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1 results

  • Computer simulation of aqueous pore fluids in 2:1 clay minerals

  • N. T. Skipper
  • Journal:
    Mineralogical Magazine / Volume 62 / Issue 5 / October 1998
    Published online by Cambridge University Press:
    05 July 2018, pp. 657-667

  • Monte Carlo and molecular dynamics computer simulations are now able to provide detailed information concerning the structure, dynamics, and thermodynamics of pore fluids in 2:1 clays. This article will discuss interparticle interaction potentials currently available for atomistic simulations of clay-water systems, and will describe how computational techniques can be applied to modelling of clay systems. Some recent simulation studies of 2:1 clay hydration will then be reviewed. Comparison with experimental data promotes confidence in the molecular models and simulation techniques, and points to exciting future prospects.