed First Univ, Fac Sci, Lab Theoret Phys Particles Modeling & Energies LPT, Oujda 62000, Morocco

[3] Univ Quebec Montreal, Chem Dept, Montreal, PQ H3C 3P8, Canada

来源：

POLYMERS | 2024年 / 16卷 / 09期

关键词：

cellulose; MD simulation; cellulose dissolution; ZnO/NaOH aqueous solution; hydrogen bonding; temperature behavior of cellulose; the interaction energy between cellulose and aqueous solvent; IONIC LIQUID; WATER; CRYSTALLINE; HYDROXIDE; MIXTURES;

D O I：

10.3390/polym16091211

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

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.

引用

页数：12

共 40 条

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