Swelling of K + , Na + and Ca 2 +-montmorillonites and hydration of interlayer cations : a molecular dynamics simulation

@inproceedings{Xiaofeng2010SwellingOK,
  title={Swelling of K + , Na + and Ca 2 +-montmorillonites and hydration of interlayer cations : a molecular dynamics simulation},
  author={Tian Xiao-feng},
  year={2010}
}
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… CONTINUE READING

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