Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen Concentrations
Six groups of cellulose-water-oxygen simulation models with oxygen concentrations of 0%, 2%, 4%, 6%, 8%, and 10% were established by molecular dynamics software to analyze the effect of oxygen concentration on the mechanical properties of wood cellulose during water vapor heat treatment in terms of...
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| Format: | Article |
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MDPI AG
2023-02-01
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| Series: | Forests |
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| Online Access: | https://www.mdpi.com/1999-4907/14/2/371 |
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| author | Yuanyuan Guo Wei Wang Xuewei Jiang |
| author_facet | Yuanyuan Guo Wei Wang Xuewei Jiang |
| author_sort | Yuanyuan Guo |
| collection | DOAJ |
| description | Six groups of cellulose-water-oxygen simulation models with oxygen concentrations of 0%, 2%, 4%, 6%, 8%, and 10% were established by molecular dynamics software to analyze the effect of oxygen concentration on the mechanical properties of wood cellulose during water vapor heat treatment in terms of the number of hydrogen bonds, the diffusion coefficient of water molecules, the mean square displacement of cellulose chains, and mechanical parameters. The results showed that the diffusion coefficient of water molecules increased steadily as oxygen concentration increased, which affected cell size and density to some extent. The mean square displacement of the cellulose chain at a higher oxygen concentration was larger than at a lower oxygen concentration, indicating that the cellulose chain became more unstable at high oxygen concentration. This trend was consistent with the amount of hydrogen bonds inside the cellulose chains. The analysis of mechanical parameters showed that Young’s modulus and shear modulus showed a trend of increasing and then decreasing with increasing oxygen concentration, and wood cellulose had good resistance to deformation and rigidity at 2% oxygen concentration. Therefore, during the heat treatment of wood, appropriately increasing the oxygen concentration will potentially improve the rigidity and distortion resistance of wood. |
| first_indexed | 2024-03-11T08:48:29Z |
| format | Article |
| id | doaj.art-080e3675be704be888c4b27f15e6e654 |
| institution | Directory Open Access Journal |
| issn | 1999-4907 |
| language | English |
| last_indexed | 2024-03-11T08:48:29Z |
| publishDate | 2023-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Forests |
| spelling | doaj.art-080e3675be704be888c4b27f15e6e6542023-11-16T20:35:02ZengMDPI AGForests1999-49072023-02-0114237110.3390/f14020371Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen ConcentrationsYuanyuan Guo0Wei Wang1Xuewei Jiang2College of Engineering and Technology, Northeast Forestry University, Harbin 150040, ChinaCollege of Engineering and Technology, Northeast Forestry University, Harbin 150040, ChinaCollege of Engineering and Technology, Northeast Forestry University, Harbin 150040, ChinaSix groups of cellulose-water-oxygen simulation models with oxygen concentrations of 0%, 2%, 4%, 6%, 8%, and 10% were established by molecular dynamics software to analyze the effect of oxygen concentration on the mechanical properties of wood cellulose during water vapor heat treatment in terms of the number of hydrogen bonds, the diffusion coefficient of water molecules, the mean square displacement of cellulose chains, and mechanical parameters. The results showed that the diffusion coefficient of water molecules increased steadily as oxygen concentration increased, which affected cell size and density to some extent. The mean square displacement of the cellulose chain at a higher oxygen concentration was larger than at a lower oxygen concentration, indicating that the cellulose chain became more unstable at high oxygen concentration. This trend was consistent with the amount of hydrogen bonds inside the cellulose chains. The analysis of mechanical parameters showed that Young’s modulus and shear modulus showed a trend of increasing and then decreasing with increasing oxygen concentration, and wood cellulose had good resistance to deformation and rigidity at 2% oxygen concentration. Therefore, during the heat treatment of wood, appropriately increasing the oxygen concentration will potentially improve the rigidity and distortion resistance of wood.https://www.mdpi.com/1999-4907/14/2/371water vapor heat treatmentmolecular dynamicsoxygen concentrationwood cellulosemechanical properties |
| spellingShingle | Yuanyuan Guo Wei Wang Xuewei Jiang Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen Concentrations Forests water vapor heat treatment molecular dynamics oxygen concentration wood cellulose mechanical properties |
| title | Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen Concentrations |
| title_full | Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen Concentrations |
| title_fullStr | Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen Concentrations |
| title_full_unstemmed | Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen Concentrations |
| title_short | Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen Concentrations |
| title_sort | molecular dynamics study on mechanical properties of cellulose with water molecules diffusion behavior at different oxygen concentrations |
| topic | water vapor heat treatment molecular dynamics oxygen concentration wood cellulose mechanical properties |
| url | https://www.mdpi.com/1999-4907/14/2/371 |
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