Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation

doi:10.1088/1674-1056/19/10/109101

中国物理B ›› 2010, Vol. 19 ›› Issue (10): 109101-109101.doi: 10.1088/1674-1056/19/10/109101

Swelling of K⁺, Na⁺ and Ca²⁺-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation

刘涛¹, 田晓峰¹, 高涛¹, 赵宇²

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Mountain Hazards & Environment, Chinese Academy of Sciences & Ministry of Water Conservancy, Chengdu 610041, China

收稿日期:2009-11-06 修回日期:2010-04-08 出版日期:2010-10-15 发布日期:2010-10-15
基金资助:
Project supported by the Key Laboratory of Mountain Hazards and Earth Surface Processes, the Chinese Academy of Sciences.

Swelling of K⁺, Na⁺ and Ca²⁺-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation

Liu Tao(刘涛)^a), Tian Xiao-Feng(田晓峰)^a), Zhao Yu(赵宇)^b), and Gao Tao(高涛)^a)^†

^a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; ^b Institute of Mountain Hazards & Environment, Chinese Academy of Sciences & Ministry of Water Conservancy, Chengdu 610041, China

Received:2009-11-06 Revised:2010-04-08 Online:2010-10-15 Published:2010-10-15
Supported by:
Project supported by the Key Laboratory of Mountain Hazards and Earth Surface Processes, the Chinese Academy of Sciences.

摘要/Abstract

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^{+ <} Ca^{2 + )} from that of K⁺-, Na⁺-, and Ca^{2 +}-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 Ca^{2 +}ions have strong implications for the structure of interlayer. This leads to the differences in the layer spacings of the simulated K⁺-, Na⁺-, and Ca^{2 +}-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.

Abstract: 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⁺ < Ca^{2 +}) from that of K⁺-, Na⁺-, and Ca^{2 +}-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 Ca^{2 +}ions have strong implications for the structure of interlayer. This leads to the differences in the layer spacings of the simulated K⁺-, Na⁺-, and Ca^{2 +}-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.

Key words: montmorillonite, molecular dynamics simulation, swelling, hydration energy

中图分类号: (Computer simulation of liquid structure)

61.20.Ja

68.08.De (Liquid-solid interface structure: measurements and simulations) 82.30.-b (Specific chemical reactions; reaction mechanisms)

刘涛, 田晓峰, 赵宇, 高涛. Swelling of K⁺, Na⁺ and Ca²⁺-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation[J]. 中国物理B, 2010, 19(10): 109101-109101.

Liu Tao(刘涛), Tian Xiao-Feng(田晓峰), Zhao Yu(赵宇), and Gao Tao(高涛). Swelling of K⁺, Na⁺ and Ca²⁺-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation[J]. Chin. Phys. B, 2010, 19(10): 109101-109101.

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Swelling of K⁺, Na⁺ and Ca²⁺-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation

Swelling of K⁺, Na⁺ and Ca²⁺-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation

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