Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions.

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 kaolinite nanoparticles in pure and salty water. Our simulations reveal highly anisotropic behavior, in which the interaction between the nanoparticles varies from attractive to repulsive depending on the relative orientation of the nanoparticles. Detailed analysis reveals that at l

SUBMITTER: Zen A 

PROVIDER: S-EPMC9109138 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature