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Journal articles
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.
Cited literature [32 references]
https://hal-univ-rennes1.archives-ouvertes.fr/hal-00835450
Contributor : Laurent Jonchère <>
Submitted on : Wednesday, June 26, 2013 - 10:25:27 AM
Last modification on : Wednesday, January 13, 2021 - 3:13:01 AM
Long-term archiving on: : Friday, September 27, 2013 - 2:50:13 AM
Contributor : Laurent Jonchère <>
Submitted on : Wednesday, June 26, 2013 - 10:25:27 AM
Last modification on : Wednesday, January 13, 2021 - 3:13:01 AM
Long-term archiving on: : Friday, September 27, 2013 - 2:50:13 AM
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