1. Molecular dynamic simulation of interlayer water structure in Na-montmorillonite.
- Author
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KUANG Lian-fei, ZHOU Guo-qing, SHANG Xiang-yu, and ZHAO Xiao-dong
- Subjects
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MOLECULAR dynamics , *DYNAMICS , *COMPUTER simulation , *ELECTROMECHANICAL analogies , *MONTMORILLONITE - Abstract
The montmorillonite mineral with different water contents and the sodium chloride aqueous solution were investigated by molecular dynamics simulation, and the different characteristics of water and ion within these two systems were compared. The simulation results reveal that the locations of interlayer counterions are influenced by the ismor-phous substitution of mineral, and the interlayer water molecules form hydrogen bonds with the tetrahedron oxygen atoms, oriented along the mineral surface. By the way, the self-diffusion coefficient of water molecules and counterions in the interlayer is smaller than those in aqueous solution, especially in the zz direction. But the peak intensity of radial distribution functions between oxygen/hydrogen and sodium and inter-water atoms in montmorillonite system is higher than those in bulk solution, which means that the degree of integration of water molecules within the crystal layers is higher than the aqueous solution. All of these quantitative results show that the structure properties of interlayer water are significantly different from the free water molecules, and this study laid the foundation for the next step to study the high-pressure mechanical properties of saturated clay. [ABSTRACT FROM AUTHOR]
- Published
- 2013