Computation of Hindrance Factor of diffusion for nanoconfined ions: Molecular Dynamic Simulations versus Continuum-based models
نویسندگان
چکیده
We report the self-diffusion coefficients and hindrance factor of diffusion of ions into cylindrical silica nanopores. We compare with the hindered diffusion coefficients used in continuum-based models of NF. Hindrance factors for diffusion estimated from the macroscopic hydrodynamic theory were found to be in fair quantitative agreement with MD simulations for a protonated pore but they strongly overestimate diffusion inside a deprotonated pore.
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