Computer Simulation of Aqueous Pore Fluids in 2:1 Clay Minerals

N. T. Skipper
Department of Physics and Astronomy, University College, Gower Street, London WC1E 6BT, UK

Abstract: 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.

Keywords: Monte Carlo simulation • molecular dynamics • pore fluids • clay minerals

Mineralogical Magazine; October 1998 v. 62; no. 5; p. 657-667; DOI: 10.1180/002646198548043
© 1998, The Mineralogical Society
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