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Molecular Modeling to Predict the Optimal Mineralogy of Smectites as Binders of Aflatoxin

Published online by Cambridge University Press:  01 January 2024

Marek Szczerba Open the ORCID record for Marek Szczerba [Opens in a new window] ,
Youjun Deng  and
Mariola Kowalik-Hyla
Marek Szczerba*
Affiliation:
Institute of Geological Sciences, Polish Academy of Sciences, Kraków 31002, Poland
Youjun Deng
Affiliation:
Department of Soil and Crop Sciences, Texas A&M University, College Station, TX 77843-2474, USA
Mariola Kowalik-Hyla
Affiliation:
Institute of Geological Sciences, Polish Academy of Sciences, Kraków 31002, Poland
*
e-mail: m.szczerba@ingpan.krakow.pl
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Abstract

Numerous experiments have verified that smectites can adsorb aflatoxin B1 (AfB1) effectively and the efficiency of this process depends heavily on the chemical, physical, and mineralogical characteristics of the smectite. Several relationships between these characteristics and AfB1 sorption have been determined experimentally, but the molecular mechanisms underlying these were not investigated. In the current study the effects of charge density, type of exchange cation, and charge origin (octahedral vs. tetrahedral) on AfB1 sorption on smectites were analyzed by a series of molecular simulations. The calculations confirmed the formation of water bridges between carbonyl groups of AfB1 molecules and interlayer cations. Flat orientation of AfB1 molecules on smectite surfaces was also confirmed. For larger amounts of AfB1 molecules in the intercalates, self-association of two AfB1 molecules bound by π–π interaction was shown. The thermodynamics of AfB1 sorption depends heavily on the water content in the structure, being optimal for basal distances corresponding to two layers of water. A clear preference for sorption of AfB1 on smectites with bivalent cations (Ba2+, Ca2+) and an octahedral origin of its layer charge was confirmed and this was explained as steric hindrance between hydrated ions and AfB1 molecules, which tend to lie flat on smectite surfaces devoid of ions. Ba-montmorillonite with a charge of 0.4 per half unit cell was shown to have the smallest and thus the best potential energy of adsorption compared to the other layer charges.

Keywords

AdsorptionAflatoxin B1Molecular simulationsSmectite
Type
Original Paper
Information
Clays and Clay Minerals , Volume 70 , Issue 6 , December 2022 , pp. 824 - 836
Copyright
Copyright © The Author(s), under exclusive licence to The Clay Minerals Society 2023

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Footnotes

Associate Editor: Eric Ferrage

References

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