Molecular Dynamics Study on the Adsorption and Modification Mechanism of Polymeric Sand-Fixing Agent
Chemical sand-fixing technology has shown good potential in preventing desertification, but the effect is determined by materials. In this paper, the adsorption behavior of quartz and six common polymer sand-fixing agents under dry conditions was studied by molecular dynamics method. The results sho...
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| Format: | Article |
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MDPI AG
2022-08-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/14/16/3365 |
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| author | Wei Huang Xueyu Geng Jing Li Cuiying Zhou Zhen Liu |
| author_facet | Wei Huang Xueyu Geng Jing Li Cuiying Zhou Zhen Liu |
| author_sort | Wei Huang |
| collection | DOAJ |
| description | Chemical sand-fixing technology has shown good potential in preventing desertification, but the effect is determined by materials. In this paper, the adsorption behavior of quartz and six common polymer sand-fixing agents under dry conditions was studied by molecular dynamics method. The results show that all polymers could be adsorbed on the surface of quartz and their functional groups play an important role in the adsorption process. Compared with other materials, the binding energy and the number of hydrogen bonds of PAA-quartz composites were improved by 30.7–65.6% and 8.3–333.3%, respectively. It was found that the number of hydrogen bonds formed under the unit molecular was positively correlated with the mechanical properties of the improved sandy soil. This study provides an accurate, efficient and inexpensive qualitative evaluation method for the curing effect of sand fixers, which will assist in the screening and development of new high performance sand fixers. |
| first_indexed | 2024-03-09T09:50:29Z |
| format | Article |
| id | doaj.art-f3f9b98bc09948f3ad00bb8cf64419b0 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-09T09:50:29Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-f3f9b98bc09948f3ad00bb8cf64419b02023-12-02T00:12:11ZengMDPI AGPolymers2073-43602022-08-011416336510.3390/polym14163365Molecular Dynamics Study on the Adsorption and Modification Mechanism of Polymeric Sand-Fixing AgentWei Huang0Xueyu Geng1Jing Li2Cuiying Zhou3Zhen Liu4Guangdong Engineering Research Centre for Major Infrastructure Safety, School of Civil Engineering, Sun Yat-sen University, Guangzhou 510275, ChinaSchool of Engineering, University of Warwick, Coventry CV4 7AL, UKKey Laboratory for Polymeric Composite and Functional Materials of Ministry of Education, School of Chemistry, Sun Yat-sen University, Guangzhou 510275, ChinaGuangdong Engineering Research Centre for Major Infrastructure Safety, School of Civil Engineering, Sun Yat-sen University, Guangzhou 510275, ChinaGuangdong Engineering Research Centre for Major Infrastructure Safety, School of Civil Engineering, Sun Yat-sen University, Guangzhou 510275, ChinaChemical sand-fixing technology has shown good potential in preventing desertification, but the effect is determined by materials. In this paper, the adsorption behavior of quartz and six common polymer sand-fixing agents under dry conditions was studied by molecular dynamics method. The results show that all polymers could be adsorbed on the surface of quartz and their functional groups play an important role in the adsorption process. Compared with other materials, the binding energy and the number of hydrogen bonds of PAA-quartz composites were improved by 30.7–65.6% and 8.3–333.3%, respectively. It was found that the number of hydrogen bonds formed under the unit molecular was positively correlated with the mechanical properties of the improved sandy soil. This study provides an accurate, efficient and inexpensive qualitative evaluation method for the curing effect of sand fixers, which will assist in the screening and development of new high performance sand fixers.https://www.mdpi.com/2073-4360/14/16/3365molecular dynamicspolymeric sand-fixing agentadsorption mechanismsandy soil improvementmicroscopic mechanism |
| spellingShingle | Wei Huang Xueyu Geng Jing Li Cuiying Zhou Zhen Liu Molecular Dynamics Study on the Adsorption and Modification Mechanism of Polymeric Sand-Fixing Agent Polymers molecular dynamics polymeric sand-fixing agent adsorption mechanism sandy soil improvement microscopic mechanism |
| title | Molecular Dynamics Study on the Adsorption and Modification Mechanism of Polymeric Sand-Fixing Agent |
| title_full | Molecular Dynamics Study on the Adsorption and Modification Mechanism of Polymeric Sand-Fixing Agent |
| title_fullStr | Molecular Dynamics Study on the Adsorption and Modification Mechanism of Polymeric Sand-Fixing Agent |
| title_full_unstemmed | Molecular Dynamics Study on the Adsorption and Modification Mechanism of Polymeric Sand-Fixing Agent |
| title_short | Molecular Dynamics Study on the Adsorption and Modification Mechanism of Polymeric Sand-Fixing Agent |
| title_sort | molecular dynamics study on the adsorption and modification mechanism of polymeric sand fixing agent |
| topic | molecular dynamics polymeric sand-fixing agent adsorption mechanism sandy soil improvement microscopic mechanism |
| url | https://www.mdpi.com/2073-4360/14/16/3365 |
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