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Computation of the hindrance factor for the diffusion for nanoconfined ions: molecular dynamics simulations versus continuum-based models

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.
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Haochen Zhu, Aziz Ghoufi, Anthony Szymczyk, Béatrice Balannec, Denis Morineau. Computation of the hindrance factor for the diffusion for nanoconfined ions: molecular dynamics simulations versus continuum-based models. Molecular Physics, Taylor & Francis, 2012, 110 (11-12), pp.1107-1114. ⟨10.1080/00268976.2011.645896⟩. ⟨hal-00835450⟩

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