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Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation
Tao, Liu1; Tian Xiao-Feng1; Yu, Zhao2,3; Tao, Gao1
Corresponding AuthorTao, Gao
2010
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume19Issue:10Pages:656-662
SubtypeArticle
AbstractThis paper performs molecular dynamics simulations to investigate the role of the monovalent cations K, Na and the divalent cation Ca on the stability and swelling of montmorillonite. The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer. The simulations reproduced the swelling pattern of these montmorillonites, suggesting a mechanism of their hydration different (K+ < Na+ < Ca2+) from that of K+ -, Na+-, and Ca2+- montmorillonites. In particular, these results indicate that the valence of the cations has the larger impact on the behaviour of clay- water systems. It also finds that the differences in size and hydration energy of K+, Na+ and Ca2+ ions have strong implications for the structure of interlayer. This leads to the differences in the layer spacings of the simulated K+ -, Na+-, and Ca2+- montmorillonites. Furthermore, these simulations show that the K cations interact strongly with the clay sheets for the dehydrated clay sheets, but for the hydrated clays the Ca cations interact clearly strongly with the clay sheets.
KeywordMontmorillonite Molecular Dynamics Simulation Swelling Hydration Energy
WOS HeadingsScience & Technology ; Physical Sciences
WOS Subject ExtendedPhysics
Indexed BySCI
WOS KeywordLAYERED SILICATE NANOCOMPOSITES ; MONTE-CARLO SIMULATION ; CLAY-MINERALS ; MONTMORILLONITE ; CHEMISTRY ; WATER
Language英语
Quartile4区
TOP
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000282923600101
Funding OrganizationProject supported by the Key Laboratory of Mountain Hazards and Earth Surface Processes, the Chinese Academy of Sciences ; Chinese Academy of Sciences
Citation statistics
Cited Times:40[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imde.ac.cn/handle/131551/5572
Collection山地灾害与地表过程重点实验室
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Inst Mt Hazards & Environm, Chengdu 610041, Peoples R China
3.Minist Water Conservancy & Power, Chengdu 610041, Peoples R China
Recommended Citation
GB/T 7714
Tao, Liu,Tian Xiao-Feng,Yu, Zhao,et al. Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation[J]. CHINESE PHYSICS B,2010,19(10):656-662.
APA Tao, Liu,Tian Xiao-Feng,Yu, Zhao,&Tao, Gao.(2010).Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation.CHINESE PHYSICS B,19(10),656-662.
MLA Tao, Liu,et al."Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation".CHINESE PHYSICS B 19.10(2010):656-662.
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