Molecular insights into the temperature and pressure dependence of mechanical behavior and dynamics of Na-montmorillonite clay

Ghazanfari, Sarah; Alesadi, Amirhadi; Liao, Yangchao; Zhang, Yida; Xia, Wenjie

doi:10.1039/d3na00365e

Nanoscale Adv.

2023

DOI: 10.1039/d3na00365e

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Molecular insights into the temperature and pressure dependence of mechanical behavior and dynamics of Na-montmorillonite clay

Sarah Ghazanfari

Amirhadi Alesadi

Yangchao Liao

et al.

Abstract: This study explores the tensile behavior and dynamical heterogeneity of sodium montmorillonite under extreme conditions using molecular dynamics simulations, providing insights to advance the development of clay minerals for engineering applications.

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Cited by 6 publications

References 84 publications

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Insight on molecular interactions in shrinkage of Na-montmorillonite clay by molecular dynamics simulation

Feng,

Al-Zaoari,

Chen

2024

Geomech. Geophys. Geo-energ. Geo-resour.

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Expansive soils are known to be hazardous materials for infrastructure due to their high shrinking or swelling potential. Understanding the shrinking factors of expansive soils such as montmorillonite (MMT) is essential for predicting their mechanical properties. The interactions between the components of Na-MMT clays, e.g., MMT layer–layer (LL), layer–cation (LC), layer–water (LW) and water–cation (WC), are responsible for its shrinking behavior. In this study, molecular dynamics simulation and grand canonical Monte Carlo simulations are used to investigate the interaction energy evolution in the layered structure of Na-MMT for the shrinkage mechanisms analysis of clay. The results of simulation indicate that the magnitude of the interaction energy contributed by the interlayer cations dehydration is the driving force of the interlayer shrinkage. Furthermore, in the hydrated state, with one water layer, two water layers and three water layers, the attractive interactions between WC and LW, maintain the stability of the clay layers. However, at the dry state, the interaction energy between layers and cations appears to be the most essential component in holding the stacked layers together, which provides structural stability to the clay sheets. Finally, the study reveals that intermolecular interactions contribute to the mechanical properties of clays such as cohesive and elastic properties.

show abstract

Insight on molecular interactions in shrinkage of Na-montmorillonite clay by molecular dynamics simulation

Feng,

Al-Zaoari,

Chen

2024

Geomech. Geophys. Geo-energ. Geo-resour.

View full text Add to dashboard Cite

show abstract

New insight into the temperature effect on adsorption of cationic guar gum on halloysite – properties of the obtain systems

Godek,

Wasilewska,

Maciołek

et al. 2024

Chemical Engineering Research and Design

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Mechanical properties of defective kaolinite in tension and compression: A molecular dynamics study

Xiao,

Chai,

et al. 2023

Applied Clay Science

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Molecular insights into the temperature and pressure dependence of mechanical behavior and dynamics of Na-montmorillonite clay

Abstract: This study explores the tensile behavior and dynamical heterogeneity of sodium montmorillonite under extreme conditions using molecular dynamics simulations, providing insights to advance the development of clay minerals for engineering applications.

Cited by 6 publications

References 84 publications

Insight on molecular interactions in shrinkage of Na-montmorillonite clay by molecular dynamics simulation

Insight on molecular interactions in shrinkage of Na-montmorillonite clay by molecular dynamics simulation

New insight into the temperature effect on adsorption of cationic guar gum on halloysite – properties of the obtain systems

Mechanical properties of defective kaolinite in tension and compression: A molecular dynamics study

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