Monte Carlo simulations of Ca-montmorillonite hydrates Article

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Overview

abstract

• The role of the divalent cation calcium (Ca) on the stability and swelling of montmorillonite was investigated by using Monte Carlo simulations. The more stable basal spacings of the clay-water systems were determined using constant chemical potential simulations. Otay and Wyoming montmorillonites were the two model clays taken. The cations were found to be hydrated for all the water contents.

authors

• Chávez Páez Martín
• DePablo J.J.
• DePablo L.

publication date

• 2001-01-01

published in

• Journal of Chemical Physics  Journal

Research

keywords

• Calcium; Clay; Computer simulation; Free energy; Monte Carlo methods; Positive ions; Constant stress simulations; Montmorillonites; Hydrates

Identity

Digital Object Identifier (DOI)

• 10.1063/1.1374536

Additional Document Info

start page

• 10948

end page

• 10953

volume

• 114

issue

• 24