Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular Dynamics
Organic acid is an important factor that accelerates the aging of cellulosic insulation materials. In this study, the interactions between cellulose and five acids, representative of what may be found in an aging transformer, were studied using molecular dynamics. The adsorption process of the five...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-08-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/25/17/3938 |
| _version_ | 1797555262319493120 |
|---|---|
| author | Mengzhao Zhu Chao Gu Wenbing Zhu |
| author_facet | Mengzhao Zhu Chao Gu Wenbing Zhu |
| author_sort | Mengzhao Zhu |
| collection | DOAJ |
| description | Organic acid is an important factor that accelerates the aging of cellulosic insulation materials. In this study, the interactions between cellulose and five acids, representative of what may be found in an aging transformer, were studied using molecular dynamics. The adsorption process of the five acids onto the surface of crystalline cellulose shows that the three low molecular acids are more readily adsorbed onto cellulose than the two high molecular acids. The deformation and adsorption energies of the acids all increase with an increase in molecular weight when they are stably interacting with cellulose. However, the differences between adsorption energies and deformation energies are positive for the three low molecular acids, whereas they are negative for the two high molecular acids. This indicates that the attachments onto cellulose of low molecular acids are considerably more stabilized than those of the high molecular acids. This is consistent with the experimental results. Furthermore, based on the calculated solubility parameters of acids, the experimental result that the three low molecular acids are to a large degree absorbed onto the cellulose, whereas the two high molecular acids remain in the oil, was theoretically elucidated using the theory of similarity and intermiscibility. |
| first_indexed | 2024-03-10T16:44:57Z |
| format | Article |
| id | doaj.art-769d36266e5644679d4b30eb010d89ba |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T16:44:57Z |
| publishDate | 2020-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-769d36266e5644679d4b30eb010d89ba2023-11-20T11:43:53ZengMDPI AGMolecules1420-30492020-08-012517393810.3390/molecules25173938Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular DynamicsMengzhao Zhu0Chao Gu1Wenbing Zhu2Equipment Status Evaluation Center, State Grid Shandong Electric Power Research Institute, Jinan 250002, ChinaEquipment Status Evaluation Center, State Grid Shandong Electric Power Research Institute, Jinan 250002, ChinaEquipment Status Evaluation Center, State Grid Shandong Electric Power Research Institute, Jinan 250002, ChinaOrganic acid is an important factor that accelerates the aging of cellulosic insulation materials. In this study, the interactions between cellulose and five acids, representative of what may be found in an aging transformer, were studied using molecular dynamics. The adsorption process of the five acids onto the surface of crystalline cellulose shows that the three low molecular acids are more readily adsorbed onto cellulose than the two high molecular acids. The deformation and adsorption energies of the acids all increase with an increase in molecular weight when they are stably interacting with cellulose. However, the differences between adsorption energies and deformation energies are positive for the three low molecular acids, whereas they are negative for the two high molecular acids. This indicates that the attachments onto cellulose of low molecular acids are considerably more stabilized than those of the high molecular acids. This is consistent with the experimental results. Furthermore, based on the calculated solubility parameters of acids, the experimental result that the three low molecular acids are to a large degree absorbed onto the cellulose, whereas the two high molecular acids remain in the oil, was theoretically elucidated using the theory of similarity and intermiscibility.https://www.mdpi.com/1420-3049/25/17/3938organic acidscrystalline cellulosemolecular dynamicsadsorption |
| spellingShingle | Mengzhao Zhu Chao Gu Wenbing Zhu Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular Dynamics Molecules organic acids crystalline cellulose molecular dynamics adsorption |
| title | Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular Dynamics |
| title_full | Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular Dynamics |
| title_fullStr | Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular Dynamics |
| title_full_unstemmed | Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular Dynamics |
| title_short | Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular Dynamics |
| title_sort | investigation on the interaction between cellulosic paper and organic acids based on molecular dynamics |
| topic | organic acids crystalline cellulose molecular dynamics adsorption |
| url | https://www.mdpi.com/1420-3049/25/17/3938 |
| work_keys_str_mv | AT mengzhaozhu investigationontheinteractionbetweencellulosicpaperandorganicacidsbasedonmoleculardynamics AT chaogu investigationontheinteractionbetweencellulosicpaperandorganicacidsbasedonmoleculardynamics AT wenbingzhu investigationontheinteractionbetweencellulosicpaperandorganicacidsbasedonmoleculardynamics |