Atomic boundary position and steric effects on ion transport and separation through nanoporous graphene membrane

Mahmud, Morshed; Kim, BoHung

doi:10.1007/s12206-023-0129-y

Cited by 2 publications

(2 citation statements)

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“…24 When the system size becomes comparable to the molecular size, the liquid flow at the material interfaces exhibits substantially different physics from the continuum description due to the effect of local variants like density layering, slip velocity, surface forces or local viscosity. 25 In recent decades, numerically [26][27][28] and experimentally, 29,30 it has been well established that due to the strong interaction strength between wall-fluid molecules in nanoconfinement, a density oscillation is observed near the wall which influences interfacial transport. The studies by Neek-Amal et al reported that density layering significantly affects water flow through nanoconfinement when the confinement size becomes less than 2 nm.…”

Section: Introductionmentioning

confidence: 99%

“…In recent decades, numerically 26–28 and experimentally, 29,30 it has been well established that due to the strong interaction strength between wall-fluid molecules in nanoconfinement, a density oscillation is observed near the wall which influences interfacial transport. The studies by Neek-Amal et al reported that density layering significantly affects water flow through nanoconfinement when the confinement size becomes less than 2 nm.…”

Section: Introductionmentioning

confidence: 99%

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The validity of the continuum modeling limit in a single pore flows to the molecular scale

Hossain,

Kim

2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The validity of the continuum modeling limit in a single pore flows to the molecular scale

Hossain,

Kim

2023

Phys. Chem. Chem. Phys.

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Revealing molecular insights into surface charge and local viscosity in electroosmotic flows

Masuduzzaman,

Kim

2024

Physics of Fluids

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The limitations of the continuum theory in predicting osmotic response at the nanoscale stem from its lack of molecular-level insight into local fluid properties and the interfacial structure of fluid and electrolyte solutions. To overcome this challenge, our study integrates molecular dynamics (MD) simulation with the continuum framework to explore how surface charge and various hydrodynamic properties impact electroosmotic flow (EOF). The failure of continuum theories to account for molecular interactions and geometric boundaries leads to significant disparities between MD simulations and continuum predictions, influenced by local fluid properties and the electric field. Emphasizing the importance of incorporating appropriate local hydrodynamic properties and atomic interface boundary conditions, our findings bridge the gap between MD simulations and continuum EOF predictions. Our computational results and theoretical model, considering surface charge, atomic interface boundaries, and dynamic structure-based hydrodynamic properties, provide crucial insights and guidance for EOF investigations.

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Atomic boundary position and steric effects on ion transport and separation through nanoporous graphene membrane

Cited by 2 publications

References 61 publications

The validity of the continuum modeling limit in a single pore flows to the molecular scale

The validity of the continuum modeling limit in a single pore flows to the molecular scale

Revealing molecular insights into surface charge and local viscosity in electroosmotic flows

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