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• W2082797746 abstract "We report the self-diffusion coefficients and hindrance factor for the diffusion of ions into cylindrical hydrophilic silica nanopores (hydrated silica) determined from molecular dynamics (MD) simulations. We make a comparison with the hindered diffusion coefficients used in continuum-based models of nanofiltration (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." @default.
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• W2082797746 date "2012-06-10" @default.
• W2082797746 modified "2023-10-15" @default.
• W2082797746 title "Computation of the hindrance factor for the diffusion for nanoconfined ions: molecular dynamics simulations versus continuum-based models" @default.
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• W2082797746 doi "https://doi.org/10.1080/00268976.2011.645896" @default.
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