Abstract
The main goal of this work is to evaluate the effect of dispersion forces on different properties of nanogels, such as size, net charge and surface electrostatic potential. This task was done by means of Monte Carlo coarse-grained simulations of nanogels in the presence of three different electrolytes. This model allows us to explicitly consider the dispersion interactions between ions inside the nanogel and monomer units rather than interactions between the ions and the nanoparticle as a whole. Our simulations reveal that dispersion forces can be responsible for charge inversion and the surface electrostatic potential inversion that cationic nanogels undergo in the presence of NaSCN. Moreover, these phenomena only take place if the bare charge of the nanogel is small enough. Our results also suggest that dispersions forces can induce a high capacity of permeation of some ions, such as thiocyanate, even into collapsed nanogels.
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