A molecular dynamics study on the structural and mechanical properties of hydrated kaolinite system under tension

被引:14
作者
Han, Zongfang [1 ]
Yang, Hua [1 ]
He, Manchao [1 ]
机构
[1] China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing 100083, Peoples R China
关键词
hydrated kaolinite; microstructure; mechanical properties; molecular dynamics; HALLOYSITE NANOTUBES; INTERLAYER STRUCTURE; COMPUTER-SIMULATION; ELASTIC PROPERTIES; CRYSTAL-STRUCTURE; WATER-MOLECULES; CLAY; MONTMORILLONITE; 1ST-PRINCIPLES; REFINEMENT;
D O I
10.1088/2053-1591/ab2562
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Molecular dynamics method was used to investigate the structural and mechanical properties of hydrated kaolinite with 7, 8.6 and 10 angstrom interlayer spacings. The microstructure parameters of the three systems, such as lattice parameters, volume and d-spacing, were calculated. The diffusion coefficients of interlayer water molecules were calculated and compared with theoretical results. The results for 2D (xy) and 3D motion indicated that the self-diffusion coefficient increased with the increasing of the number of water molecules and kaolinite layers hinder the diffusion of water molecules. Moreover, the dynamics of water molecules confined in kaolinite was analyzed, which demonstrated that strong hydrogen bonds can be formed between water molecules and kaolinite layers, and the hydroxyl surface is hydrophilic. The deformation and failure processes of hydrated kaolinite systems were tracked, and the corresponding stress-strain curves were obtained. In addition, the tensile strength and Young's modulus were derived. The results indicated that the mechanical properties declined significantly with the increasing number of interlayer water molecules, and the [001] direction was the most affected, followed by [010] and [100] directions.
引用
收藏
页数:11
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