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A molecular dynamics simulation study of paraquat intercalated montmorillonite

Published online by Cambridge University Press:  06 December 2024

Haotian Su ,
Yingchun Zhang Open the ORCID record for Yingchun Zhang [Opens in a new window] ,
Xiandong Liu Open the ORCID record for Xiandong Liu [Opens in a new window] ,
Qingfeng Hou Open the ORCID record for Qingfeng Hou [Opens in a new window]  and
Xiancai Lu
Haotian Su
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, China
Yingchun Zhang
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, China
Xiandong Liu*
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, China
Qingfeng Hou
Affiliation:
State Key Laboratory of Enhanced Oil Recovery, Research Institute of Petroleum Exploration and Development, China National Petroleum Corporation (CNPC), Beijing, China
Xiancai Lu
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, China
*
Corresponding author: Xiandong Liu; Email: [email protected]
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Abstract

Paraquat, one of the most widely utilized herbicides globally, causes a significant environmental challenge due to its poor degradation rate and tendency to adsorb into clay interlayers. Several remediation methods have been proposed but their effectiveness remains suboptimal. The primary reason for this is the lack of microscopic understanding of paraquat–montmorillonite interactions. In this work molecular dynamics simulations were applied to study the interlayer structures and mobility of paraquat intercalated montmorillonite. Two stable hydration states were identified from the calculated immersion energy curve, which corresponded to a water content of 185 mgwater/gclay and 278 mgwater/gclay (the most stable). Paraquats remained in direct contact with the clay surface in both the anhydrous and hydrated states. At the water content of 185 mgwater/gclay, paraquats formed π-π stacking while at 278 mgwater/gclay, they were separated by a layer of water. Paraquat showed very small self-diffusion coefficients in the interlayer space of montmorillonite, indicating rather limited motions. The results in this work provide a basis for a better understanding of the interaction of paraquat with clay minerals.

Keywords

hydration stateinterlayer structuremobilitymolecular dynamics simulationmontmorilloniteparaquat
Type
Original Paper
Information
Clays and Clay Minerals , Volume 72 , 2024 , e29
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Copyright
© The Author(s), 2024. Published by Cambridge University Press on behalf of The Clay Minerals Society

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