Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes

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

doi:10.1016/j.ecoenv.2023.114857

Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes

Ecotoxicol Environ Saf. 2023 May:256:114857. doi: 10.1016/j.ecoenv.2023.114857. Epub 2023 Apr 6.

Authors

Affiliations

¹ Department of Pharmaceutical and Biological Engineering, Zibo Vocational Institute, Shandong Zibo 255314, China. Electronic address: xinbao202210@163.com.
² Biomedical Engineering Department, Al-Mustaqbal University College, 51001 Hillah, Babil, Iraq.
³ College of Medical Technology, Al-Farahidi University, Iraq.
⁴ AL-Nisour University College, Baghdad, Iraq.
⁵ Department of Radiology & Sonar Techniques, AlNoor University College, Bartella, Iraq.
⁶ Department of Biomedical Engineering, Ashur University College, Baghdad, Iraq.
⁷ Mazaya University College, Iraq.
⁸ Refrigeration and Air-conditioning Technical Engineering Department, College of Technical Engineering, The Islamic University, Najaf, Iraq.
⁹ Department of Prosthetic Dental Technology, Hilla University College, Babylon, Iraq.
¹⁰ An independent researcher, Iraq.
¹¹ School of Computer Science and Engineering, Xi'an Technological University, Xi'an 710021, China.

PMID: 37030051
DOI: 10.1016/j.ecoenv.2023.114857

Abstract

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.

Keywords: Adsorption; Diazinon; Simulation; Single- and multi-walled carbon nanotubes.

MeSH terms

Diazinon
Nanotubes, Carbon*
Pesticides*
Water

Substances

Water
Nanotubes, Carbon
Diazinon
Pesticides