Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes
In this study, the mechanism of diazinon adsorption on single-walled carbon nanotubes (SWNTs), as well as multi-walled carbon nanotubes (MWNTs), was investigated using molecular modelling. Determination of the lowest energy sites of different types of carbon nanotubes (CNTs) was demonstrated. The ad...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-05-01
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| Series: | Ecotoxicology and Environmental Safety |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S0147651323003615 |
| _version_ | 1797840556482625536 |
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| author | Xinbao Fu Alaa Mohammed Hussein Wais Yaser Yasin Israa Taha Ibrahim Ahmed Subhi Ali Kadhum Al-Majdi Waleed Mohammed Khazaal Salema K. Hadrawi Ahmed S. Abed Yassin Riyahi Yan Cao |
| author_facet | Xinbao Fu Alaa Mohammed Hussein Wais Yaser Yasin Israa Taha Ibrahim Ahmed Subhi Ali Kadhum Al-Majdi Waleed Mohammed Khazaal Salema K. Hadrawi Ahmed S. Abed Yassin Riyahi Yan Cao |
| author_sort | Xinbao Fu |
| collection | DOAJ |
| description | In this study, the mechanism of diazinon adsorption on single-walled carbon nanotubes (SWNTs), as well as multi-walled carbon nanotubes (MWNTs), was investigated using molecular modelling. Determination of the lowest energy sites of different types of carbon nanotubes (CNTs) was demonstrated. The adsorption site locator module was used for this purpose. It was found that the 5-walled CNTs are the best MWNTs for diazinon elimination from water due to their higher interactions with diazinon. In addition, the adsorption mechanism in SWNT and MWNTs was determined to be wholly adsorption on the lateral surface. It is because the geometrical size of diazinon molecules is larger than the inner diameter of SWNT and MWNTs. Furthermore, the contribution of diazinon adsorption on the 5-wall MWNTs was the highest, for the lowest diazinon concentration in the mixture. |
| first_indexed | 2024-04-09T16:17:17Z |
| format | Article |
| id | doaj.art-a4070ff295e341e3b77fd50c5ac33e0f |
| institution | Directory Open Access Journal |
| issn | 0147-6513 |
| language | English |
| last_indexed | 2024-04-09T16:17:17Z |
| publishDate | 2023-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Ecotoxicology and Environmental Safety |
| spelling | doaj.art-a4070ff295e341e3b77fd50c5ac33e0f2023-04-24T04:36:58ZengElsevierEcotoxicology and Environmental Safety0147-65132023-05-01256114857Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubesXinbao Fu0Alaa Mohammed Hussein Wais1Yaser Yasin2Israa Taha Ibrahim3Ahmed Subhi Ali4Kadhum Al-Majdi5Waleed Mohammed Khazaal6Salema K. Hadrawi7Ahmed S. Abed8Yassin Riyahi9Yan Cao10Department of Pharmaceutical and Biological Engineering, Zibo Vocational Institute, Shandong Zibo 255314, China; Corresponding author.Biomedical Engineering Department, Al-Mustaqbal University College, 51001 Hillah, Babil, IraqCollege of Medical Technology, Al-Farahidi University, IraqAL-Nisour University College, Baghdad, IraqDepartment of Radiology & Sonar Techniques, AlNoor University College, Bartella, IraqDepartment of Biomedical Engineering, Ashur University College, Baghdad, IraqMazaya University College, IraqRefrigeration and Air-conditioning Technical Engineering Department, College of Technical Engineering, The Islamic University, Najaf, IraqDepartment of Prosthetic Dental Technology, Hilla University College, Babylon, IraqAn independent researcher, IraqSchool of Computer Science and Engineering, Xi’an Technological University, Xi’an 710021, ChinaIn this study, the mechanism of diazinon adsorption on single-walled carbon nanotubes (SWNTs), as well as multi-walled carbon nanotubes (MWNTs), was investigated using molecular modelling. Determination of the lowest energy sites of different types of carbon nanotubes (CNTs) was demonstrated. The adsorption site locator module was used for this purpose. It was found that the 5-walled CNTs are the best MWNTs for diazinon elimination from water due to their higher interactions with diazinon. In addition, the adsorption mechanism in SWNT and MWNTs was determined to be wholly adsorption on the lateral surface. It is because the geometrical size of diazinon molecules is larger than the inner diameter of SWNT and MWNTs. Furthermore, the contribution of diazinon adsorption on the 5-wall MWNTs was the highest, for the lowest diazinon concentration in the mixture.http://www.sciencedirect.com/science/article/pii/S0147651323003615DiazinonAdsorptionSingle- and multi-walled carbon nanotubesSimulation |
| spellingShingle | Xinbao Fu Alaa Mohammed Hussein Wais Yaser Yasin Israa Taha Ibrahim Ahmed Subhi Ali Kadhum Al-Majdi Waleed Mohammed Khazaal Salema K. Hadrawi Ahmed S. Abed Yassin Riyahi Yan Cao Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes Ecotoxicology and Environmental Safety Diazinon Adsorption Single- and multi-walled carbon nanotubes Simulation |
| title | Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes |
| title_full | Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes |
| title_fullStr | Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes |
| title_full_unstemmed | Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes |
| title_short | Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes |
| title_sort | molecular modeling investigation on mechanism of diazinon pesticide removal from water by single and multi walled carbon nanotubes |
| topic | Diazinon Adsorption Single- and multi-walled carbon nanotubes Simulation |
| url | http://www.sciencedirect.com/science/article/pii/S0147651323003615 |
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