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Molecular Dynamics Study on the Effect of Temperature and Water Content to the Mechanical Properties of Na-Montmorillonite
Sodium montmorillonite (Na-MMT) is the predominant active mineral in clays. It is very sensitive to environmental factors, especially changes in temperature and moisture content. However, there is a lack of comprehensive studies on how temperature and moisture content affect the structural properties of Na-MMT on a microscopic scale. In this study, molecular dynamics (MD) simulations were used to analyse the structural and micromechanical behaviour of Na-MMT. The aim is to investigate how different temperatures (from 200 to 700 K) and water contents (10, 20 and 30%) affect the mechanical properties of Na-MMT. The simulation results highlight several key points: (1) The movement and behaviour of water molecules change significantly due to the temperature increase, leading to interlayer swelling, which reduces the mechanical properties. (2) Na-MMT exhibits anisotropy, with mechanical properties in the y-direction being superior to those in the x and z directions with increasing temperature and water content. (3) It was found that the higher the degree of hydration, the worse the mechanical properties of Na-MMT, which is consistent with observations in practical engineering applications. This study deepens the understanding of the microscopic characteristics of Na-MMT and further investigates the microstructural changes associated with the swelling mechanism of bentonite.
Molecular Dynamics Study on the Effect of Temperature and Water Content to the Mechanical Properties of Na-Montmorillonite
Sodium montmorillonite (Na-MMT) is the predominant active mineral in clays. It is very sensitive to environmental factors, especially changes in temperature and moisture content. However, there is a lack of comprehensive studies on how temperature and moisture content affect the structural properties of Na-MMT on a microscopic scale. In this study, molecular dynamics (MD) simulations were used to analyse the structural and micromechanical behaviour of Na-MMT. The aim is to investigate how different temperatures (from 200 to 700 K) and water contents (10, 20 and 30%) affect the mechanical properties of Na-MMT. The simulation results highlight several key points: (1) The movement and behaviour of water molecules change significantly due to the temperature increase, leading to interlayer swelling, which reduces the mechanical properties. (2) Na-MMT exhibits anisotropy, with mechanical properties in the y-direction being superior to those in the x and z directions with increasing temperature and water content. (3) It was found that the higher the degree of hydration, the worse the mechanical properties of Na-MMT, which is consistent with observations in practical engineering applications. This study deepens the understanding of the microscopic characteristics of Na-MMT and further investigates the microstructural changes associated with the swelling mechanism of bentonite.
Molecular Dynamics Study on the Effect of Temperature and Water Content to the Mechanical Properties of Na-Montmorillonite
Lecture Notes in Civil Engineering
Rujikiatkamjorn, Cholachat (editor) / Xue, Jianfeng (editor) / Indraratna, Buddhima (editor) / Li, Bonan (author) / Gui, Yilin (author) / Yu, Miao (author)
International Conference on Transportation Geotechnics ; 2024 ; Sydney, NSW, Australia
2024-10-18
9 pages
Article/Chapter (Book)
Electronic Resource
English
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