| Cite this article as: Feng Yan-Hong,Chen Shuai-Jie,Sun Hang. Molecular dynamics simulation of the miscibility of thermoplastic cellulose with PVA [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 036004 (in Chinese) |
| Molecular dynamics simulation of the miscibility of thermoplastic cellulose with PVA |
| Hits 349 Download times 77 Received:August 17, 2023 Revised:August 28, 2023 |
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| DOI
10.19855/j.1000-0364.2025.036004 |
| Key Words
Miscibility Oxidation-reduction modified cellulose Molecular dynamics Poly (vinyl alcohol) |
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| Abstract
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| For the first time, oxidation-reduction modified cellulose (ORC) was proposed to be blended with poly(vinyl alcohol) (PVA) for the preparation of composites. Molecular dynamics simulation (MD) was used to study the miscibility of ORC with PVA. Analysis of the intermolecular interaction energy and the number of hydrogen bonds revealed that the modification enhances the interaction between ORC and PVA, which promotes miscibility between the components. When the degree of modification of ORC reached 40%, the difference in solubility parameter between ORC and PVA was 2.02 (J/cm3)1/2, reaching the miscibility condition. The miscibility of ORC with 88% and 99% alcoholised PVA was investigated according to the Flory-Huggins theory. The results showed better miscibility of PVA (88%) with ORC. Analysis of the radial distribution function of the atoms forming hydrogen bonds in the blended system revealed that the carbonyl group on vinyl acetate is more inclined to form intermolecular hydrogen bonds with ORC, while the hydroxyl group on vinyl alcohol is more inclined to form intramolecular hydrogen bonds. Therefore, more intermolecular hydrogen bonds were formed in PVA (88%)/ORC blends, resulting in better miscibility. The results can provide theoretical guidance for the preparation of ORC/PVA composites. |
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