蒙脱石
剪切(物理)
材料科学
分子
晶体结构
分子动力学
复合材料
剪应力
结晶学
化学
计算化学
有机化学
作者
Ran Yuan,Wenming Wang,Yi He,Yong Fang,Xi-Long Huang
出处
期刊:Clay Minerals
[The Mineralogical Society]
日期:2022-09-01
卷期号:57 (3-4): 241-252
被引量:1
摘要
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 C 2/ 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 σ zz and unidirectional shear stress τ xy 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.
科研通智能强力驱动
Strongly Powered by AbleSci AI