Investigating the capabilities of nano-sized graphene and graphene oxide to be a nanosorbent for mixed pesticides in solution: MD simulation study

Prin Tadawattana; Sirin Sittiwanichai; Kyohei Kawashima; Jitti Niramitranon; Toshifumi Mori; Prapasiri Pongprayoon

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Investigating the capabilities of nano-sized graphene and graphene oxide to be a nanosorbent for mixed pesticides in solution: MD simulation study

Updated：2026-08-24

- Investigating the capabilities of nano-sized graphene and graphene oxide to be a nanosorbent for mixed pesticides in solution: MD simulation study
- Investigating the capabilities of nano-sized graphene and graphene oxide to be a nanosorbent for mixed pesticides in solution: MD simulation study
- 中国化学工程学报（英文） 2026年94卷第6期页码：17-25
- Affiliations：
  
  Department of Chemistry, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, Thailand
  Institute for Material Chemistry and Engineering, Kyushu University, Kasuga, Fukuoka 816-8580, Japan
  Department of Computer Engineering, Faculty of Engineering, Kasetsart University, Chatuchak, Bangkok 10900, Thailand
  Interdisciplinary Graduate School of Engineering Science, Kyushu University, Kasuga, Fukuoka 816-8580, Japan
  Center for Advanced Studies in Nanotechnology for Chemical, Food and Agricultural Industries, KU Institute for Advanced Studies, Kasetsart University, Bangkok 10900, Thailand
- Author bio：
  
  Corresponding authors. E-mail addresses: fsciprpo@ku.ac.th(T. Mori)
  toshi_mori@cm.kyushu-u.ac.jp(P. Pongprayoon)
- Funds：
  
  Kasetsart University Research and Development Institute(FF(KU)62.69);Grant-in-Aid for Scientific Research from JSPS(22H02035;23K23303;23KK0254;24K21756;25H02464);The calculations were carried out at Kasetsart University HPC service center (Nontri AI) and the Research Center for Computational Sciences in Okazaki(24-IMS-C105;25-IMS-C105)
- DOI：
  中图分类号：
- 收稿：2025-10-08，
  
  修回：2026-01-25，
  
  录用：2026-02-01，
  
  网络首发：2026-03-07，
  
  纸质出版：2026-06
- Accepted：
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Prin Tadawattana, Sirin Sittiwanichai, Kyohei Kawashima, 等. Investigating the capabilities of nano-sized graphene and graphene oxide to be a nanosorbent for mixed pesticides in solution: MD simulation study[J]. 中国化学工程学报（英文）, 2026,94(6):17-25.

Prin Tadawattana, Sirin Sittiwanichai, Kyohei Kawashima, et al. Investigating the capabilities of nano-sized graphene and graphene oxide to be a nanosorbent for mixed pesticides in solution: MD simulation study[J]. Chinese Journal of Chemical Engineering, 2026, 94(6): 17-25.
Prin Tadawattana, Sirin Sittiwanichai, Kyohei Kawashima, 等. Investigating the capabilities of nano-sized graphene and graphene oxide to be a nanosorbent for mixed pesticides in solution: MD simulation study[J]. 中国化学工程学报（英文）, 2026,94(6):17-25. DOI：

Prin Tadawattana, Sirin Sittiwanichai, Kyohei Kawashima, et al. Investigating the capabilities of nano-sized graphene and graphene oxide to be a nanosorbent for mixed pesticides in solution: MD simulation study[J]. Chinese Journal of Chemical Engineering, 2026, 94(6): 17-25. DOI：

摘要

Abstract

Pesticide contamination is a growing global environmental concern. Among various remediation methods

adsorption from wastewater remains one of the most cost-effective strategies. Graphene-based nanomaterials have been identified as promising candidates for this purpose. Recently

nanoscale graphene oxide (GO) has attracted interests due to its size compatibility with pesticide molecules

good biocompatibility

and low cytotoxicity

making it a potential pesticide sorbent. While a previous study revealed the adsorption mechanisms of individual pesticides (cyfluthrin (CFT)

diazinon (DZ)

and ivermectin (IVM))) onto nanoscale GO

the adsorption of mixed pesticides remains underexplored. This study investigates the adsorption of mixed pesticides (CFT

and IVM) onto GO with varying oxygen contents (25% (GO25) and 40% (GO40)) compared to pristine graphene (PG) using Molecular Dynamics (MD) simulations. The results reveal spontaneous competitive pesticide adsorption on all surfaces driven by alkyl-π and π-π interactions with the graphene-like regions. PG shows the most effective sorbent

while GO40 is the worst resulting in the highly shuffling motion of pesticides. IVM exhibits the strongest affinity across all materials and shows the highest surface occupancy

with its binding behaviour unaffected by oxygen content. In contrast

the CFT and DZ adsorption varies with GO oxygenation levels suggesting that surface functionalization can be tuned to selectively target specific pesticides. Pesticide clustering is also observed. IVM acts as a central anchor molecule through alkyl-π and π-π interactions and hydrogen bonds. These findings highlight the potential of nanoscale graphene materials as customizable sorbents for pest control.

关键词

Keywords

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