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Accurate modeling of diffusive transport of nanoparticles across nanopores isa particularly challenging problem. The reason is that for such narrow poresthe large surface-to-volume ratio amplifies the relevance of the nanoscopicdetails and of the effective interactions at the interface with pore walls.Close to the pore wall, there is no clear separation between the length scalesassociated with molecular interactions, layering of the solvent at theinterface with the pore and the particle size. Therefore, the standardhydrodynamic arguments may not apply and alternative solutions to determiningaverage transport coefficients need to be developed. We here address thisproblem by offering a multiscale ansatz that uses effective potentialsdetermined from molecular dynamics simulations to parametrise a four statestochastic model for the positional configuration of the particle in the pore.This is in turn combined with diffusivities in the centre of the pore and atthe pore wall to calculate the average diffusion constant. We apply this modelto the diffusion of fullerenes in a toluene filled slit nanopore and calculatethe mean diffusion coefficient as a function of the pore size. We show that theaccuracy of our model is affected by the partial slip of the toluene on thepore wall.

Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores