CONICET | Buscador de Institutos y Recursos Humanos

This work presents a theoretical study of the translocation routes of nanoparticles throughpolymer-brush modifid nanopores. The calculations were performed with a moleculartheory that explicitly accounts for the shape, size, conformations and interactions of allmolecular species in the system. This work reports molecular-theory calculations allowinginhomogeneities in the three spatial dimensions, which allows to study for the fist timeoff-axis translocation routes, i.e. routes that do not coincide with the axis of the pore. Freeenergy landscapes within the pore were obtained for particles of different sizes and affiityfor the polymer brush. The minimum free-energy paths on these landscapes determine thetranslocation routes. Decreasing the size of the particle or increasing its affiity for thepolymer, shifts the translocation route from the central axis of the pore towards its walls.Interestingly, for a given polymer-particle affiity, there exists an intermediate particle sizethat results in the most flt potential of mean force for translocation, therefore, that willoptimize the rate of translocation.