Tingting Liu, Nikhil Rampal, Elias Nakouzi, Benjamin A Legg, Jaehun Chun, Lili Liu, Gregory K Schenter, James J De Yoreo, Lawrence M Anovitz, Andrew G Stack
Classical theories of particle aggregation, such as Derjaguin-Landau-Verwey-Overbeek (DLVO), do not explain recent observations of ion-specific effects or the complex concentration dependence for aggregation. Thus, here, we probe the molecular mechanisms by which selected alkali nitrate ions (Na+ , K+ , and NO3 - ) influence aggregation of the mineral boehmite (γ-AlOOH) nanoparticles. Nanoparticle aggregation was analyzed using classical molecular dynamics (CMD) simulations coupled with the metadynamics rare event approach for stoichiometric surface terminations of two boehmite crystal faces...
April 10, 2024: Langmuir: the ACS Journal of Surfaces and Colloids