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Molecular representation of (a) the bare α-Al2O3 nanoparticle (BNP), (b) sodium-dodecyl-sulfate (SDS), and (c) the coated α-Al2O3 nanoparticle (CNP) with 60 SDS molecules. (d) Example of the initial setup utilized in the SMD simulations: the SDS molecule in panel b is solvated in aqueous solution at 4 nm far from the center of mass of a single coated NP (CNP).
