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Volume 41 Issue S1
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YANG Wei, CHEN Ren-peng, KANG Xin. Application of molecular dynamics simulation method in micro-properties of clay minerals[J]. Chinese Journal of Geotechnical Engineering, 2019, 41(S1): 181-184. DOI: 10.11779/CJGE2019S1046
Citation: YANG Wei, CHEN Ren-peng, KANG Xin. Application of molecular dynamics simulation method in micro-properties of clay minerals[J]. Chinese Journal of Geotechnical Engineering, 2019, 41(S1): 181-184. DOI: 10.11779/CJGE2019S1046
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Application of molecular dynamics simulation method in micro-properties of clay minerals

  • 1. Key Laboratory of Building Safety and Energy Efficiency of Ministry of Education, Hunan University, Changsha 410082, China;
    2. National Center for International Research Collaboration in Building Safety and Environment, Hunan University, Changsha 410082, China;
    3. College of Civil Engineering, Hunan University, Changsha 410082, China

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  • Received Date: April 29, 2019
  • Published Date: July 14, 2019
    Graphical Abstract
    • Abstract
  • 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.
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    • References (16)
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