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A Molecular Dynamics Simulation Study of Fe-Containing Palygorskite

Published online by Cambridge University Press:  01 January 2024

Zhijun Lu ,
Jinhong Zhou  and
Xiancai Lu
Zhijun Lu
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, 210023, People’s Republic of China
Jinhong Zhou*
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, 210023, People’s Republic of China
Xiancai Lu
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, 210023, People’s Republic of China
*
*E-mail address of corresponding author: zjh12387@126.com
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Abstract

Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and Na+ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. Na+ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg.

Keywords

Fibrous clay mineralIronMolecular dynamics simulationPalygorskite
Type
Article
Information
Clays and Clay Minerals , Volume 69 , Issue 4 , August 2021 , pp. 399 - 405
Copyright
Copyright © Clay Minerals Society 2021

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Footnotes

This paper is based on a presentation made during the 4th Asian Clay Conference, Thailand, June 2020.

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