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

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

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.

Keywords: montmorillonite molecular dynamics simulation swelling hydration energy

Received: 06 November 2009
Revised: 08 April 2010
Accepted manuscript online:

PACS:	61.20.Ja	(Computer simulation of liquid structure)
	68.08.De	(Liquid-solid interface structure: measurements and simulations)
	82.30.-b	(Specific chemical reactions; reaction mechanisms)

Fund: Project supported by the Key Laboratory of Mountain Hazards and Earth Surface Processes, the Chinese Academy of Sciences.

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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 2010 Chin. Phys. B 19 109101

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

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