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Molecular Modelling of Pore Fluids in Clays

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Chemo-Mechanical Couplings in Porous Media Geomechanics and Biomechanics

Part of the book series: International Centre for Mechanical Sciences ((CISM,volume 462))

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Abstract

Recent advances in statistical mechanical molecular modelling of clay-fluid interactions will be discussed, with emphasis on empirical potential based Monte Carlo and molecular dynamics simulations. These methods will be illustrated by reference to the structure and dynamics of ions and solvent at hydrated clay surfaces. The aim of this research is to provide molecular scale insight into fluid dependent processes, for example; clay swelling, solute transport through clays, and clay compaction during burial. Models for the interparticle interactions will be reviewed, with particular reference to the various strategies used to represent clay-fluid systems. The general principles of Monte Carlo and molecular dynamics computer simulation will then be described. A number of specific issues arise when these techniques are applied to the properties of confined fluids: long-range interactions, system size limitations, boundary conditions, choice of thermodynamic ensemble, and statistical sampling. Throughout, we will compare and contrast recent computer simulations of clay-fluid systems with experimental data, and draw general lessons from these examples.

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Author information

Authors and Affiliations

  1. Department of Physics and Astronomy, University College London, Gower Street, London, WC 1 E 6BT, UK

    Neal Skipper

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  1. Neal Skipper
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Editors and Affiliations

  1. Institut National Polytechnique de Grenoble, France

    Benjamin Loret

  2. Eindhoven University of Technology, Netherlands

    Jacques M. Huyghe

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© 2004 Springer-Verlag Wien

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Skipper, N. (2004). Molecular Modelling of Pore Fluids in Clays. In: Loret, B., Huyghe, J.M. (eds) Chemo-Mechanical Couplings in Porous Media Geomechanics and Biomechanics. International Centre for Mechanical Sciences, vol 462. Springer, Vienna. https://doi.org/10.1007/978-3-7091-2778-0_12

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  • DOI: https://doi.org/10.1007/978-3-7091-2778-0_12

  • Publisher Name: Springer, Vienna

  • Print ISBN: 978-3-211-21323-0

  • Online ISBN: 978-3-7091-2778-0

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