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The aggregation of clay particles in aqueous solution is a ubiquitouseveryday process of broad environmental and technological importance. However,it is poorly understood at the all-important atomistic level since it dependson a complex and dynamic interplay of solvent-mediated electrostatic,hydrogen-bonding, and dispersion interactions. With this in mind we haveperformed an extensive set of classical molecular dynamics simulations(included enhanced sampling simulations) on the interactions between modelkaolinite nanoparticles in pure and salty water. Our simulations reveal highlyanisotropic behaviour in which the interaction between the nanoparticles variesfrom attractive to repulsive depending on the relative orientation of thenanoparticles. Detailed analysis reveals that at large separation (>1.5 nm)this interaction is dominated by electrostatic effects whereas at smallerseparations the nature of the water hydration structure becomes critical. Thisstudy highlights an incredible richness in how clay nanoparticles interact,which should be accounted for in e.g. coarse grained models of claynanoparticle aggregation.

Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions