2022
DOI: 10.48550/arxiv.2202.02191
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Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions

Andrea Zen,
Tai Bui,
Tran Thi Bao Le
et al.

Abstract: The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the all-important atomistic level since it depends on a complex and dynamic interplay of solvent-mediated electrostatic, hydrogen-bonding, and dispersion interactions. With this in mind we have performed an extensive set of classical molecular dynamics simulations (included enhanced sampling simulations) on the interactions between model… Show more

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