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Molecular dynamics simulation of dodecyl dimethyl benzyl ammonium cation-intercalated montmorillonite

Published online by Cambridge University Press:  16 February 2024

Haotian Su ,
Yingchun Zhang Open the ORCID record for Yingchun Zhang [Opens in a new window] ,
Jinhong Zhou  and
Qingfeng Hou Open the ORCID record for Qingfeng Hou [Opens in a new window]
Haotian Su
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, P.R. China
Yingchun Zhang
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, P.R. China
Jinhong Zhou*
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, P.R. China
Qingfeng Hou
Affiliation:
State Key Laboratory of Enhanced Oil Recovery, Research Institute of Petroleum Exploration and Development, China National Petroleum Corporation (CNPC), Beijing, P.R. China
*
*Corresponding author: Jinhong Zhou; Email: zjh12387@126.com
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Abstract

Dodecyl dimethyl benzyl ammonium (DDBA) is a novel cation surfactant used to modify clay minerals. DDBA-intercalated montmorillonite is formed by the ion exchange between DDBA cations in the solution and cations in the montmorillonite interlayers. By using molecular dynamics simulations, we investigated the basal spacings, interlayer structures and dynamics of DDBA-montmorillonites. The results showed that the calculated basal spacings agreed well with experimental values and that the layering behaviours of DDBA had been revealed. The ammonium groups of DDBA ions preferred staying close to the centre of Si–O six-member rings. The benzyl group and lauryl group were oriented in parallel in the monolayer state, whereas they were tilted in other states. DDBA ions have very low mobility in the interlayer region, indicating that the negatively charged montmorillonite surfaces can effectively fix this positively charged surfactant. The microscopic structures and dynamics obtained in the present study provide atomic-scale insights into the properties of DDBA-intercalated clay minerals.

Keywords

Dodecyl dimethyl benzyl ammoniuminterlayer structuremobilitymolecular dynamics simulationmontmorillonite

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Article
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Clay Minerals , Volume 58 , Issue 4 , December 2023 , pp. 415 - 423
Copyright
Copyright © The Author(s), 2024. Published by Cambridge University Press on behalf of The Mineralogical Society of the United Kingdom and Ireland

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Footnotes

Associate Editor: Chunhui Zhou

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