Computer simulation of aqueous pore fluids in 2:1 clay minerals
Keyword(s):
AbstractMonte 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.
2007 ◽
Vol 253
(13)
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pp. 5580-5586
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2006 ◽
Vol 110
(35)
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pp. 17531-17538
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2015 ◽
Vol 656
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pp. 012182
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2013 ◽
Vol 228
(8)
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pp. 1227-1234
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2015 ◽
Vol 5
(2)
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pp. 135-142
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