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Molecular dynamics modelling of Na-montmorillonite subjected to uniaxial compression and unidirectional shearing

Published online by Cambridge University Press:  25 January 2023

Ran Yuan ,
Wen-Ming Wang ,
Yi He Open the ORCID record for Yi He [Opens in a new window] ,
Yong Fang  and
Xi-Long Huang
Ran Yuan
Affiliation:
Key Laboratory of Transportation Tunnel Engineering, Ministry of Education, Southwest Jiaotong University, Chengdu 610031, China
Wen-Ming Wang
Affiliation:
Department of Geotechnical Engineering, School of Civil Engineering, Southwest Jiaotong University, Chengdu 610031, China Faculty of Engineering, Kyushu University, 744 Motooka Nishi-ku, Fukuoka 819-0395, Japan
Yi He*
Affiliation:
Faculty of Geosciences and Environmental Engineering, Southwest Jiaotong University, Chengdu 610031, China
Yong Fang
Affiliation:
Key Laboratory of Transportation Tunnel Engineering, Ministry of Education, Southwest Jiaotong University, Chengdu 610031, China
Xi-Long Huang
Affiliation:
Department of Geotechnical Engineering, School of Civil Engineering, Southwest Jiaotong University, Chengdu 610031, China
*
*Email: heyi@swjtu.edu.cn
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Abstract

This paper presents systematic molecular dynamics modelling of Na-montmorillonite subjected to uniaxial compression and unidirectional shearing. An initial 3D model of a single-cell Na-montmorillonite structure is established using the Build Crystal module. The space group is C2/m, and COMPASS force fields are applied. Hydration analysis of Na-montmorillonite has been performed to validate the simulation procedures, where the number of absorbed water molecules varied with respect to the various lattice parameters. A series of uniaxial compression stress σzz and unidirectional shear stress τxy values are applied to the Na-montmorillonite structure. It is shown that the lattice parameter and hydration degree exhibit significant influence on the stress–strain relationship of Na-montmorillonite. The ultimate strain increases with increases in the lattice parameter but decreases in the number of water molecules. For saturated Na-montmorillonite, more water molecules result in a stiffer clay mineral under uniaxial compression and unidirectional shearing.

Keywords

molecular dynamicsNa-montmorillonitestress–strain relationshipuniaxial compressionunidirectional shearing
Type
Article
Information
Clay Minerals , Volume 57 , Issue 3-4 , September 2022 , pp. 241 - 252
Copyright
Copyright © The Author(s), 2023. Published by Cambridge University Press on behalf of The Mineralogical Society of Great Britain and Ireland

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Footnotes

Associate Editor: Chun Hui Zhou

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