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A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE

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Clays and Clay Minerals

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.

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ACKNOWLEDGMENTS

The authors acknowledge the National Natural Science Foundation of China (Nos. 42002036 and 41572027) and are grateful to the High-Performance Computing Center (HPCC) of Nanjing University for the numerical calculations (on its blade cluster system) used here.

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Funding sources are as stated in the Acknowledgments.

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Correspondence to Jinhong Zhou.

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

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Lu, Z., Zhou, J. & Lu, X. A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE. Clays Clay Miner. 69, 399–405 (2021). https://doi.org/10.1007/s42860-021-00144-7

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