TY  - JOUR
AU  - Baer, Andreas
AU  - Malgaretti, Paolo
AU  - Kaspereit, Malte
AU  - Harting, Jens
AU  - Smith, Ana-Sunča
TI  - Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores
JO  - Journal of molecular liquids
VL  - 368
SN  - 0167-7322
CY  - New York, NY [u.a.]
PB  - Elsevier
M1  - FZJ-2022-05308
SP  - 120636 -
PY  - 2022
AB  - Accurate modeling of diffusive transport of nanoparticles across nanopores is a particularly challenging problem. The reason is that for such narrow pores the large surface-to-volume ratio amplifies the relevance of the nanoscopic details and of the effective interactions at the interface with pore walls. Close to the pore wall, there is no clear separation between the length scales associated with molecular interactions, layering of the solvent at the interface with the pore and the particle size. Therefore, the standard hydrodynamic arguments may not apply and alternative solutions to determining average transport coefficients need to be developed. We here address this problem by offering a multiscale ansatz that uses effective potentials determined from molecular dynamics simulations to parametrise a four state stochastic 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 at the pore wall to calculate the average diffusion constant. We apply this model to the diffusion of fullerenes in a toluene filled nanopore and calculate the mean diffusion coefficient as a function of the pore size. We show that it is the slip length of the nanoparticle on the pore wall that determines the accuracy of our model.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000931963000004
DO  - DOI:10.1016/j.molliq.2022.120636
UR  - https://juser.fz-juelich.de/record/912081
ER  -