Thermal and saline effects on the swelling deformation of montmorillonite: a molecular dynamics study

Dai, Wen-jie; Chen, Yong-gui; Ye, Wei-min; Wang, Qiong; Wu, Dong-bei

doi:10.1007/s10064-023-03506-8

Bull Eng Geol Environ

2023

DOI: 10.1007/s10064-023-03506-8

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Thermal and saline effects on the swelling deformation of montmorillonite: a molecular dynamics study

Wen-jie Dai,

Yong-gui Chen,

Wei-min Ye

et al.

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Cited by 4 publications

References 61 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.

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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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A macroscopic model for predicating stepwise crystalline swelling of montmorillonite

Dai,

Chen,

et al. 2024

Computers and Geotechnics

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Multiscale volumetric deformation in compacted bentonite triggered by anisotropic crystalline swelling

Dai,

Chen,

et al. 2025

Engineering Geology

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Thermal and saline effects on the swelling deformation of montmorillonite: a molecular dynamics study

Cited by 4 publications

References 61 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

A macroscopic model for predicating stepwise crystalline swelling of montmorillonite

Multiscale volumetric deformation in compacted bentonite triggered by anisotropic crystalline swelling

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