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 studies 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 hydration/dehydration, solute transport through clays, and clay compaction during burial. Here we will focus primarily on the archetypal swelling clay: Wyoming montmorillonite.
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