Application of molecular dynamics simulation method in micro-properties of clay minerals

被引：0
作者：
Yang W. [1 ,2 ,3 ]
Chen R.-P. [1 ,2 ,3 ]
Kang X. [1 ,2 ,3 ]
机构：
[1] Key Laboratory of Building Safety and Energy Efficiency of Ministry of Education, Hunan University, Changsha
[2] National Center for International Research Collaboration in Building Safety and Environment, Hunan University, Changsha
[3] College of Civil Engineering, Hunan University, Changsha
来源：
Yantu Gongcheng Xuebao/Chinese Journal of Geotechnical Engineering | 2019年 / 41卷
关键词：
Adsorption; Clay; Microscopic modeling; Molecular dynamics; Radionuclide; Swelling;
D O I：
10.11779/CJGE2019S1046
中图分类号：
学科分类号：
摘要：
The aim of the present paper is to investigate the application of molecular dynamics simulation methods on the micro properties of clay minerals. The evolution of the basal spacing of vermiculite with the increasing water content under the influence of temperature is illustrated. The diffusion behavior of water is much faster than that of Na+at the same hydrated state. Moreover, the evolution of diffusion of water and cations shows a great increase in the thresholds of each hydrated state and then a decrease till the next hydrated state. The adsorption mechanisms of radionuclide species onto defected kaolinite and substituted montmorillonite (001) surface in the presence of different counterions are studied. The thermodynamic behaviors of adhesion between the complexes and the MMT surface are calculated to evaluate the adsorption interaction. The complexes with the carbonate and covalent cations components exhibit a relative higher adhesion with the buffer material surface. © 2019, Editorial Office of Chinese Journal of Geotechnical Engineering. All right reserved.
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页码：181 / 184
页数：3
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