Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation
文献类型：期刊论文
| 作者 | Tao, Liu1; Tian Xiao-Feng1; Yu, Zhao2,3 ; Tao, Gao1
|
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2010-10-01 |
| 卷号 | 19期号:10页码:656-662 |
| 关键词 | montmorillonite molecular dynamics simulation swelling hydration energy |
| ISSN号 | 1674-1056 |
| 通讯作者 | Tao, Gao |
| 合作状况 | 国内 |
| 英文摘要 | This 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 分类号 | P642.13 |
| 类目[WOS] | Physics, Multidisciplinary |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | LAYERED SILICATE NANOCOMPOSITES ; MONTE-CARLO SIMULATION ; CLAY-MINERALS ; MONTMORILLONITE ; CHEMISTRY ; WATER |
| 收录类别 | SCI |
| 资助信息 | Project supported by the Key Laboratory of Mountain Hazards and Earth Surface Processes, the Chinese Academy of Sciences |
| 语种 | 英语 |
| WOS记录号 | WOS:000282923600101 |
| 公开日期 | 2013-07-05 |
| 源URL | [http://ir.imde.ac.cn/handle/131551/5572]  |
| 专题 | 成都山地灾害与环境研究所_山地灾害与地表过程重点实验室 |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：成都山地灾害与环境研究所
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