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

Feng，Wei Qiang1; Al-Zaoari，Kamal1; Chen，Ze Jian2

2024-12-01

10.1007/s40948-024-00828-z

Geomechanics and Geophysics for Geo-Energy and Geo-Resources   影响因子和分区

2363-8419

2363-8427

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.

Cation dehydration Interaction energy Molecular dynamics simulation Shrinkage behavior

SCI

英语

第一

2-s2.0-85196189527

Scopus

1.Department of Ocean Science and Engineering,Southern University of Science and Technology,Shenzhen,China
2.Department of Civil and Environmental Engineering,The Hong Kong Polytechnic University,Hong Kong

Feng，Wei Qiang,Al-Zaoari，Kamal,Chen，Ze Jian. Insight on molecular interactions in shrinkage of Na-montmorillonite clay by molecular dynamics simulation[J]. Geomechanics and Geophysics for Geo-Energy and Geo-Resources,2024,10(1).

Feng，Wei Qiang,Al-Zaoari，Kamal,&Chen，Ze Jian.(2024).Insight on molecular interactions in shrinkage of Na-montmorillonite clay by molecular dynamics simulation.Geomechanics and Geophysics for Geo-Energy and Geo-Resources,10(1).

Feng，Wei Qiang,et al."Insight on molecular interactions in shrinkage of Na-montmorillonite clay by molecular dynamics simulation".Geomechanics and Geophysics for Geo-Energy and Geo-Resources 10.1(2024).