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Mechanical properties of pristine smectite clay minerals and clay–polymer hybrids studied by density functional theory

Published online by Cambridge University Press:  22 November 2024

Sanam Bashir Open the ORCID record for Sanam Bashir [Opens in a new window] ,
Daniel Tunega Open the ORCID record for Daniel Tunega [Opens in a new window]  and
Eva Scholtzová Open the ORCID record for Eva Scholtzová [Opens in a new window]
Sanam Bashir
Affiliation:
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava, Slovakia
Daniel Tunega
Affiliation:
Institute of Soil Research, Department of Forest and Soil Sciences, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82b, A-1190 Wien, Austria
Eva Scholtzová*
Affiliation:
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava, Slovakia
*
Corresponding author: Eva Scholtzová; Email: [email protected]
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Abstract

Recent years have seen significant interest in the mechanical properties of clay–polymer hybrids due to their suitability for possible application as sustainable materials in green chemistry. The objective of the present study was to investigate the mechanical properties of clay–polymer hybrids and their corresponding pristine smectite clay minerals. The density functional theory (DFT) method, employing the D3 scheme for corrections of dispersion interactions, was used to calculate elastic constants (Cij) of models of pristine smectites, particularly montmorillonite, beidellite, saponite, and hectorite, and their hybrids built on the polymer poly(2-methyl-2-oxazoline), PMeOx. Following that, the elastic moduli, encompassing the bulk modulus (KVRH), shear modulus (GVRH), Young’s modulus (EVRH), and Poisson’s ratio (ν), were calculated. The results revealed a reduction in elastic constants and elastic moduli following the intercalation of smectite clay minerals with the PMeOx polymer. The findings highlighted a distinctive ranking of mechanical properties among pristine smectite clay minerals and clay–polymer hybrids, with hectorite and its hybrid (Htr-PMeOx) demonstrating better performance compared with saponite, montmorillonite, and beidellite and their respective hybrids.

Keywords

clay–polymer hybridsdensity functional theoryelastic constantspoly(2-methyl-2-oxazoline)smectites
Type
Original Paper
Information
Clays and Clay Minerals , Volume 72 , 2024 , e28
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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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