Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes
- Title
- Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes
- 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.
- Scientific Type
- غير معروف
- Journal volume
- vol.256,114857
- Collaboration type
- مشترك
- Publish Date
- April 6, 2023
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 023
- Scopus quarter
- 1
- Scopus citation score
- 11.5
- Clarivate status
- In Clarivate
- Clarivate index year
- 2 023
- Clarivate impafact
- 6.800000191
- Pub. Med. status
- In PubMed
- Author (Publication)
- احمد صبحي علي حسين
- Journal (Publication)
- Ecotoxicology and Environmental Safety
- Publisher (Publication)
-
Elsevier
- ISSN
- 0147-6513
- Country (Publication)
-
Netherlands
- Country type
- عالمية
- College (Publication)
-
College of Health and Medical Technologies
- Departement (Publication)
-
Department of Radiology
- Media
-
Academic Paper
