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

Published online by Cambridge University Press:  05 July 2018

N. T. Skipper
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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 simulationmolecular dynamicspore fluidsclay minerals
Type
Research Article
Information
Mineralogical Magazine , Volume 62 , Issue 5 , October 1998 , pp. 657 - 667
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 1998

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